data_11596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11596 _Entry.Title ; Gallium ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-08-04 _Entry.Accession_date 2015-08-04 _Entry.Last_release_date 2015-08-04 _Entry.Original_release_date 2015-08-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Risa Mutoh . . . . 11596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 275 11596 '15N chemical shifts' 92 11596 '1H chemical shifts' 92 11596 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 2 . . 2020-03-11 2015-08-04 update author 'update entry citation' 11596 1 . . 2017-03-08 2015-08-04 original author 'original release' 11596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5AUI . 11596 PDB 5AUK . 11596 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11596 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 26348494 _Citation.DOI 10.1021/acs.biochem.5b00601 _Citation.Full_citation . _Citation.Title ; X-ray Structure and Nuclear Magnetic Resonance Analysis of the Interaction Sites of the Ga-substituted Cyanobacterial Ferredoxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 39 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD . _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 6052 _Citation.Page_last 6061 _Citation.Year 2015 _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 Risa Mutoh R. . . . 11596 1 2 Norifumi Muraki N. . . . 11596 1 3 Kanako Shinmura K. . . . 11596 1 4 Hisako Kubota-Kawai H. . . . 11596 1 5 Young-Ho Lee Y. H. . . 11596 1 6 Marc Nowaczyk M. M. . . 11596 1 7 Matthias Rogner M. . . . 11596 1 8 Toshiharu Hase T. . . . 11596 1 9 Takahisa Ikegami T. . . . 11596 1 10 Genji Kurisu G. . . . 11596 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ferredoxin 11596 1 galliuim 11596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11596 _Assembly.ID 1 _Assembly.Name 'gallium ferredoxin' _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 'gallium ferredoxin' 1 $gallium_ferredoxin A . yes native no no . . . 11596 1 2 'GALLIUM (III) ION' 2 $entity_GA B . no native no no . . . 11596 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 'gallium ferredoxin' 1 CYS 40 40 SG . 2 'GALLIUM (III) ION' 2 GA 1 1 GA . . . 40 CYS SG . . . . . GA 11596 1 2 coordination single . 1 'gallium ferredoxin' 1 CYS 45 45 SG . 2 'GALLIUM (III) ION' 2 GA 1 1 GA . . . 45 CYS SG . . . . . GA 11596 1 3 coordination single . 1 'gallium ferredoxin' 1 CYS 48 48 SG . 2 'GALLIUM (III) ION' 2 GA 1 1 GA . . . 48 CYS SG . . . . . GA 11596 1 4 coordination single . 1 'gallium ferredoxin' 1 CYS 78 78 SG . 2 'GALLIUM (III) ION' 2 GA 1 1 GA . . . 78 CYS SG . . . . . GA 11596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_gallium_ferredoxin _Entity.Sf_category entity _Entity.Sf_framecode gallium_ferredoxin _Entity.Entry_ID 11596 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name gallium_ferredoxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATYKVTLVRPDGSETTIDVP EDEYILDVAEEQGLDLPFSC RAGACSTCAGKLLEGEVDQS DQSFLDDDQIEKGFVLTCVA YPRSDCKILTNQEEELY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 1 ALA . 11596 1 2 2 THR . 11596 1 3 3 TYR . 11596 1 4 4 LYS . 11596 1 5 5 VAL . 11596 1 6 6 THR . 11596 1 7 7 LEU . 11596 1 8 8 VAL . 11596 1 9 9 ARG . 11596 1 10 10 PRO . 11596 1 11 11 ASP . 11596 1 12 12 GLY . 11596 1 13 13 SER . 11596 1 14 14 GLU . 11596 1 15 15 THR . 11596 1 16 16 THR . 11596 1 17 17 ILE . 11596 1 18 18 ASP . 11596 1 19 19 VAL . 11596 1 20 20 PRO . 11596 1 21 21 GLU . 11596 1 22 22 ASP . 11596 1 23 23 GLU . 11596 1 24 24 TYR . 11596 1 25 25 ILE . 11596 1 26 26 LEU . 11596 1 27 27 ASP . 11596 1 28 28 VAL . 11596 1 29 29 ALA . 11596 1 30 30 GLU . 11596 1 31 31 GLU . 11596 1 32 32 GLN . 11596 1 33 33 GLY . 11596 1 34 34 LEU . 11596 1 35 35 ASP . 11596 1 36 36 LEU . 11596 1 37 37 PRO . 11596 1 38 38 PHE . 11596 1 39 39 SER . 11596 1 40 40 CYS . 11596 1 41 41 ARG . 11596 1 42 42 ALA . 11596 1 43 43 GLY . 11596 1 44 44 ALA . 11596 1 45 45 CYS . 11596 1 46 46 SER . 11596 1 47 47 THR . 11596 1 48 48 CYS . 11596 1 49 49 ALA . 11596 1 50 50 GLY . 11596 1 51 51 LYS . 11596 1 52 52 LEU . 11596 1 53 53 LEU . 11596 1 54 54 GLU . 11596 1 55 55 GLY . 11596 1 56 56 GLU . 11596 1 57 57 VAL . 11596 1 58 58 ASP . 11596 1 59 59 GLN . 11596 1 60 60 SER . 11596 1 61 61 ASP . 11596 1 62 62 GLN . 11596 1 63 63 SER . 11596 1 64 64 PHE . 11596 1 65 65 LEU . 11596 1 66 66 ASP . 11596 1 67 67 ASP . 11596 1 68 68 ASP . 11596 1 69 69 GLN . 11596 1 70 70 ILE . 11596 1 71 71 GLU . 11596 1 72 72 LYS . 11596 1 73 73 GLY . 11596 1 74 74 PHE . 11596 1 75 75 VAL . 11596 1 76 76 LEU . 11596 1 77 77 THR . 11596 1 78 78 CYS . 11596 1 79 79 VAL . 11596 1 80 80 ALA . 11596 1 81 81 TYR . 11596 1 82 82 PRO . 11596 1 83 83 ARG . 11596 1 84 84 SER . 11596 1 85 85 ASP . 11596 1 86 86 CYS . 11596 1 87 87 LYS . 11596 1 88 88 ILE . 11596 1 89 89 LEU . 11596 1 90 90 THR . 11596 1 91 91 ASN . 11596 1 92 92 GLN . 11596 1 93 93 GLU . 11596 1 94 94 GLU . 11596 1 95 95 GLU . 11596 1 96 96 LEU . 11596 1 97 97 TYR . 