data_6026 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6026 _Entry.Title ; Chemical Shift Assignments for Oxidized Human Ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-12-01 _Entry.Accession_date 2003-12-01 _Entry.Last_release_date 2004-07-30 _Entry.Original_release_date 2004-07-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; 1H and 13C Chemical Shift Assignments for Sidechains in the Diamagnetic Region; 1H, 13C, and 15N Assignments for the Paramagnetic Loops. ; _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.Entry_ID 1 Timothy Machonkin . E. . 6026 2 William Westler . M. . 6026 3 John Markley . L. . 6026 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6026 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 585 6026 '13C chemical shifts' 401 6026 '15N chemical shifts' 16 6026 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 . . 2004-07-30 2003-12-01 original author . 6026 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6026 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15113213 _Citation.Full_citation . _Citation.Title ; Strategy for the Study of Paramagnetic Proteins with Slow Electronic Relaxation Rates by NMR Spectroscopy: Application to Oxidized Human [2Fe-2S] Ferredoxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 5413 _Citation.Page_last 5426 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 Timothy Machonkin . E. . 6026 1 2 William Westler . M. . 6026 1 3 John Markley . L. . 6026 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Ferredoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Ferredoxin _Assembly.Entry_ID 6026 _Assembly.ID 1 _Assembly.Name 'Oxidized Human 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 yes _Assembly.Thiol_state 'free and other bound' _Assembly.Molecular_mass 13000 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6026 1 stop_ 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 Ferredoxin 1 $Ferredoxin . . . native . . . . . 6026 1 2 '[2Fe-2S] cluster' 2 $FES . . . native . . . . . 6026 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 46 46 SG . 2 . 2 FES 1 1 FE1 . . . . . . . . . . 6026 1 2 covalent single . 1 . 1 CYS 52 52 SG . 2 . 2 FES 1 1 FE1 . . . . . . . . . . 6026 1 3 covalent single . 1 . 1 CYS 55 55 SG . 2 . 2 FES 1 1 FE2 . . . . . . . . . . 6026 1 4 covalent single . 1 . 1 CYS 92 92 SG . 2 . 2 FES 1 1 FE2 . . . . . . . . . . 6026 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Oxidized Human Ferredoxin' system 6026 1 Ferredoxin abbreviation 6026 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ferredoxin _Entity.Sf_category entity _Entity.Sf_framecode Ferredoxin _Entity.Entry_ID 6026 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Oxidized Human 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 ; SSSEDKITVHFINRDGETLT TKGKVGDSLLDVVVENNLDI DGFGACEGTLACSTCHLIFE DHIYEKLDAITDEENDMLDL AYGLTDRSRLGCQICLTKSM DNMTVRVPETVADARQSIDV GKTS ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . REF XP_508877 . 'PREDICT: similar to Adrenodoxin, mitochondrial precursor (Adrenal ferredoxin) (Ferredoxin-1) (Hepatoredoxin) [Pan troglodytes]' . . . . . 98.39 253 100.00 100.00 2.28e-66 . . . . 6026 1 . . SWISS-PROT P10109 . 'Adrenodoxin, mitochondrial precursor (Adrenal ferredoxin) (Ferredoxin-1) (Hepatoredoxin)' . . . . . 100.00 184 100.00 100.00 9.33e-67 . . . . 6026 1 . . REF NP_004100 . 'ferredoxin 1 precursor [Homo sapiens]' . . . . . 100.00 184 100.00 100.00 9.33e-67 . . . . 6026 1 . . REF XP_001105034 . 'PREDICTED: similar to Adrenodoxin, mitochondrial precursor (Adrenal ferredoxin) (Ferredoxin-1) (Hepatoredoxin) [Macaca mulatta]' . . . . . 