11596 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 11596 1 . THR 2 2 11596 1 . TYR 3 3 11596 1 . LYS 4 4 11596 1 . VAL 5 5 11596 1 . THR 6 6 11596 1 . LEU 7 7 11596 1 . VAL 8 8 11596 1 . ARG 9 9 11596 1 . PRO 10 10 11596 1 . ASP 11 11 11596 1 . GLY 12 12 11596 1 . SER 13 13 11596 1 . GLU 14 14 11596 1 . THR 15 15 11596 1 . THR 16 16 11596 1 . ILE 17 17 11596 1 . ASP 18 18 11596 1 . VAL 19 19 11596 1 . PRO 20 20 11596 1 . GLU 21 21 11596 1 . ASP 22 22 11596 1 . GLU 23 23 11596 1 . TYR 24 24 11596 1 . ILE 25 25 11596 1 . LEU 26 26 11596 1 . ASP 27 27 11596 1 . VAL 28 28 11596 1 . ALA 29 29 11596 1 . GLU 30 30 11596 1 . GLU 31 31 11596 1 . GLN 32 32 11596 1 . GLY 33 33 11596 1 . LEU 34 34 11596 1 . ASP 35 35 11596 1 . LEU 36 36 11596 1 . PRO 37 37 11596 1 . PHE 38 38 11596 1 . SER 39 39 11596 1 . CYS 40 40 11596 1 . ARG 41 41 11596 1 . ALA 42 42 11596 1 . GLY 43 43 11596 1 . ALA 44 44 11596 1 . CYS 45 45 11596 1 . SER 46 46 11596 1 . THR 47 47 11596 1 . CYS 48 48 11596 1 . ALA 49 49 11596 1 . GLY 50 50 11596 1 . LYS 51 51 11596 1 . LEU 52 52 11596 1 . LEU 53 53 11596 1 . GLU 54 54 11596 1 . GLY 55 55 11596 1 . GLU 56 56 11596 1 . VAL 57 57 11596 1 . ASP 58 58 11596 1 . GLN 59 59 11596 1 . SER 60 60 11596 1 . ASP 61 61 11596 1 . GLN 62 62 11596 1 . SER 63 63 11596 1 . PHE 64 64 11596 1 . LEU 65 65 11596 1 . ASP 66 66 11596 1 . ASP 67 67 11596 1 . ASP 68 68 11596 1 . GLN 69 69 11596 1 . ILE 70 70 11596 1 . GLU 71 71 11596 1 . LYS 72 72 11596 1 . GLY 73 73 11596 1 . PHE 74 74 11596 1 . VAL 75 75 11596 1 . LEU 76 76 11596 1 . THR 77 77 11596 1 . CYS 78 78 11596 1 . VAL 79 79 11596 1 . ALA 80 80 11596 1 . TYR 81 81 11596 1 . PRO 82 82 11596 1 . ARG 83 83 11596 1 . SER 84 84 11596 1 . ASP 85 85 11596 1 . CYS 86 86 11596 1 . LYS 87 87 11596 1 . ILE 88 88 11596 1 . LEU 89 89 11596 1 . THR 90 90 11596 1 . ASN 91 91 11596 1 . GLN 92 92 11596 1 . GLU 93 93 11596 1 . GLU 94 94 11596 1 . GLU 95 95 11596 1 . LEU 96 96 11596 1 . TYR 97 97 11596 1 stop_ save_ save_entity_GA _Entity.Sf_category entity _Entity.Sf_framecode entity_GA _Entity.Entry_ID 11596 _Entity.ID 2 _Entity.BMRB_code GA _Entity.Name 'GALLIUM (III) ION' _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 GA _Entity.Nonpolymer_comp_label $chem_comp_GA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 69.723 _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 'GALLIUM (III) ION' BMRB 11596 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'GALLIUM (III) ION' BMRB 11596 2 GA 'Three letter code' 11596 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 GA $chem_comp_GA 11596 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 11596 _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 $gallium_ferredoxin . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 11596 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 11596 _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 $gallium_ferredoxin . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pET28a . . . 11596 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GA _Chem_comp.Entry_ID 11596 _Chem_comp.ID GA _Chem_comp.Provenance PDB _Chem_comp.Name 'GALLIUM (III) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GA _Chem_comp.PDB_code GA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GA _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/Ga/q+3 _Chem_comp.Mon_nstd_flag . _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 3 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ga _Chem_comp.Formula_weight 69.723 _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 CKHJYUSOUQDYEN-UHFFFAOYSA-N InChIKey InChI 1.03 11596 GA InChI=1S/Ga/q+3 InChI InChI 1.03 11596 GA [Ga+3] SMILES ACDLabs 10.04 11596 GA [Ga+3] SMILES CACTVS 3.341 11596 GA [Ga+3] SMILES 'OpenEye OEToolkits' 1.5.0 11596 GA [Ga+3] SMILES_CANONICAL CACTVS 3.341 11596 GA [Ga+3] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11596 GA 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 gallium 'SYSTEMATIC NAME' ACDLabs 10.04 11596 GA 'gallium(+3) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11596 GA 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 GA GA GA GA . GA . . N 3 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 11596 GA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11596 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'gallium ferredoxin' '[U-13C; U-15N]' . . 1 $gallium_ferredoxin . protein 0.1 . . mM . . . . 11596 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 11596 1 3 'sodium chloride' 'natural abundance' . . . . . salt 50 . . mM . . . . 11596 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 11596 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 11596 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 11596 _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' 50 . mM 11596 1 pH 6.8 . pH 11596 1 pressure 1 . atm 11596 1 temperature 298 . K 11596 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11596 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11596 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 11596 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11596 _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 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11596 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 11596 _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 spectrometer_1 Bruker Avance . 600 . . . 11596 1 2 spectrometer_2 Bruker Avance . 950 . . . 11596 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 11596 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11596 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11596 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11596 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11596 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11596 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11596 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11596 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 11596 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 11596 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 11596 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11596 _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 $chemical_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 '3D HNCO' 1 $sample_1 isotropic 11596 1 2 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11596 1 3 '3D HNCA' 1 $sample_1 isotropic 11596 1 4 '3D HNCACB' 1 $sample_1 isotropic 11596 1 5 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11596 1 6 '3D HN(CO)CA' 1 $sample_1 isotropic 11596 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 2 2 THR H H 1 8.147 . . 1 . . . . . 2 T H . 11596 1 2 . 1 . 1 2 2 THR C C 13 172.186 . . 1 . . . . . 2 T CO . 11596 1 3 . 1 . 1 2 2 THR CA C 13 61.111 . . 1 . . . . . 2 T CA . 11596 1 4 . 1 . 1 2 2 THR CB C 13 70.317 . . 1 . . . . . 2 T CB . 11596 1 5 . 1 . 1 2 2 THR N N 15 115.776 . . 1 . . . . . 2 T N . 11596 1 6 . 1 . 1 3 3 TYR H H 1 8.247 . . 1 . . . . . 3 Y H . 11596 1 7 . 1 . 1 3 3 TYR C C 13 174.264 . . 1 . . . . . 3 Y CO . 11596 1 8 . 1 . 1 3 3 TYR CA C 13 57.033 . . 1 . . . . . 3 Y CA . 11596 1 9 . 1 . 1 3 3 TYR CB C 13 41.913 . . 1 . . . . . 3 Y CB . 11596 1 10 . 1 . 1 3 3 TYR N N 15 124.875 . . 1 . . . . . 3 Y N . 11596 1 11 . 1 . 1 4 4 LYS H H 1 9.112 . . 1 . . . . . 4 K H . 11596 1 12 . 1 . 1 4 4 LYS C C 13 176.556 . . 1 . . . . . 4 K CO . 11596 1 13 . 1 . 1 4 4 LYS CA C 13 55.189 . . 1 . . . . . 4 K CA . 11596 1 14 . 1 . 1 4 4 LYS CB C 13 32.438 . . 1 . . . . . 4 K CB . 11596 1 15 . 1 . 1 4 4 LYS N N 15 121.187 . . 1 . . . . . 4 K N . 11596 1 16 . 1 . 1 5 5 VAL H H 1 9.558 . . 1 . . . . . 5 V H . 11596 1 17 . 1 . 1 5 5 VAL C C 13 174.796 . . 1 . . . . . 5 V CO . 11596 1 18 . 1 . 1 5 5 VAL CA C 13 61.017 . . 1 . . . . . 5 V CA . 11596 1 19 . 1 . 1 5 5 VAL CB C 13 33.246 . . 1 . . . . . 5 V CB . 11596 1 20 . 1 . 1 5 5 VAL N N 15 127.94 . . 1 . . . . . 5 V N . 11596 1 21 . 1 . 1 6 6 THR H H 1 9.374 . . 1 . . . . . 6 T H . 11596 1 22 . 1 . 1 6 6 THR C C 13 172.808 . . 1 . . . . . 6 T CO . 11596 1 23 . 1 . 1 6 6 THR CA C 13 62.312 . . 1 . . . . . 6 T CA . 11596 1 24 . 1 . 1 6 6 THR CB C 13 69.496 . . 1 . . . . . 6 T CB . 11596 1 25 . 1 . 1 6 6 THR N N 15 125.908 . . 1 . . . . . 6 T N . 11596 1 26 . 1 . 1 7 7 LEU H H 1 9.352 . . 1 . . . . . 7 L H . 11596 1 27 . 1 . 1 7 7 LEU C C 13 174.914 . . 1 . . . . . 7 L CO . 11596 1 28 . 1 . 1 7 7 LEU CA C 13 52.97 . . 1 . . . . . 7 L CA . 11596 1 29 . 1 . 1 7 7 LEU CB C 13 41.762 . . 1 . . . . . 7 L CB . 11596 1 30 . 1 . 1 7 7 LEU N N 15 130.039 . . 1 . . . . . 7 L N . 11596 1 31 . 1 . 1 8 8 VAL H H 1 9.232 . . 1 . . . . . 8 V H . 11596 1 32 . 1 . 1 8 8 VAL C C 13 175.842 . . 1 . . . . . 8 V CO . 11596 1 33 . 1 . 1 8 8 VAL CA C 13 61.046 . . 1 . . . . . 8 V CA . 11596 1 34 . 1 . 1 8 8 VAL CB C 13 32.862 . . 1 . . . . . 8 V CB . 11596 1 35 . 1 . 1 8 8 VAL N N 15 126.113 . . 1 . . . . . 8 V N . 11596 1 36 . 1 . 1 9 9 ARG H H 1 8.866 . . 1 . . . . . 9 R H . 11596 1 37 . 1 . 1 9 9 ARG C C 13 177.784 . . 1 . . . . . 9 R CO . 11596 1 38 . 1 . 1 9 9 ARG CA C 13 53.401 . . 1 . . . . . 9 R CA . 11596 1 39 . 1 . 1 9 9 ARG CB C 13 27.581 . . 1 . . . . . 9 R CB . 11596 1 40 . 1 . 1 9 9 ARG N N 15 125.971 . . 1 . . . . . 9 R N . 11596 1 41 . 1 . 1 10 10 PRO C C 13 176.409 . . 1 . . . . . 10 P CO . 11596 1 42 . 1 . 1 10 10 PRO CA C 13 65.445 . . 1 . . . . . 10 P CA . 11596 1 43 . 1 . 1 10 10 PRO CB C 13 31.89 . . 1 . . . . . 10 P CB . 11596 1 44 . 1 . 1 11 11 ASP H H 1 7.511 . . 1 . . . . . 11 D H . 11596 1 45 . 1 . 1 11 11 ASP C C 13 177.109 . . 1 . . . . . 11 D CO . 11596 1 46 . 1 . 1 11 11 ASP CA C 13 53.49 . . 1 . . . . . 11 D CA . 11596 1 47 . 1 . 1 11 11 ASP CB C 13 39.572 . . 1 . . . . . 11 D CB . 11596 1 48 . 1 . 1 11 11 ASP N N 15 113.206 . . 1 . . . . . 11 D N . 11596 1 49 . 1 . 1 12 12 GLY H H 1 8.492 . . 1 . . . . . 12 G H . 11596 1 50 . 1 . 1 12 12 GLY C C 13 174.513 . . 1 . . . . . 12 G CO . 11596 1 51 . 1 . 1 12 12 GLY CA C 13 44.952 . . 1 . . . . . 12 G CA . 11596 1 52 . 1 . 1 12 12 GLY N N 15 109.727 . . 1 . . . . . 12 G N . 11596 1 53 . 1 . 1 13 13 SER H H 1 8.318 . . 1 . . . . . 13 S H . 11596 1 54 . 1 . 1 13 13 SER C C 13 172.447 . . 1 . . . . . 13 S CO . 11596 1 55 . 1 . 1 13 13 SER CA C 13 58.961 . . 1 . . . . . 13 S CA . 11596 1 56 . 1 . 1 13 13 SER CB C 13 63.997 . . 1 . . . . . 13 S CB . 11596 1 57 . 1 . 1 13 13 SER N N 15 118.51 . . 1 . . . . . 13 S N . 11596 1 58 . 1 . 1 14 14 GLU H H 1 8.387 . . 1 . . . . . 14 E H . 11596 1 59 . 1 . 1 14 14 GLU C C 13 176.206 . . 1 . . . . . 14 E CO . 11596 1 60 . 1 . 1 14 14 GLU CA C 13 54.722 . . 1 . . . . . 14 E CA . 11596 1 61 . 1 . 1 14 14 GLU CB C 13 33.419 . . 1 . . . . . 14 E CB . 11596 1 62 . 1 . 1 14 14 GLU N N 15 118.067 . . 1 . . . . . 14 E N . 11596 1 63 . 1 . 1 15 15 THR H H 1 8.496 . . 1 . . . . . 15 T H . 11596 1 64 . 1 . 1 15 15 THR C C 13 172.631 . . 1 . . . . . 15 T CO . 11596 1 65 . 1 . 1 15 15 THR CA C 13 61.992 . . 1 . . . . . 15 T CA . 11596 1 66 . 1 . 1 15 15 THR CB C 13 71.737 . . 1 . . . . . 15 T CB . 11596 1 67 . 1 . 1 15 15 THR N N 15 118.517 . . 1 . . . . . 15 T N . 11596 1 68 . 1 . 1 16 16 THR H H 1 8.959 . . 1 . . . . . 16 T H . 11596 1 69 . 1 . 1 16 16 THR C C 13 173.631 . . 1 . . . . . 16 T CO . 11596 1 70 . 1 . 1 16 16 THR CA C 13 62.341 . . 