100.00 184 99.19 100.00 2.40e-66 . . . . 6026 1 . . GenBank AAA50462 . adrenodoxin . . . . . 100.00 184 100.00 100.00 9.33e-67 . . . . 6026 1 . . GenBank AAA76853 . ferredoxin . . . . . 100.00 184 100.00 100.00 9.33e-67 . . . . 6026 1 . . GenBank AAA35855 . ferredoxin . . . . . 64.52 80 100.00 100.00 7.45e-40 . . . . 6026 1 . . GenBank AAA35856 . ferredoxin . . . . . 64.52 80 100.00 100.00 7.45e-40 . . . . 6026 1 . . BMRB 5337 . 'human adrenodoxin' . . . . . 89.52 111 99.10 100.00 1.76e-57 . . . . 6026 1 . . GenBank AAA35829 . ferredoxin . . . . . 100.00 184 100.00 100.00 9.33e-67 . . . . 6026 1 . . BMRB 4439 . 'Human Ferredoxin' . . . . . 100.00 124 100.00 100.00 1.78e-65 . . . . 6026 1 . . BMRB 4440 . 'Human Ferredoxin' . . . . . 100.00 124 100.00 100.00 1.78e-65 . . . . 6026 1 . . BMRB 4073 . 'human ferredoxin' . . . . . 100.00 124 100.00 100.00 1.78e-65 . . . . 6026 1 . . BMRB 4074 . 'human ferredoxin' . . . . . 100.00 124 100.00 100.00 1.78e-65 . . . . 6026 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Oxidized Human Ferredoxin' common 6026 1 Ferredoxin abbreviation 6026 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 . SER . 6026 1 2 . SER . 6026 1 3 . SER . 6026 1 4 . GLU . 6026 1 5 . ASP . 6026 1 6 . LYS . 6026 1 7 . ILE . 6026 1 8 . THR . 6026 1 9 . VAL . 6026 1 10 . HIS . 6026 1 11 . PHE . 6026 1 12 . ILE . 6026 1 13 . ASN . 6026 1 14 . ARG . 6026 1 15 . ASP . 6026 1 16 . GLY . 6026 1 17 . GLU . 6026 1 18 . THR . 6026 1 19 . LEU . 6026 1 20 . THR . 6026 1 21 . THR . 6026 1 22 . LYS . 6026 1 23 . GLY . 6026 1 24 . LYS . 6026 1 25 . VAL . 6026 1 26 . GLY . 6026 1 27 . ASP . 6026 1 28 . SER . 6026 1 29 . LEU . 6026 1 30 . LEU . 6026 1 31 . ASP . 6026 1 32 . VAL . 6026 1 33 . VAL . 6026 1 34 . VAL . 6026 1 35 . GLU . 6026 1 36 . ASN . 6026 1 37 . ASN . 6026 1 38 . LEU . 6026 1 39 . ASP . 6026 1 40 . ILE . 6026 1 41 . ASP . 6026 1 42 . GLY . 6026 1 43 . PHE . 6026 1 44 . GLY . 6026 1 45 . ALA . 6026 1 46 . CYS . 6026 1 47 . GLU . 6026 1 48 . GLY . 6026 1 49 . THR . 6026 1 50 . LEU . 6026 1 51 . ALA . 6026 1 52 . CYS . 6026 1 53 . SER . 6026 1 54 . THR . 6026 1 55 . CYS . 6026 1 56 . HIS . 6026 1 57 . LEU . 6026 1 58 . ILE . 6026 1 59 . PHE . 6026 1 60 . GLU . 6026 1 61 . ASP . 6026 1 62 . HIS . 6026 1 63 . ILE . 6026 1 64 . TYR . 6026 1 65 . GLU . 6026 1 66 . LYS . 6026 1 67 . LEU . 6026 1 68 . ASP . 6026 1 69 . ALA . 6026 1 70 . ILE . 6026 1 71 . THR . 6026 1 72 . ASP . 6026 1 73 . GLU . 6026 1 74 . GLU . 6026 1 75 . ASN . 6026 1 76 . ASP . 6026 1 77 . MET . 6026 1 78 . LEU . 6026 1 79 . ASP . 6026 1 80 . LEU . 6026 1 81 . ALA . 6026 1 82 . TYR . 6026 1 83 . GLY . 6026 1 84 . LEU . 6026 1 85 . THR . 6026 1 86 . ASP . 6026 1 87 . ARG . 6026 1 88 . SER . 6026 1 89 . ARG . 6026 1 90 . LEU . 6026 1 91 . GLY . 6026 1 92 . CYS . 6026 1 93 . GLN . 6026 1 94 . ILE . 6026 1 95 . CYS . 6026 1 96 . LEU . 6026 1 97 . THR . 6026 1 98 . LYS . 6026 1 99 . SER . 6026 1 100 . MET . 6026 1 101 . ASP . 6026 1 102 . ASN . 6026 1 103 . MET . 6026 1 104 . THR . 6026 1 105 . VAL . 6026 1 106 . ARG . 6026 1 107 . VAL . 6026 1 108 . PRO . 6026 1 109 . GLU . 6026 1 110 . THR . 6026 1 111 . VAL . 6026 1 112 . ALA . 6026 1 113 . ASP . 6026 1 114 . ALA . 6026 1 115 . ARG . 6026 1 116 . GLN . 6026 1 117 . SER . 6026 1 118 . ILE . 6026 1 119 . ASP . 6026 1 120 . VAL . 6026 1 121 . GLY . 6026 1 122 . LYS . 6026 1 123 . THR . 6026 1 124 . SER . 