1 . . . . . 16 T CA . 11596 1 71 . 1 . 1 16 16 THR CB C 13 69.917 . . 1 . . . . . 16 T CB . 11596 1 72 . 1 . 1 16 16 THR N N 15 124.661 . . 1 . . . . . 16 T N . 11596 1 73 . 1 . 1 17 17 ILE H H 1 9.018 . . 1 . . . . . 17 I H . 11596 1 74 . 1 . 1 17 17 ILE C C 13 173.165 . . 1 . . . . . 17 I CO . 11596 1 75 . 1 . 1 17 17 ILE CA C 13 58.957 . . 1 . . . . . 17 I CA . 11596 1 76 . 1 . 1 17 17 ILE CB C 13 41.572 . . 1 . . . . . 17 I CB . 11596 1 77 . 1 . 1 17 17 ILE N N 15 122.121 . . 1 . . . . . 17 I N . 11596 1 78 . 1 . 1 18 18 ASP H H 1 8.51 . . 1 . . . . . 18 D H . 11596 1 79 . 1 . 1 18 18 ASP C C 13 175.504 . . 1 . . . . . 18 D CO . 11596 1 80 . 1 . 1 18 18 ASP CA C 13 53.54 . . 1 . . . . . 18 D CA . 11596 1 81 . 1 . 1 18 18 ASP CB C 13 41.718 . . 1 . . . . . 18 D CB . 11596 1 82 . 1 . 1 18 18 ASP N N 15 123.205 . . 1 . . . . . 18 D N . 11596 1 83 . 1 . 1 19 19 VAL H H 1 9.513 . . 1 . . . . . 19 V H . 11596 1 84 . 1 . 1 19 19 VAL C C 13 173.614 . . 1 . . . . . 19 V CO . 11596 1 85 . 1 . 1 19 19 VAL CA C 13 58.939 . . 1 . . . . . 19 V CA . 11596 1 86 . 1 . 1 19 19 VAL CB C 13 35.125 . . 1 . . . . . 19 V CB . 11596 1 87 . 1 . 1 19 19 VAL N N 15 124.296 . . 1 . . . . . 19 V N . 11596 1 88 . 1 . 1 20 20 PRO C C 13 179.05 . . 1 . . . . . 20 P CO . 11596 1 89 . 1 . 1 20 20 PRO CA C 13 57.934 . . 1 . . . . . 20 P CA . 11596 1 90 . 1 . 1 20 20 PRO CB C 13 29.576 . . 1 . . . . . 20 P CB . 11596 1 91 . 1 . 1 21 21 GLU H H 1 7.369 . . 1 . . . . . 21 E H . 11596 1 92 . 1 . 1 21 21 GLU C C 13 177.807 . . 1 . . . . . 21 E CO . 11596 1 93 . 1 . 1 21 21 GLU CA C 13 66.009 . . 1 . . . . . 21 E CA . 11596 1 94 . 1 . 1 21 21 GLU CB C 13 31.449 . . 1 . . . . . 21 E CB . 11596 1 95 . 1 . 1 21 21 GLU N N 15 120.124 . . 1 . . . . . 21 E N . 11596 1 96 . 1 . 1 22 22 ASP H H 1 8.285 . . 1 . . . . . 22 D H . 11596 1 97 . 1 . 1 22 22 ASP C C 13 179.263 . . 1 . . . . . 22 D CO . 11596 1 98 . 1 . 1 22 22 ASP CA C 13 55.963 . . 1 . . . . . 22 D CA . 11596 1 99 . 1 . 1 22 22 ASP CB C 13 18.465 . . 1 . . . . . 22 D CB . 11596 1 100 . 1 . 1 22 22 ASP N N 15 122.124 . . 1 . . . . . 22 D N . 11596 1 101 . 1 . 1 23 23 GLU H H 1 8.612 . . 1 . . . . . 23 E H . 11596 1 102 . 1 . 1 23 23 GLU C C 13 181.09 . . 1 . . . . . 23 E CO . 11596 1 103 . 1 . 1 23 23 GLU CA C 13 59.244 . . 1 . . . . . 23 E CA . 11596 1 104 . 1 . 1 23 23 GLU CB C 13 30.068 . . 1 . . . . . 23 E CB . 11596 1 105 . 1 . 1 23 23 GLU N N 15 117.716 . . 1 . . . . . 23 E N . 11596 1 106 . 1 . 1 24 24 TYR H H 1 7.869 . . 1 . . . . . 24 Y H . 11596 1 107 . 1 . 1 24 24 TYR C C 13 176.043 . . 1 . . . . . 24 Y CO . 11596 1 108 . 1 . 1 24 24 TYR CA C 13 60.843 . . 1 . . . . . 24 Y CA . 11596 1 109 . 1 . 1 24 24 TYR CB C 13 43.704 . . 1 . . . . . 24 Y CB . 11596 1 110 . 1 . 1 24 24 TYR N N 15 122.896 . . 1 . . . . . 24 Y N . 11596 1 111 . 1 . 1 25 25 ILE H H 1 10.452 . . 1 . . . . . 25 I H . 11596 1 112 . 1 . 1 25 25 ILE C C 13 178.073 . . 1 . . . . . 25 I CO . 11596 1 113 . 1 . 1 25 25 ILE CA C 13 54.384 . . 1 . . . . . 25 I CA . 11596 1 114 . 1 . 1 25 25 ILE CB C 13 42.44 . . 1 . . . . . 25 I CB . 11596 1 115 . 1 . 1 25 25 ILE N N 15 121.026 . . 1 . . . . . 25 I N . 11596 1 116 . 1 . 1 26 26 LEU H H 1 8.654 . . 1 . . . . . 26 L H . 11596 1 117 . 1 . 1 26 26 LEU C C 13 175.966 . . 1 . . . . . 26 L CO . 11596 1 118 . 1 . 1 26 26 LEU CA C 13 51.974 . . 1 . . . . . 26 L CA . 11596 1 119 . 1 . 1 26 26 LEU CB C 13 41.328 . . 1 . . . . . 26 L CB . 11596 1 120 . 1 . 1 26 26 LEU N N 15 122.552 . . 1 . . . . . 26 L N . 11596 1 121 . 1 . 1 27 27 ASP H H 1 8.283 . . 1 . . . . . 27 D H . 11596 1 122 . 1 . 1 27 27 ASP C C 13 178.812 . . 1 . . . . . 27 D CO . 11596 1 123 . 1 . 1 27 27 ASP CA C 13 57.965 . . 1 . . . . . 27 D CA . 11596 1 124 . 1 . 1 27 27 ASP CB C 13 40.399 . . 1 . . . . . 27 D CB . 11596 1 125 . 1 . 1 27 27 ASP N N 15 116.62 . . 1 . . . . . 27 D N . 11596 1 126 . 1 . 1 28 28 VAL H H 1 8.111 . . 1 . . . . . 28 V H . 11596 1 127 . 1 . 1 28 28 VAL C C 13 178.455 . . 1 . . . . . 28 V CO . 11596 1 128 . 1 . 1 28 28 VAL CA C 13 57.508 . . 1 . . . . . 28 V CA . 11596 1 129 . 1 . 1 28 28 VAL N N 15 121.392 . . 1 . . . . . 28 V N . 11596 1 130 . 1 . 1 29 29 ALA H H 1 8.611 . . 1 . . . . . 29 A H . 11596 1 131 . 1 . 1 29 29 ALA C C 13 179.373 . . 1 . . . . . 29 A CO . 11596 1 132 . 1 . 1 29 29 ALA CA C 13 59.175 . . 1 . . . . . 29 A CA . 11596 1 133 . 1 . 1 29 29 ALA CB C 13 28.767 . . 1 . . . . . 29 A CB . 11596 1 134 . 1 . 1 29 29 ALA N N 15 120.257 . . 1 . . . . . 29 A N . 11596 1 135 . 1 . 1 30 30 GLU H H 1 8.37 . . 1 . . . . . 30 E H . 11596 1 136 . 1 . 1 30 30 GLU C C 13 181.339 . . 1 . . . . . 30 E CO . 11596 1 137 . 1 . 1 30 30 GLU CA C 13 64.746 . . 1 . . . . . 30 E CA . 11596 1 138 . 1 . 1 30 30 GLU CB C 13 37.677 . . 1 . . . . . 30 E CB . 11596 1 139 . 1 . 1 30 30 GLU N N 15 120.734 . . 1 . . . . . 30 E N . 11596 1 140 . 1 . 1 31 31 GLU H H 1 8.333 . . 1 . . . . . 31 E H . 11596 1 141 . 1 . 1 31 31 GLU C C 13 178.324 . . 1 . . . . . 31 E CO . 11596 1 142 . 1 . 1 31 31 GLU CA C 13 59.509 . . 1 . . . . . 31 E CA . 11596 1 143 . 1 . 1 31 31 GLU CB C 13 29.161 . . 1 . . . . . 31 E CB . 11596 1 144 . 1 . 1 31 31 GLU N N 15 123.965 . . 1 . . . . . 31 E N . 11596 1 145 . 1 . 1 32 32 GLN H H 1 7.834 . . 1 . . . . . 32 Q H . 11596 1 146 . 1 . 1 32 32 GLN C C 13 175.861 . . 1 . . . . . 32 Q CO . 11596 1 147 . 1 . 1 32 32 GLN CA C 13 55.168 . . 1 . . . . . 32 Q CA . 11596 1 148 . 1 . 1 32 32 GLN CB C 13 28.291 . . 1 . . . . . 32 Q CB . 11596 1 149 . 1 . 1 32 32 GLN N N 15 115.043 . . 1 . . . . . 32 Q N . 11596 1 150 . 1 . 1 33 33 GLY H H 1 7.866 . . 1 . . . . . 33 G H . 11596 1 151 . 1 . 1 33 33 GLY C C 13 174.938 . . 1 . . . . . 33 G CO . 11596 1 152 . 1 . 1 33 33 GLY CA C 13 46.03 . . 1 . . . . . 33 G CA . 11596 1 153 . 1 . 1 33 33 GLY N N 15 107.266 . . 1 . . . . . 33 G N . 11596 1 154 . 1 . 1 34 34 LEU H H 1 8.075 . . 1 . . . . . 34 L H . 11596 1 155 . 1 . 1 34 34 LEU C C 13 176.057 . . 1 . . . . . 34 L CO . 11596 1 156 . 1 . 1 34 34 LEU CA C 13 55.11 . . 1 . . . . . 34 L CA . 11596 1 157 . 1 . 1 34 34 LEU CB C 13 42.2 . . 1 . . . . . 34 L CB . 11596 1 158 . 1 . 1 34 34 LEU N N 15 120.505 . . 1 . . . . . 34 L N . 11596 1 159 . 1 . 1 35 35 ASP H H 1 8.492 . . 1 . . . . . 35 D H . 11596 1 160 . 1 . 1 35 35 ASP C C 13 175.299 . . 1 . . . . . 35 D CO . 11596 1 161 . 1 . 1 35 35 ASP CA C 13 53.301 . . 1 . . . . . 35 D CA . 11596 1 162 . 1 . 1 35 35 ASP CB C 13 40.08 . . 1 . . . . . 35 D CB . 11596 1 163 . 1 . 1 35 35 ASP N N 15 122.065 . . 1 . . . . . 35 D N . 11596 1 164 . 1 . 1 36 36 LEU H H 1 7.991 . . 1 . . . . . 36 L H . 11596 1 165 . 1 . 1 36 36 LEU CB C 13 41.322 . . 1 . . . . . 36 L CB . 11596 1 166 . 1 . 1 36 36 LEU N N 15 124.192 . . 1 . . . . . 36 L N . 11596 1 167 . 1 . 1 37 37 PRO C C 13 176.718 . . 1 . . . . . 37 P CO . 11596 1 168 . 1 . 1 37 37 PRO CA C 13 62.551 . . 1 . . . . . 37 P CA . 11596 1 169 . 1 . 1 37 37 PRO CB C 13 32.244 . . 1 . . . . . 37 P CB . 11596 1 170 . 1 . 1 38 38 PHE H H 1 7.646 . . 1 . . . . . 38 F H . 11596 1 171 . 1 . 1 38 38 PHE C C 13 172.778 . . 1 . . . . . 38 F CO . 11596 1 172 . 1 . 1 38 38 PHE CA C 13 58.061 . . 1 . . . . . 38 F CA . 11596 1 173 . 1 . 1 38 38 PHE CB C 13 40.459 . . 1 . . . . . 38 F CB . 11596 1 174 . 1 . 1 38 38 PHE N N 15 111.292 . . 1 . . . . . 38 F N . 11596 1 175 . 1 . 1 39 39 SER H H 1 8.727 . . 1 . . . . . 39 S H . 11596 1 176 . 1 . 1 39 39 SER C C 13 173.788 . . 1 . . . . . 39 S CO . 11596 1 177 . 1 . 1 39 39 SER CA C 13 59.088 . . 1 . . . . . 39 S CA . 11596 1 178 . 1 . 1 39 39 SER CB C 13 62.573 . . 1 . . . . . 39 S CB . 11596 1 179 . 1 . 1 39 39 SER N N 15 115.545 . . 1 . . . . . 39 S N . 11596 1 180 . 1 . 1 40 40 CYS H H 1 7.617 . . 1 . . . . . 40 C H . 11596 1 181 . 1 . 1 40 40 CYS C C 13 174.624 . . 1 . . . . . 40 C CO . 11596 1 182 . 1 . 1 40 40 CYS CA C 13 61.732 . . 1 . . . . . 40 C CA . 11596 1 183 . 1 . 1 40 40 CYS CB C 13 31.461 . . 1 . . . . . 40 C CB . 11596 1 184 . 1 . 1 40 40 CYS N N 15 125.812 . . 1 . . . . . 40 C N . 11596 1 185 . 1 . 1 41 41 ARG H H 1 9.946 . . 1 . . . . . 41 R H . 11596 1 186 . 1 . 1 41 41 ARG C C 13 176.456 . . 1 . . . . . 41 R CO . 11596 1 187 . 1 . 1 41 41 ARG CA C 13 57.397 . . 1 . . . . . 41 R CA . 11596 1 188 . 1 . 1 41 41 ARG CB C 13 30.544 . . 1 . . . . . 41 R CB . 11596 1 189 . 1 . 1 41 41 ARG N N 15 127.278 . . 1 . . . . . 41 R N . 11596 1 190 . 1 . 1 42 42 ALA H H 1 9.741 . . 1 . . . . . 42 A H . 11596 1 191 . 1 . 1 42 42 ALA C C 13 177.748 . . 1 . . . . . 42 A CO . 11596 1 192 . 1 . 1 42 42 ALA CA C 13 51.459 . . 1 . . . . . 42 A CA . 11596 1 193 . 1 . 1 42 42 ALA CB C 13 21.354 . . 1 . . . . . 42 A CB . 11596 1 194 . 1 . 1 42 42 ALA N N 15 125.215 . . 1 . . . . . 42 A N . 11596 1 195 . 1 . 1 43 43 GLY H H 1 7.884 . . 1 . . . . . 43 G H . 11596 1 196 . 1 . 1 43 43 GLY C C 13 171.968 . . 1 . . . . . 43 G CO . 11596 1 197 . 1 . 1 43 43 GLY CA C 13 48.147 . . 1 . . . . . 43 G CA . 11596 1 198 . 1 . 1 43 43 GLY N N 15 113.8 . . 1 . . . . . 43 G N . 11596 1 199 . 1 . 1 44 44 ALA H H 1 6.798 . . 1 . . . . . 44 A H . 11596 1 200 . 1 . 1 44 44 ALA C C 13 175.228 . . 1 . . . . . 44 A CO . 11596 1 201 . 1 . 1 44 44 ALA CA C 13 51.228 . . 1 . . . . . 44 A CA . 11596 1 202 . 1 . 1 44 44 ALA CB C 13 20.91 . . 1 . . . . . 44 A CB . 11596 1 203 . 1 . 1 44 44 ALA N N 15 124.7 . . 1 . . . . . 44 A N . 11596 1 204 . 1 . 1 45 45 CYS H H 1 7.814 . . 1 . . . . . 45 C H . 11596 1 205 . 1 . 1 45 45 CYS C C 13 168.095 . . 1 . . . . . 45 C CO . 11596 1 206 . 1 . 1 45 45 CYS CA C 13 57.669 . . 1 . . . . . 45 C CA . 11596 1 207 . 1 . 1 45 45 CYS CB C 13 32.125 . . 1 . . . . . 45 C CB . 11596 1 208 . 1 . 1 45 45 CYS N N 15 126.841 . . 1 . . . . . 45 C N . 11596 1 209 . 1 . 1 46 46 SER H H 1 7.041 . . 1 . . . . . 46 S H . 11596 1 210 . 1 . 1 46 46 SER C C 13 177.774 . . 1 . . . . . 46 S CO . 11596 1 211 . 1 . 1 46 46 SER CA C 13 57.71 . . 1 . . . . . 46 S CA . 11596 1 212 . 1 . 1 46 46 SER CB C 13 65.112 . . 1 . . . . . 46 S CB . 11596 1 213 . 1 . 1 46 46 SER N N 15 152.742 . . 1 . . . . . 46 S N . 11596 1 214 . 1 . 1 47 47 THR H H 1 9.379 . . 1 . . . . . 47 T H . 11596 1 215 . 1 . 1 47 47 THR C C 13 175.482 . . 1 . . . . . 47 T CO . 11596 1 216 . 1 . 1 47 47 THR CA C 13 67.396 . . 1 . . . . . 47 T CA . 11596 1 217 . 1 . 1 47 47 THR CB C 13 68.471 . . 1 . . . . . 47 T CB . 11596 1 218 . 1 . 1 47 47 THR N N 15 123.669 . . 1 . . . . . 47 T N . 11596 1 219 . 1 . 1 48 48 CYS H H 1 7.265 . . 1 . . . . . 48 C H . 11596 1 220 . 1 . 1 48 48 CYS C C 13 176.775 . . 1 . . . . . 48 C CO . 11596 1 221 . 1 . 1 48 48 CYS CA C 13 57.516 . . 1 . . . . . 48 C CA . 11596 1 222 . 1 . 1 48 48 CYS N N 15 114.32 . . 1 . . . . . 48 C N . 11596 1 223 . 1 . 1 49 49 ALA H H 1 7.447 . . 1 . . . . . 49 A H . 11596 1 224 . 1 . 1 49 49 ALA C C 13 178.368 . . 1 . . . . . 49 A CO . 11596 1 225 . 1 . 1 49 49 ALA CA C 13 53.843 . . 1 . . . . . 49 A CA . 11596 1 226 . 1 . 1 49 49 ALA CB C 13 19.094 . . 