6026 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 . SER 1 1 6026 1 . SER 2 2 6026 1 . SER 3 3 6026 1 . GLU 4 4 6026 1 . ASP 5 5 6026 1 . LYS 6 6 6026 1 . ILE 7 7 6026 1 . THR 8 8 6026 1 . VAL 9 9 6026 1 . HIS 10 10 6026 1 . PHE 11 11 6026 1 . ILE 12 12 6026 1 . ASN 13 13 6026 1 . ARG 14 14 6026 1 . ASP 15 15 6026 1 . GLY 16 16 6026 1 . GLU 17 17 6026 1 . THR 18 18 6026 1 . LEU 19 19 6026 1 . THR 20 20 6026 1 . THR 21 21 6026 1 . LYS 22 22 6026 1 . GLY 23 23 6026 1 . LYS 24 24 6026 1 . VAL 25 25 6026 1 . GLY 26 26 6026 1 . ASP 27 27 6026 1 . SER 28 28 6026 1 . LEU 29 29 6026 1 . LEU 30 30 6026 1 . ASP 31 31 6026 1 . VAL 32 32 6026 1 . VAL 33 33 6026 1 . VAL 34 34 6026 1 . GLU 35 35 6026 1 . ASN 36 36 6026 1 . ASN 37 37 6026 1 . LEU 38 38 6026 1 . ASP 39 39 6026 1 . ILE 40 40 6026 1 . ASP 41 41 6026 1 . GLY 42 42 6026 1 . PHE 43 43 6026 1 . GLY 44 44 6026 1 . ALA 45 45 6026 1 . CYS 46 46 6026 1 . GLU 47 47 6026 1 . GLY 48 48 6026 1 . THR 49 49 6026 1 . LEU 50 50 6026 1 . ALA 51 51 6026 1 . CYS 52 52 6026 1 . SER 53 53 6026 1 . THR 54 54 6026 1 . CYS 55 55 6026 1 . HIS 56 56 6026 1 . LEU 57 57 6026 1 . ILE 58 58 6026 1 . PHE 59 59 6026 1 . GLU 60 60 6026 1 . ASP 61 61 6026 1 . HIS 62 62 6026 1 . ILE 63 63 6026 1 . TYR 64 64 6026 1 . GLU 65 65 6026 1 . LYS 66 66 6026 1 . LEU 67 67 6026 1 . ASP 68 68 6026 1 . ALA 69 69 6026 1 . ILE 70 70 6026 1 . THR 71 71 6026 1 . ASP 72 72 6026 1 . GLU 73 73 6026 1 . GLU 74 74 6026 1 . ASN 75 75 6026 1 . ASP 76 76 6026 1 . MET 77 77 6026 1 . LEU 78 78 6026 1 . ASP 79 79 6026 1 . LEU 80 80 6026 1 . ALA 81 81 6026 1 . TYR 82 82 6026 1 . GLY 83 83 6026 1 . LEU 84 84 6026 1 . THR 85 85 6026 1 . ASP 86 86 6026 1 . ARG 87 87 6026 1 . SER 88 88 6026 1 . ARG 89 89 6026 1 . LEU 90 90 6026 1 . GLY 91 91 6026 1 . CYS 92 92 6026 1 . GLN 93 93 6026 1 . ILE 94 94 6026 1 . CYS 95 95 6026 1 . LEU 96 96 6026 1 . THR 97 97 6026 1 . LYS 98 98 6026 1 . SER 99 99 6026 1 . MET 100 100 6026 1 . ASP 101 101 6026 1 . ASN 102 102 6026 1 . MET 103 103 6026 1 . THR 104 104 6026 1 . VAL 105 105 6026 1 . ARG 106 106 6026 1 . VAL 107 107 6026 1 . PRO 108 108 6026 1 . GLU 109 109 6026 1 . THR 110 110 6026 1 . VAL 111 111 6026 1 . ALA 112 112 6026 1 . ASP 113 113 6026 1 . ALA 114 114 6026 1 . ARG 115 115 6026 1 . GLN 116 116 6026 1 . SER 117 117 6026 1 . ILE 118 118 6026 1 . ASP 119 119 6026 1 . VAL 120 120 6026 1 . GLY 121 121 6026 1 . LYS 122 122 6026 1 . THR 123 123 6026 1 . SER 124 124 6026 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 6026 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FES _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . FES . 6026 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 6026 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ferredoxin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6026 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 6026 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ferredoxin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6026 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 6026 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _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 1CZP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:23:01 2011 ; _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 [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 6026 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 6026 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 6026 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6026 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 6026 FES InChI=1S/2Fe.2S InChI InChI 1.03 6026 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 6026 FES 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 di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 6026 FES 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6026 FES 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 FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 6026 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 6026 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 6026 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 6026 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 6026 FES 2 . SING FE1 S2 no N 2 . 6026 FES 3 . SING FE2 S1 no N 3 . 6026 FES 4 . SING FE2 S2 no N 4 . 6026 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6026 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' '[U-13C; U-15N]' . . 1 $Ferredoxin . . 4.4 . . mM . . . . 6026 1 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 4.4 . . mM . . . . 6026 1 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 1 4 D2O . . . . . . . 10 . . % . . . . 6026 1 5 H2O . . . . . . . 90 . . % . . . . 6026 1 6 DSS . . . . . . . 250 . . uM . . . . 6026 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6026 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' '[13C; 15N]-Cys' . . 1 $Ferredoxin . . 6.1 . . mM . . . . 6026 2 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 6.1 . . mM . . . . 6026 2 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 2 4 D2O . . . . . . . 10 . . % . . . . 6026 2 5 H2O . . . . . . . 90 . . % . . . . 6026 2 6 DSS . . . . . . . 250 . . uM . . . . 6026 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6026 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' [13Cb]-Cys . . 1 $Ferredoxin . . 1.0 . . mM . . . . 6026 3 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 1.0 . . mM . . . . 6026 3 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 3 4 D2O . . . . . . . 10 . . % . . . . 6026 3 5 H2O . . . . . . . 90 . . % . . . . 6026 3 6 DSS . . . . . . . 250 . . uM . . . . 6026 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6026 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' [U-15N] . . 1 $Ferredoxin . . 2.2 . . mM . . . . 6026 4 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 2.2 . . mM . . . . 6026 4 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 4 4 D2O . . . . . . . 10 . . % . . . . 6026 4 5 H2O . . . . . . . 90 . . % . . . . 6026 4 6 DSS . . . . . . . 250 . . uM . . . . 6026 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 6026 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' [15N]-Ala . . 1 $Ferredoxin . . 5.5 . . mM . . . . 6026 5 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 5.5 . . mM . . . . 6026 5 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 5 4 D2O . . . . . . . 10 . . % . . . . 6026 5 5 H2O . . . . . . . 90 . . % . . . . 6026 5 6 DSS . . . . . . . 250 . . uM . . . . 6026 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 6026 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' [15N]-Leu . . 1 $Ferredoxin . . 5.4 . . mM . . . . 6026 6 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 5.4 . . mM . . . . 6026 6 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 6 4 D2O . . . . . . . 10 . . % . . . . 6026 6 5 H2O . . . . . . . 90 . . % . . . . 6026 6 6 DSS . . . . . . . 250 . . uM . . . . 6026 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 6026 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' [15N]-Gly . . 1 $Ferredoxin . . 4.4 . . mM . . . . 6026 7 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 4.4 . . mM . . . . 6026 7 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 7 4 D2O . . . . . . . 10 . . % . . . . 