1 . . . . . 49 A CB . 11596 1 227 . 1 . 1 49 49 ALA N N 15 127.27 . . 1 . . . . . 49 A N . 11596 1 228 . 1 . 1 50 50 GLY H H 1 9.918 . . 1 . . . . . 50 G H . 11596 1 229 . 1 . 1 50 50 GLY C C 13 171.219 . . 1 . . . . . 50 G CO . 11596 1 230 . 1 . 1 50 50 GLY CA C 13 43.813 . . 1 . . . . . 50 G CA . 11596 1 231 . 1 . 1 50 50 GLY N N 15 112.736 . . 1 . . . . . 50 G N . 11596 1 232 . 1 . 1 51 51 LYS H H 1 9.24 . . 1 . . . . . 51 K H . 11596 1 233 . 1 . 1 51 51 LYS C C 13 174.504 . . 1 . . . . . 51 K CO . 11596 1 234 . 1 . 1 51 51 LYS CA C 13 54.921 . . 1 . . . . . 51 K CA . 11596 1 235 . 1 . 1 51 51 LYS CB C 13 36.396 . . 1 . . . . . 51 K CB . 11596 1 236 . 1 . 1 51 51 LYS N N 15 120.709 . . 1 . . . . . 51 K N . 11596 1 237 . 1 . 1 52 52 LEU H H 1 9.581 . . 1 . . . . . 52 L H . 11596 1 238 . 1 . 1 52 52 LEU C C 13 175.57 . . 1 . . . . . 52 L CO . 11596 1 239 . 1 . 1 52 52 LEU CA C 13 55.352 . . 1 . . . . . 52 L CA . 11596 1 240 . 1 . 1 52 52 LEU CB C 13 43.024 . . 1 . . . . . 52 L CB . 11596 1 241 . 1 . 1 52 52 LEU N N 15 129.635 . . 1 . . . . . 52 L N . 11596 1 242 . 1 . 1 53 53 LEU H H 1 8.963 . . 1 . . . . . 53 L H . 11596 1 243 . 1 . 1 53 53 LEU C C 13 177.509 . . 1 . . . . . 53 L CO . 11596 1 244 . 1 . 1 53 53 LEU CA C 13 55.71 . . 1 . . . . . 53 L CA . 11596 1 245 . 1 . 1 53 53 LEU CB C 13 42.998 . . 1 . . . . . 53 L CB . 11596 1 246 . 1 . 1 53 53 LEU N N 15 127.879 . . 1 . . . . . 53 L N . 11596 1 247 . 1 . 1 54 54 GLU H H 1 7.549 . . 1 . . . . . 54 E H . 11596 1 248 . 1 . 1 54 54 GLU C C 13 175.2 . . 1 . . . . . 54 E CO . 11596 1 249 . 1 . 1 54 54 GLU CB C 13 33.905 . . 1 . . . . . 54 E CB . 11596 1 250 . 1 . 1 54 54 GLU N N 15 115.425 . . 1 . . . . . 54 E N . 11596 1 251 . 1 . 1 55 55 GLY H H 1 8.561 . . 1 . . . . . 55 G H . 11596 1 252 . 1 . 1 55 55 GLY C C 13 171.951 . . 1 . . . . . 55 G CO . 11596 1 253 . 1 . 1 55 55 GLY CA C 13 44.495 . . 1 . . . . . 55 G CA . 11596 1 254 . 1 . 1 55 55 GLY N N 15 109.892 . . 1 . . . . . 55 G N . 11596 1 255 . 1 . 1 56 56 GLU H H 1 7.513 . . 1 . . . . . 56 E H . 11596 1 256 . 1 . 1 56 56 GLU C C 13 174.619 . . 1 . . . . . 56 E CO . 11596 1 257 . 1 . 1 56 56 GLU CA C 13 55.102 . . 1 . . . . . 56 E CA . 11596 1 258 . 1 . 1 56 56 GLU CB C 13 34.236 . . 1 . . . . . 56 E CB . 11596 1 259 . 1 . 1 56 56 GLU N N 15 117.068 . . 1 . . . . . 56 E N . 11596 1 260 . 1 . 1 57 57 VAL H H 1 8.485 . . 1 . . . . . 57 V H . 11596 1 261 . 1 . 1 57 57 VAL C C 13 174.637 . . 1 . . . . . 57 V CO . 11596 1 262 . 1 . 1 57 57 VAL CA C 13 58.458 . . 1 . . . . . 57 V CA . 11596 1 263 . 1 . 1 57 57 VAL CB C 13 35.962 . . 1 . . . . . 57 V CB . 11596 1 264 . 1 . 1 57 57 VAL N N 15 113.124 . . 1 . . . . . 57 V N . 11596 1 265 . 1 . 1 58 58 ASP H H 1 9.426 . . 1 . . . . . 58 D H . 11596 1 266 . 1 . 1 58 58 ASP C C 13 175.666 . . 1 . . . . . 58 D CO . 11596 1 267 . 1 . 1 58 58 ASP CA C 13 53.512 . . 1 . . . . . 58 D CA . 11596 1 268 . 1 . 1 58 58 ASP CB C 13 42.909 . . 1 . . . . . 58 D CB . 11596 1 269 . 1 . 1 58 58 ASP N N 15 120.781 . . 1 . . . . . 58 D N . 11596 1 270 . 1 . 1 59 59 GLN H H 1 9.27 . . 1 . . . . . 59 Q H . 11596 1 271 . 1 . 1 59 59 GLN C C 13 176.479 . . 1 . . . . . 59 Q CO . 11596 1 272 . 1 . 1 59 59 GLN CA C 13 52.953 . . 1 . . . . . 59 Q CA . 11596 1 273 . 1 . 1 59 59 GLN CB C 13 27.856 . . 1 . . . . . 59 Q CB . 11596 1 274 . 1 . 1 59 59 GLN N N 15 124.223 . . 1 . . . . . 59 Q N . 11596 1 275 . 1 . 1 60 60 SER H H 1 8.523 . . 1 . . . . . 60 S H . 11596 1 276 . 1 . 1 60 60 SER C C 13 175.223 . . 1 . . . . . 60 S CO . 11596 1 277 . 1 . 1 60 60 SER CA C 13 62.284 . . 1 . . . . . 60 S CA . 11596 1 278 . 1 . 1 60 60 SER CB C 13 63.327 . . 1 . . . . . 60 S CB . 11596 1 279 . 1 . 1 60 60 SER N N 15 117.68 . . 1 . . . . . 60 S N . 11596 1 280 . 1 . 1 61 61 ASP H H 1 8.917 . . 1 . . . . . 61 D H . 11596 1 281 . 1 . 1 61 61 ASP C C 13 176.321 . . 1 . . . . . 61 D CO . 11596 1 282 . 1 . 1 61 61 ASP CA C 13 55.648 . . 1 . . . . . 61 D CA . 11596 1 283 . 1 . 1 61 61 ASP CB C 13 40.98 . . 1 . . . . . 61 D CB . 11596 1 284 . 1 . 1 61 61 ASP N N 15 119.328 . . 1 . . . . . 61 D N . 11596 1 285 . 1 . 1 62 62 GLN H H 1 8.554 . . 1 . . . . . 62 Q H . 11596 1 286 . 1 . 1 62 62 GLN C C 13 174.31 . . 1 . . . . . 62 Q CO . 11596 1 287 . 1 . 1 62 62 GLN CA C 13 55.825 . . 1 . . . . . 62 Q CA . 11596 1 288 . 1 . 1 62 62 GLN CB C 13 27.6 . . 1 . . . . . 62 Q CB . 11596 1 289 . 1 . 1 62 62 GLN N N 15 122.276 . . 1 . . . . . 62 Q N . 11596 1 290 . 1 . 1 63 63 SER H H 1 9.054 . . 1 . . . . . 63 S H . 11596 1 291 . 1 . 1 63 63 SER C C 13 173.5 . . 1 . . . . . 63 S CO . 11596 1 292 . 1 . 1 63 63 SER CA C 13 57.669 . . 1 . . . . . 63 S CA . 11596 1 293 . 1 . 1 63 63 SER CB C 13 65.126 . . 1 . . . . . 63 S CB . 11596 1 294 . 1 . 1 63 63 SER N N 15 114.605 . . 1 . . . . . 63 S N . 11596 1 295 . 1 . 1 64 64 PHE H H 1 7.707 . . 1 . . . . . 64 F H . 11596 1 296 . 1 . 1 64 64 PHE C C 13 176.035 . . 1 . . . . . 64 F CO . 11596 1 297 . 1 . 1 64 64 PHE CA C 13 60.906 . . 1 . . . . . 64 F CA . 11596 1 298 . 1 . 1 64 64 PHE CB C 13 43.847 . . 1 . . . . . 64 F CB . 11596 1 299 . 1 . 1 64 64 PHE N N 15 123.433 . . 1 . . . . . 64 F N . 11596 1 300 . 1 . 1 65 65 LEU H H 1 7.999 . . 1 . . . . . 65 L H . 11596 1 301 . 1 . 1 65 65 LEU C C 13 173.205 . . 1 . . . . . 65 L CO . 11596 1 302 . 1 . 1 65 65 LEU CA C 13 55.055 . . 1 . . . . . 65 L CA . 11596 1 303 . 1 . 1 65 65 LEU CB C 13 33.302 . . 1 . . . . . 65 L CB . 11596 1 304 . 1 . 1 65 65 LEU N N 15 120.54 . . 