6026 7 5 H2O . . . . . . . 90 . . % . . . . 6026 7 6 DSS . . . . . . . 250 . . uM . . . . 6026 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 6026 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Oxidized Human Ferredoxin' [15N]-Thr . . 1 $Ferredoxin . . 4.7 . . mM . . . . 6026 8 2 'oxidized high-spin 2Fe-2S iron-sulfur cluster' . . . 2 $FES . . 4.7 . . mM . . . . 6026 8 3 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6026 8 4 D2O . . . . . . . 10 . . % . . . . 6026 8 5 H2O . . . . . . . 90 . . % . . . . 6026 8 6 DSS . . . . . . . 250 . . uM . . . . 6026 8 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6026 _Sample_condition_list.ID 1 _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 pH 7.35 0.05 n/a 6026 1 temperature 293 0.2 K 6026 1 pressure 1 0.01 atm 6026 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6026 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6026 _NMR_spectrometer_list.ID 1 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 Bruker DMX . 500 . . . 6026 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 6026 _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 '1D 1H-SuperWEFT' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 2 '1D 13C-SuperWEFT' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 3 '1D 15N 1-pulse' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 4 '1D 15N-SuperWEFT' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 5 '1D 1H{13C} Difference Decoupling' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 6 '1D 13C{15N} Difference Decoupling' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 7 '2D 1H{13C} HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 8 '3D 1H{13C} HC(C)H-COSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 9 '2D 13C{13C} CT-COSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 10 '2D 1H{13C} PRE-HSQC' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 11 '3D 1H{13C} (H)CCH-COSY' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6026 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1D 1H-SuperWEFT' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1D 13C-SuperWEFT' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1D 15N 1-pulse' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1D 15N-SuperWEFT' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1D 1H{13C} Difference Decoupling' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1D 13C{15N} Difference Decoupling' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '2D 1H{13C} HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 1H{13C} HC(C)H-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D 13C{13C} CT-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 1H{13C} PRE-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 6026 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D 1H{13C} (H)CCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6026 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6026 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6026 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6026 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6026 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6026 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.596 . . 5 . . . . . . . . 6026 1 2 . 1 1 1 1 SER HB2 H 1 3.958 . . 5 . . . . . . . . 6026 1 3 . 1 1 1 1 SER HB3 H 1 3.913 . . 5 . . . . . . . . 6026 1 4 . 1 1 1 1 SER CA C 13 58.45 . . 5 . . . . . . . . 6026 1 5 . 1 1 1 1 SER CB C 13 61.13 . . 5 . . . . . . . . 6026 1 6 . 1 1 2 2 SER HA H 1 4.458 . . 1 . . . . . . . . 6026 1 7 . 1 1 2 2 SER HB2 H 1 3.870 . . 1 . . . . . . . . 6026 1 8 . 1 1 2 2 SER HB3 H 1 3.870 . . 1 . . . . . . . . 6026 1 9 . 1 1 2 2 SER CA C 13 58.42 . . 1 . . . . . . . . 6026 1 10 . 1 1 2 2 SER CB C 13 63.76 . . 1 . . . . . . . . 6026 1 11 . 1 1 3 3 SER HA H 1 4.454 . . 1 . . . . . . . . 6026 1 12 . 1 1 3 3 SER HB2 H 1 3.912 . . 1 . . . . . . . . 6026 1 13 . 1 1 3 3 SER HB3 H 1 3.912 . . 1 . . . . . . . . 6026 1 14 . 1 1 3 3 SER CA C 13 58.87 . . 1 . . . . . . . . 6026 1 15 . 1 1 3 3 SER CB C 13 63.81 . . 1 . . . . . . . . 6026 1 16 . 1 1 4 4 GLU HA H 1 4.316 . . 1 . . . . . . . . 6026 1 17 . 1 1 4 4 GLU HB2 H 1 2.091 . . 2 . . . . . . . . 6026 1 18 . 1 1 4 4 GLU HB3 H 1 1.925 . . 2 . . . . . . . . 6026 1 19 . 1 1 4 4 GLU HG2 H 1 2.269 . . 1 . . . . . . . . 6026 1 20 . 1 1 4 4 GLU HG3 H 1 2.269 . . 1 . . . . . . . . 6026 1 21 . 1 1 4 4 GLU CA C 13 56.61 . . 1 . . . . . . . . 6026 1 22 . 1 1 4 4 GLU CB C 13 30.29 . . 1 . . . . . . . . 6026 1 23 . 1 1 4 4 GLU CG C 13 36.39 . . 1 . . . . . . . . 6026 1 24 . 1 1 4 4 GLU CD C 13 184.0 . . 1 . . . . . . . . 6026 1 25 . 1 1 5 5 ASP HA H 1 4.615 . . 1 . . . . . . . . 6026 1 26 . 1 1 5 5 ASP HB2 H 1 2.686 . . 2 . . . . . . . . 6026 1 27 . 1 1 5 5 ASP HB3 H 1 2.660 . . 2 . . . . . . . . 6026 1 28 . 1 1 5 5 ASP CA C 13 54.44 . . 1 . . . . . . . . 6026 1 29 . 1 1 5 5 ASP CB C 13 41.06 . . 1 . . . . . . . . 6026 1 30 . 1 1 6 6 LYS HA H 1 4.909 . . 1 . . . . . . . . 6026 1 31 . 1 1 6 6 LYS HB2 H 1 1.686 . . 1 . . . . . . . . 6026 1 32 . 1 1 6 6 LYS HB3 H 1 1.686 . . 1 . . . . . . . . 6026 1 33 . 1 1 6 6 LYS HG2 H 1 1.493 . . 2 . . . . . . . . 6026 1 34 . 1 1 6 6 LYS HG3 H 1 1.199 . . 2 . . . . . . . . 6026 1 35 . 1 1 6 6 LYS CA C 13 55.36 . . 1 . . . . . . . . 6026 1 36 . 1 1 6 6 LYS CB C 13 35.48 . . 1 . . . . . . . . 6026 1 37 . 1 1 6 6 LYS CG C 13 25.68 . . 1 . . . . . . . . 6026 1 38 . 1 1 7 7 ILE HA H 1 4.476 . . 1 . . . . . . . . 6026 1 39 . 1 1 7 7 ILE HB H 1 1.857 . . 1 . . . . . . . . 6026 1 40 . 1 1 7 7 ILE HG12 H 1 1.094 . . 2 . . . . . . . . 6026 1 41 . 1 1 7 7 ILE HG13 H 1 0.954 . . 2 . . . . . . . . 6026 1 42 . 1 1 7 7 ILE HG21 H 1 0.797 . . 1 . . . . . . . . 6026 1 43 . 1 1 7 7 ILE HG22 H 1 0.797 . . 1 . . . . . . . . 6026 1 44 . 1 1 7 7 ILE HG23 H 1 0.797 . . 1 . . . . . . . . 6026 1 45 . 1 1 7 7 ILE HD11 H 1 0.682 . . 1 . . . . . . . . 6026 1 46 . 1 1 7 7 ILE HD12 H 1 0.682 . . 1 . . . . . . . . 6026 1 47 . 1 1 7 7 ILE HD13 H 1 0.682 . . 1 . . . . . . . . 6026 1 48 . 1 1 7 7 ILE CA C 13 58.92 . . 1 . . . . . . . . 6026 1 49 . 1 1 7 7 ILE CB C 13 40.71 . . 1 . . . . . . . . 6026 1 50 . 1 1 7 7 ILE CG1 C 13 25.77 . . 1 . . . . . . . . 6026 1 51 . 1 1 7 7 ILE CG2 C 13 18.03 . . 1 . . . . . . . . 6026 1 52 . 1 1 7 7 ILE CD1 C 13 13.81 . . 1 . . . . . . . . 6026 1 53 . 1 1 8 8 THR HA H 1 4.728 . . 1 . . . . . . . . 6026 1 54 . 1 1 8 8 THR HB H 1 3.871 . . 1 . . . . . . . . 6026 1 55 . 1 1 8 8 THR HG21 H 1 0.812 . . 1 . . . . . . . . 6026 1 56 . 1 1 8 8 THR HG22 H 1 0.812 . . 1 . . . . . . . . 6026 1 57 . 1 1 8 8 THR HG23 H 1 0.812 . . 1 . . . . . . . . 6026 1 58 . 1 1 8 8 THR CA C 13 63.40 . . 1 . . . . . . . . 6026 1 59 . 1 1 8 8 THR CB C 13 69.14 . . 1 . . . . . . . . 6026 1 60 . 1 1 8 8 THR CG2 C 13 21.91 . . 1 . . . . . . . . 6026 1 61 . 1 1 9 9 VAL HA H 1 4.228 . . 1 . . . . . . . . 6026 1 62 . 1 1 9 9 VAL HB H 1 1.601 . . 1 . . . . . . . . 6026 1 63 . 1 1 9 9 VAL HG11 H 1 0.701 . . 2 . . . . . . . . 6026 1 64 . 1 1 9 9 VAL HG12 H 1 0.701 . . 2 . . . . . . . . 6026 1 65 . 1 1 9 9 VAL HG13 H 1 0.701 . . 2 . . . . . . . . 6026 1 66 . 1 1 9 9 VAL HG21 H 1 0.372 . . 2 . . . . . . . . 6026 1 67 . 