1 . . . . . 65 L N . 11596 1 305 . 1 . 1 66 66 ASP H H 1 8.442 . . 1 . . . . . 66 D H . 11596 1 306 . 1 . 1 66 66 ASP C C 13 179.467 . . 1 . . . . . 66 D CO . 11596 1 307 . 1 . 1 66 66 ASP CA C 13 54.593 . . 1 . . . . . 66 D CA . 11596 1 308 . 1 . 1 66 66 ASP CB C 13 38.909 . . 1 . . . . . 66 D CB . 11596 1 309 . 1 . 1 66 66 ASP N N 15 117.741 . . 1 . . . . . 66 D N . 11596 1 310 . 1 . 1 67 67 ASP H H 1 8.818 . . 1 . . . . . 67 D H . 11596 1 311 . 1 . 1 67 67 ASP C C 13 177.396 . . 1 . . . . . 67 D CO . 11596 1 312 . 1 . 1 67 67 ASP CA C 13 66.303 . . 1 . . . . . 67 D CA . 11596 1 313 . 1 . 1 67 67 ASP CB C 13 39.186 . . 1 . . . . . 67 D CB . 11596 1 314 . 1 . 1 67 67 ASP N N 15 119.18 . . 1 . . . . . 67 D N . 11596 1 315 . 1 . 1 68 68 ASP H H 1 7.006 . . 1 . . . . . 68 D H . 11596 1 316 . 1 . 1 68 68 ASP C C 13 176.456 . . 1 . . . . . 68 D CO . 11596 1 317 . 1 . 1 68 68 ASP CA C 13 58.484 . . 1 . . . . . 68 D CA . 11596 1 318 . 1 . 1 68 68 ASP CB C 13 42.451 . . 1 . . . . . 68 D CB . 11596 1 319 . 1 . 1 68 68 ASP N N 15 114.132 . . 1 . . . . . 68 D N . 11596 1 320 . 1 . 1 69 69 GLN H H 1 6.69 . . 1 . . . . . 69 Q H . 11596 1 321 . 1 . 1 69 69 GLN C C 13 179.044 . . 1 . . . . . 69 Q CO . 11596 1 322 . 1 . 1 69 69 GLN CA C 13 57.843 . . 1 . . . . . 69 Q CA . 11596 1 323 . 1 . 1 69 69 GLN CB C 13 39.812 . . 1 . . . . . 69 Q CB . 11596 1 324 . 1 . 1 69 69 GLN N N 15 116.401 . . 1 . . . . . 69 Q N . 11596 1 325 . 1 . 1 70 70 ILE H H 1 8.241 . . 1 . . . . . 70 I H . 11596 1 326 . 1 . 1 70 70 ILE C C 13 174.39 . . 1 . . . . . 70 I CO . 11596 1 327 . 1 . 1 70 70 ILE CA C 13 57.863 . . 1 . . . . . 70 I CA . 11596 1 328 . 1 . 1 70 70 ILE CB C 13 30.62 . . 1 . . . . . 70 I CB . 11596 1 329 . 1 . 1 70 70 ILE N N 15 116.261 . . 1 . . . . . 70 I N . 11596 1 330 . 1 . 1 71 71 GLU H H 1 8.054 . . 1 . . . . . 71 E H . 11596 1 331 . 1 . 1 71 71 GLU C C 13 178.327 . . 1 . . . . . 71 E CO . 11596 1 332 . 1 . 1 71 71 GLU CA C 13 52.324 . . 1 . . . . . 71 E CA . 11596 1 333 . 1 . 1 71 71 GLU CB C 13 39.933 . . 1 . . . . . 71 E CB . 11596 1 334 . 1 . 1 71 71 GLU N N 15 116.057 . . 1 . . . . . 71 E N . 11596 1 335 . 1 . 1 72 72 LYS H H 1 7.684 . . 1 . . . . . 72 K H . 11596 1 336 . 1 . 1 72 72 LYS C C 13 176.186 . . 1 . . . . . 72 K CO . 11596 1 337 . 1 . 1 72 72 LYS CA C 13 57.403 . . 1 . . . . . 72 K CA . 11596 1 338 . 1 . 1 72 72 LYS CB C 13 33.572 . . 1 . . . . . 72 K CB . 11596 1 339 . 1 . 1 72 72 LYS N N 15 117.205 . . 1 . . . . . 72 K N . 11596 1 340 . 1 . 1 73 73 GLY H H 1 7.84 . . 1 . . . . . 73 G H . 11596 1 341 . 1 . 1 73 73 GLY C C 13 174.461 . . 1 . . . . . 73 G CO . 11596 1 342 . 1 . 1 73 73 GLY CA C 13 44.906 . . 1 . . . . . 73 G CA . 11596 1 343 . 1 . 1 73 73 GLY N N 15 104.889 . . 1 . . . . . 73 G N . 11596 1 344 . 1 . 1 74 74 PHE H H 1 7.794 . . 1 . . . . . 74 F H . 11596 1 345 . 1 . 1 74 74 PHE C C 13 175.799 . . 1 . . . . . 74 F CO . 11596 1 346 . 1 . 1 74 74 PHE CA C 13 60.589 . . 1 . . . . . 74 F CA . 11596 1 347 . 1 . 1 74 74 PHE CB C 13 39.788 . . 1 . . . . . 74 F CB . 11596 1 348 . 1 . 1 74 74 PHE N N 15 118.434 . . 1 . . . . . 74 F N . 11596 1 349 . 1 . 1 75 75 VAL H H 1 8.615 . . 1 . . . . . 75 V H . 11596 1 350 . 1 . 1 75 75 VAL C C 13 174.237 . . 1 . . . . . 75 V CO . 11596 1 351 . 1 . 1 75 75 VAL CA C 13 57.888 . . 1 . . . . . 75 V CA . 11596 1 352 . 1 . 1 75 75 VAL CB C 13 35.734 . . 1 . . . . . 75 V CB . 11596 1 353 . 1 . 1 75 75 VAL N N 15 115.488 . . 1 . . . . . 75 V N . 11596 1 354 . 1 . 1 76 76 LEU H H 1 8.471 . . 1 . . . . . 76 L H . 11596 1 355 . 1 . 1 76 76 LEU C C 13 175.915 . . 1 . . . . . 76 L CO . 11596 1 356 . 1 . 1 76 76 LEU CA C 13 54.24 . . 1 . . . . . 76 L CA . 11596 1 357 . 1 . 1 76 76 LEU CB C 13 38.231 . . 1 . . . . . 76 L CB . 11596 1 358 . 1 . 1 76 76 LEU N N 15 126.186 . . 1 . . . . . 76 L N . 11596 1 359 . 1 . 1 77 77 THR H H 1 6.828 . . 1 . . . . . 77 T H . 11596 1 360 . 1 . 1 77 77 THR C C 13 175.246 . . 1 . . . . . 77 T CO . 11596 1 361 . 1 . 1 77 77 THR CA C 13 66.055 . . 1 . . . . . 77 T CA . 11596 1 362 . 1 . 1 77 77 THR CB C 13 70.008 . . 1 . . . . . 77 T CB . 11596 1 363 . 1 . 1 77 77 THR N N 15 115.427 . . 1 . . . . . 77 T N . 11596 1 364 . 1 . 1 78 78 CYS H H 1 8.675 . . 1 . . . . . 78 C H . 11596 1 365 . 1 . 1 78 78 CYS C C 13 173.998 . . 1 . . . . . 78 C CO . 11596 1 366 . 1 . 1 78 78 CYS CA C 13 58.649 . . 1 . . . . . 78 C CA . 11596 1 367 . 1 . 1 78 78 CYS CB C 13 29.706 . . 1 . . . . . 78 C CB . 11596 1 368 . 1 . 1 78 78 CYS N N 15 118.607 . . 1 . . . . . 78 C N . 11596 1 369 . 1 . 1 79 79 VAL H H 1 6.785 . . 1 . . . . . 79 V H . 11596 1 370 . 1 . 1 79 79 VAL C C 13 172.425 . . 1 . . . . . 79 V CO . 11596 1 371 . 1 . 1 79 79 VAL CA C 13 59.375 . . 1 . . . . . 79 V CA . 11596 1 372 . 1 . 1 79 79 VAL CB C 13 31.451 . . 1 . . . . . 79 V CB . 11596 1 373 . 1 . 1 79 79 VAL N N 15 112.154 . . 1 . . . . . 79 V N . 11596 1 374 . 1 . 1 80 80 ALA H H 1 6.281 . . 1 . . . . . 80 A H . 11596 1 375 . 1 . 1 80 80 ALA C C 13 175.501 . . 1 . . . . . 80 A CO . 11596 1 376 . 1 . 1 80 80 ALA CA C 13 50.312 . . 1 . . . . . 80 A CA . 11596 1 377 . 1 . 1 80 80 ALA CB C 13 21.194 . . 1 . . . . . 80 A CB . 11596 1 378 . 1 . 1 80 80 ALA N N 15 120.962 . . 1 . . . . . 80 A N . 11596 1 379 . 1 . 1 81 81 TYR H H 1 9.06 . . 1 . . . . . 81 Y H . 11596 1 380 . 1 . 1 81 81 TYR CA C 13 54.432 . . 1 . . . . . 81 Y CA . 11596 1 381 . 1 . 1 81 81 TYR CB C 13 39.92 . . 1 . . . . . 81 Y CB . 11596 1 382 . 1 . 1 81 81 TYR N N 15 122.877 . . 