1 1 9 9 VAL HG22 H 1 0.372 . . 2 . . . . . . . . 6026 1 68 . 1 1 9 9 VAL HG23 H 1 0.372 . . 2 . . . . . . . . 6026 1 69 . 1 1 9 9 VAL CA C 13 60.98 . . 1 . . . . . . . . 6026 1 70 . 1 1 9 9 VAL CB C 13 35.53 . . 1 . . . . . . . . 6026 1 71 . 1 1 9 9 VAL CG1 C 13 21.77 . . 2 . . . . . . . . 6026 1 72 . 1 1 9 9 VAL CG2 C 13 22.93 . . 2 . . . . . . . . 6026 1 73 . 1 1 10 10 HIS HA H 1 5.425 . . 1 . . . . . . . . 6026 1 74 . 1 1 10 10 HIS HB2 H 1 3.307 . . 2 . . . . . . . . 6026 1 75 . 1 1 10 10 HIS HB3 H 1 2.635 . . 2 . . . . . . . . 6026 1 76 . 1 1 10 10 HIS HD2 H 1 6.690 . . 1 . . . . . . . . 6026 1 77 . 1 1 10 10 HIS HE1 H 1 7.783 . . 1 . . . . . . . . 6026 1 78 . 1 1 10 10 HIS CA C 13 54.13 . . 1 . . . . . . . . 6026 1 79 . 1 1 10 10 HIS CB C 13 31.35 . . 1 . . . . . . . . 6026 1 80 . 1 1 10 10 HIS CG C 13 135.5 . . 1 . . . . . . . . 6026 1 81 . 1 1 10 10 HIS CD2 C 13 120.3 . . 1 . . . . . . . . 6026 1 82 . 1 1 10 10 HIS CE1 C 13 138.9 . . 1 . . . . . . . . 6026 1 83 . 1 1 11 11 PHE HA H 1 5.183 . . 1 . . . . . . . . 6026 1 84 . 1 1 11 11 PHE HB2 H 1 3.121 . . 2 . . . . . . . . 6026 1 85 . 1 1 11 11 PHE HB3 H 1 2.258 . . 2 . . . . . . . . 6026 1 86 . 1 1 11 11 PHE HD1 H 1 7.120 . . 1 . . . . . . . . 6026 1 87 . 1 1 11 11 PHE HD2 H 1 7.120 . . 1 . . . . . . . . 6026 1 88 . 1 1 11 11 PHE CA C 13 55.61 . . 1 . . . . . . . . 6026 1 89 . 1 1 11 11 PHE CB C 13 41.70 . . 1 . . . . . . . . 6026 1 90 . 1 1 11 11 PHE CG C 13 139.3 . . 1 . . . . . . . . 6026 1 91 . 1 1 11 11 PHE CD1 C 13 131.4 . . 1 . . . . . . . . 6026 1 92 . 1 1 11 11 PHE CD2 C 13 131.4 . . 1 . . . . . . . . 6026 1 93 . 1 1 12 12 ILE HA H 1 4.722 . . 1 . . . . . . . . 6026 1 94 . 1 1 12 12 ILE HB H 1 1.769 . . 1 . . . . . . . . 6026 1 95 . 1 1 12 12 ILE HG12 H 1 1.325 . . 2 . . . . . . . . 6026 1 96 . 1 1 12 12 ILE HG13 H 1 1.105 . . 2 . . . . . . . . 6026 1 97 . 1 1 12 12 ILE HG21 H 1 0.881 . . 1 . . . . . . . . 6026 1 98 . 1 1 12 12 ILE HG22 H 1 0.881 . . 1 . . . . . . . . 6026 1 99 . 1 1 12 12 ILE HG23 H 1 0.881 . . 1 . . . . . . . . 6026 1 100 . 1 1 12 12 ILE HD11 H 1 0.699 . . 1 . . . . . . . . 6026 1 101 . 1 1 12 12 ILE HD12 H 1 0.699 . . 1 . . . . . . . . 6026 1 102 . 1 1 12 12 ILE HD13 H 1 0.699 . . 1 . . . . . . . . 6026 1 103 . 1 1 12 12 ILE CA C 13 60.39 . . 1 . . . . . . . . 6026 1 104 . 1 1 12 12 ILE CB C 13 37.04 . . 1 . . . . . . . . 6026 1 105 . 1 1 12 12 ILE CG1 C 13 26.77 . . 1 . . . . . . . . 6026 1 106 . 1 1 12 12 ILE CG2 C 13 16.88 . . 1 . . . . . . . . 6026 1 107 . 1 1 12 12 ILE CD1 C 13 12.6 . . 1 . . . . . . . . 6026 1 108 . 1 1 13 13 ASN HA H 1 4.687 . . 1 . . . . . . . . 6026 1 109 . 1 1 13 13 ASN HB2 H 1 3.429 . . 2 . . . . . . . . 6026 1 110 . 1 1 13 13 ASN HB3 H 1 2.958 . . 2 . . . . . . . . 6026 1 111 . 1 1 13 13 ASN CA C 13 51.22 . . 1 . . . . . . . . 6026 1 112 . 1 1 13 13 ASN CB C 13 38.85 . . 1 . . . . . . . . 6026 1 113 . 1 1 13 13 ASN CG C 13 177.1 . . 1 . . . . . . . . 6026 1 114 . 1 1 14 14 ARG HA H 1 4.049 . . 1 . . . . . . . . 6026 1 115 . 1 1 14 14 ARG HB2 H 1 1.906 . . 2 . . . . . . . . 6026 1 116 . 1 1 14 14 ARG HB3 H 1 1.807 . . 2 . . . . . . . . 6026 1 117 . 1 1 14 14 ARG HG2 H 1 1.603 . . 1 . . . . . . . . 6026 1 118 . 1 1 14 14 ARG HG3 H 1 1.603 . . 1 . . . . . . . . 6026 1 119 . 1 1 14 14 ARG HD2 H 1 3.365 . . 2 . . . . . . . . 6026 1 120 . 1 1 14 14 ARG HD3 H 1 3.335 . . 2 . . . . . . . . 6026 1 121 . 1 1 14 14 ARG CA C 13 59.22 . . 1 . . . . . . . . 6026 1 122 . 1 1 14 14 ARG CB C 13 29.55 . . 1 . . . . . . . . 6026 1 123 . 1 1 14 14 ARG CG C 13 28.99 . . 1 . . . . . . . . 6026 1 124 . 1 1 14 14 ARG CD C 13 43.95 . . 