1 . . . . . 81 Y N . 11596 1 383 . 1 . 1 82 82 PRO C C 13 176.173 . . 1 . . . . . 82 P CO . 11596 1 384 . 1 . 1 82 82 PRO CA C 13 63.661 . . 1 . . . . . 82 P CA . 11596 1 385 . 1 . 1 82 82 PRO CB C 13 31.218 . . 1 . . . . . 82 P CB . 11596 1 386 . 1 . 1 83 83 ARG H H 1 8.368 . . 1 . . . . . 83 R H . 11596 1 387 . 1 . 1 83 83 ARG C C 13 173.054 . . 1 . . . . . 83 R CO . 11596 1 388 . 1 . 1 83 83 ARG CA C 13 53.292 . . 1 . . . . . 83 R CA . 11596 1 389 . 1 . 1 83 83 ARG CB C 13 31.094 . . 1 . . . . . 83 R CB . 11596 1 390 . 1 . 1 83 83 ARG N N 15 118.773 . . 1 . . . . . 83 R N . 11596 1 391 . 1 . 1 84 84 SER H H 1 7.63 . . 1 . . . . . 84 S H . 11596 1 392 . 1 . 1 84 84 SER C C 13 172.461 . . 1 . . . . . 84 S CO . 11596 1 393 . 1 . 1 84 84 SER CA C 13 57.267 . . 1 . . . . . 84 S CA . 11596 1 394 . 1 . 1 84 84 SER CB C 13 66.221 . . 1 . . . . . 84 S CB . 11596 1 395 . 1 . 1 84 84 SER N N 15 114.767 . . 1 . . . . . 84 S N . 11596 1 396 . 1 . 1 85 85 ASP H H 1 8.727 . . 1 . . . . . 85 D H . 11596 1 397 . 1 . 1 85 85 ASP C C 13 179.394 . . 1 . . . . . 85 D CO . 11596 1 398 . 1 . 1 85 85 ASP CA C 13 56.458 . . 1 . . . . . 85 D CA . 11596 1 399 . 1 . 1 85 85 ASP CB C 13 39.589 . . 1 . . . . . 85 D CB . 11596 1 400 . 1 . 1 85 85 ASP N N 15 120.976 . . 1 . . . . . 85 D N . 11596 1 401 . 1 . 1 86 86 CYS H H 1 9.132 . . 1 . . . . . 86 C H . 11596 1 402 . 1 . 1 86 86 CYS C C 13 172.341 . . 1 . . . . . 86 C CO . 11596 1 403 . 1 . 1 86 86 CYS CA C 13 57.21 . . 1 . . . . . 86 C CA . 11596 1 404 . 1 . 1 86 86 CYS CB C 13 32.563 . . 1 . . . . . 86 C CB . 11596 1 405 . 1 . 1 86 86 CYS N N 15 120.638 . . 1 . . . . . 86 C N . 11596 1 406 . 1 . 1 87 87 LYS H H 1 8.41 . . 1 . . . . . 87 K H . 11596 1 407 . 1 . 1 87 87 LYS C C 13 174.923 . . 1 . . . . . 87 K CO . 11596 1 408 . 1 . 1 87 87 LYS CA C 13 55.378 . . 1 . . . . . 87 K CA . 11596 1 409 . 1 . 1 87 87 LYS CB C 13 35.95 . . 1 . . . . . 87 K CB . 11596 1 410 . 1 . 1 87 87 LYS N N 15 121.375 . . 1 . . . . . 87 K N . 11596 1 411 . 1 . 1 88 88 ILE H H 1 9.293 . . 1 . . . . . 88 I H . 11596 1 412 . 1 . 1 88 88 ILE C C 13 173.692 . . 1 . . . . . 88 I CO . 11596 1 413 . 1 . 1 88 88 ILE CA C 13 59.552 . . 1 . . . . . 88 I CA . 11596 1 414 . 1 . 1 88 88 ILE CB C 13 43.343 . . 1 . . . . . 88 I CB . 11596 1 415 . 1 . 1 88 88 ILE N N 15 127.041 . . 1 . . . . . 88 I N . 11596 1 416 . 1 . 1 89 89 LEU H H 1 9.319 . . 1 . . . . . 89 L H . 11596 1 417 . 1 . 1 89 89 LEU C C 13 177.04 . . 1 . . . . . 89 L CO . 11596 1 418 . 1 . 1 89 89 LEU CA C 13 53.606 . . 1 . . . . . 89 L CA . 11596 1 419 . 1 . 1 89 89 LEU CB C 13 43.92 . . 1 . . . . . 89 L CB . 11596 1 420 . 1 . 1 89 89 LEU N N 15 129.537 . . 1 . . . . . 89 L N . 11596 1 421 . 1 . 1 90 90 THR H H 1 8.856 . . 1 . . . . . 90 T H . 11596 1 422 . 1 . 1 90 90 THR C C 13 174.97 . . 1 . . . . . 90 T CO . 11596 1 423 . 1 . 1 90 90 THR CA C 13 62.081 . . 1 . . . . . 90 T CA . 11596 1 424 . 1 . 1 90 90 THR CB C 13 70.126 . . 1 . . . . . 90 T CB . 11596 1 425 . 1 . 1 90 90 THR N N 15 116.319 . . 1 . . . . . 90 T N . 11596 1 426 . 1 . 1 91 91 ASN H H 1 9.615 . . 1 . . . . . 91 N H . 11596 1 427 . 1 . 1 91 91 ASN C C 13 176.31 . . 1 . . . . . 91 N CO . 11596 1 428 . 1 . 1 91 91 ASN CA C 13 55.411 . . 1 . . . . . 91 N CA . 11596 1 429 . 1 . 1 91 91 ASN CB C 13 35.524 . . 1 . . . . . 91 N CB . 11596 1 430 . 1 . 1 91 91 ASN N N 15 113.79 . . 1 . . . . . 91 N N . 11596 1 431 . 1 . 1 92 92 GLN H H 1 7.556 . . 1 . . . . . 92 Q H . 11596 1 432 . 1 . 1 92 92 GLN C C 13 175.436 . . 1 . . . . . 92 Q CO . 11596 1 433 . 1 . 1 92 92 GLN CA C 13 54.721 . . 1 . . . . . 92 Q CA . 11596 1 434 . 1 . 1 92 92 GLN CB C 13 30.073 . . 1 . . . . . 92 Q CB . 11596 1 435 . 1 . 1 92 92 GLN N N 15 112.784 . . 1 . . . . . 92 Q N . 11596 1 436 . 1 . 1 93 93 GLU H H 1 8.476 . . 1 . . . . . 93 E H . 11596 1 437 . 1 . 1 93 93 GLU C C 13 177.375 . . 1 . . . . . 93 E CO . 11596 1 438 . 1 . 1 93 93 GLU CA C 13 61.115 . . 1 . . . . . 93 E CA . 11596 1 439 . 1 . 1 93 93 GLU CB C 13 29.211 . . 1 . . . . . 93 E CB . 11596 1 440 . 1 . 1 93 93 GLU N N 15 122.294 . . 1 . . . . . 93 E N . 11596 1 441 . 1 . 1 94 94 GLU H H 1 8.711 . . 1 . . . . . 94 E H . 11596 1 442 . 1 . 1 94 94 GLU C C 13 177.854 . . 1 . . . . . 94 E CO . 11596 1 443 . 1 . 1 94 94 GLU CA C 13 58.448 . . 1 . . . . . 94 E CA . 11596 1 444 . 1 . 1 94 94 GLU CB C 13 29.445 . . 1 . . . . . 94 E CB . 11596 1 445 . 1 . 1 94 94 GLU N N 15 113.499 . . 1 . . . . . 94 E N . 11596 1 446 . 1 . 1 95 95 GLU H H 1 7.696 . . 1 . . . . . 95 E H . 11596 1 447 . 1 . 1 95 95 GLU C C 13 176.859 . . 1 . . . . . 95 E CO . 11596 1 448 . 1 . 1 95 95 GLU CA C 13 56.181 . . 1 . . . . . 95 E CA . 11596 1 449 . 1 . 1 95 95 GLU N N 15 116.335 . . 1 . . . . . 95 E N . 11596 1 450 . 1 . 1 96 96 LEU H H 1 7.294 . . 1 . . . . . 96 L H . 11596 1 451 . 1 . 1 96 96 LEU C C 13 175.742 . . 1 . . . . . 96 L CO . 11596 1 452 . 1 . 1 96 96 LEU CA C 13 55.538 . . 1 . . . . . 96 L CA . 11596 1 453 . 1 . 1 96 96 LEU CB C 13 41.936 . . 1 . . . . . 96 L CB . 11596 1 454 . 1 . 1 96 96 LEU N N 15 118.756 . . 1 . . . . . 96 L N . 11596 1 455 . 1 . 1 97 97 TYR H H 1 7.003 . . 1 . . . . . 97 Y H . 11596 1 456 . 1 . 1 97 97 TYR C C 13 180.405 . . 1 . . . . . 97 Y CO . 11596 1 457 . 1 . 1 97 97 TYR CA C 13 58.886 . . 1 . . . . . 97 Y CA . 11596 1 458 . 1 . 1 97 97 TYR CB C 13 39.79 . . 1 . . . . . 97 Y CB . 11596 1 459 . 1 . 1 97 97 TYR N N 15 123.392 . . 1 . . . . . 97 Y N . 11596 1 stop_ save_