1 . . . . . . . . 6026 1 125 . 1 1 15 15 ASP HA H 1 4.615 . . 1 . . . . . . . . 6026 1 126 . 1 1 15 15 ASP HB2 H 1 2.892 . . 1 . . . . . . . . 6026 1 127 . 1 1 15 15 ASP HB3 H 1 2.892 . . 1 . . . . . . . . 6026 1 128 . 1 1 15 15 ASP CA C 13 53.47 . . 1 . . . . . . . . 6026 1 129 . 1 1 15 15 ASP CB C 13 40.66 . . 1 . . . . . . . . 6026 1 130 . 1 1 16 16 GLY HA2 H 1 4.247 . . 2 . . . . . . . . 6026 1 131 . 1 1 16 16 GLY HA3 H 1 3.519 . . 2 . . . . . . . . 6026 1 132 . 1 1 16 16 GLY C C 13 174.2 . . 1 . . . . . . . . 6026 1 133 . 1 1 16 16 GLY CA C 13 45.23 . . 1 . . . . . . . . 6026 1 134 . 1 1 17 17 GLU CB C 13 29.35 . . 1 . . . . . . . . 6026 1 135 . 1 1 17 17 GLU CG C 13 36.60 . . 1 . . . . . . . . 6026 1 136 . 1 1 18 18 THR HA H 1 4.933 . . 1 . . . . . . . . 6026 1 137 . 1 1 18 18 THR HB H 1 4.029 . . 1 . . . . . . . . 6026 1 138 . 1 1 18 18 THR HG21 H 1 1.101 . . 1 . . . . . . . . 6026 1 139 . 1 1 18 18 THR HG22 H 1 1.101 . . 1 . . . . . . . . 6026 1 140 . 1 1 18 18 THR HG23 H 1 1.101 . . 1 . . . . . . . . 6026 1 141 . 1 1 18 18 THR CA C 13 62.99 . . 1 . . . . . . . . 6026 1 142 . 1 1 18 18 THR CB C 13 69.17 . . 1 . . . . . . . . 6026 1 143 . 1 1 18 18 THR CG2 C 13 21.65 . . 1 . . . . . . . . 6026 1 144 . 1 1 19 19 LEU HA H 1 4.812 . . 1 . . . . . . . . 6026 1 145 . 1 1 19 19 LEU HB2 H 1 1.944 . . 2 . . . . . . . . 6026 1 146 . 1 1 19 19 LEU HB3 H 1 1.465 . . 2 . . . . . . . . 6026 1 147 . 1 1 19 19 LEU HG H 1 1.721 . . 1 . . . . . . . . 6026 1 148 . 1 1 19 19 LEU HD11 H 1 0.876 . . 2 . . . . . . . . 6026 1 149 . 1 1 19 19 LEU HD12 H 1 0.876 . . 2 . . . . . . . . 6026 1 150 . 1 1 19 19 LEU HD13 H 1 0.876 . . 2 . . . . . . . . 6026 1 151 . 1 1 19 19 LEU HD21 H 1 0.797 . . 2 . . . . . . . . 6026 1 152 . 1 1 19 19 LEU HD22 H 1 0.797 . . 2 . . . . . . . . 6026 1 153 . 1 1 19 19 LEU HD23 H 1 0.797 . . 2 . . . . . . . . 6026 1 154 . 1 1 19 19 LEU CA C 13 53.34 . . 1 . . . . . . . . 6026 1 155 . 1 1 19 19 LEU CB C 13 42.68 . . 1 . . . . . . . . 6026 1 156 . 1 1 19 19 LEU CG C 13 27.14 . . 1 . . . . . . . . 6026 1 157 . 1 1 19 19 LEU CD1 C 13 23.25 . . 2 . . . . . . . . 6026 1 158 . 1 1 19 19 LEU CD2 C 13 25.86 . . 2 . . . . . . . . 6026 1 159 . 1 1 20 20 THR HA H 1 4.962 . . 1 . . . . . . . . 6026 1 160 . 1 1 20 20 THR HB H 1 3.879 . . 1 . . . . . . . . 6026 1 161 . 1 1 20 20 THR HG21 H 1 1.200 . . 1 . . . . . . . . 6026 1 162 . 1 1 20 20 THR HG22 H 1 1.200 . . 1 . . . . . . . . 6026 1 163 . 1 1 20 20 THR HG23 H 1 1.200 . . 1 . . . . . . . . 6026 1 164 . 1 1 20 20 THR CA C 13 63.82 . . 1 . . . . . . . . 6026 1 165 . 1 1 20 20 THR CB C 13 70.17 . . 1 . . . . . . . . 6026 1 166 . 1 1 20 20 THR CG2 C 13 22.69 . . 1 . . . . . . . . 6026 1 167 . 1 1 21 21 THR HA H 1 4.717 . . 1 . . . . . . . . 6026 1 168 . 1 1 21 21 THR HB H 1 3.826 . . 1 . . . . . . . . 6026 1 169 . 1 1 21 21 THR HG21 H 1 0.985 . . 1 . . . . . . . . 6026 1 170 . 1 1 21 21 THR HG22 H 1 0.985 . . 1 . . . . . . . . 6026 1 171 . 1 1 21 21 THR HG23 H 1 0.985 . . 1 . . . . . . . . 6026 1 172 . 1 1 21 21 THR CA C 13 60.12 . . 1 . . . . . . . . 6026 1 173 . 1 1 21 21 THR CB C 13 70.55 . . 1 . . . . . . . . 6026 1 174 . 1 1 21 21 THR CG2 C 13 20.38 . . 1 . . . . . . . . 6026 1 175 . 1 1 22 22 LYS HA H 1 5.600 . . 1 . . . . . . . . 6026 1 176 . 1 1 22 22 LYS HB2 H 1 1.749 . . 2 . . . . . . . . 6026 1 177 . 1 1 22 22 LYS HB3 H 1 1.526 . . 2 . . . . . . . . 6026 1 178 . 1 1 22 22 LYS HG2 H 1 1.419 . . 2 . . . . . . . . 6026 1 179 . 1 1 22 22 LYS HG3 H 1 1.366 . . 2 . . . . . . . . 6026 1 180 . 1 1 22 22 LYS CA C 13 53.90 . . 1 . . . . . . . . 6026 1 181 . 1 1 22 22 LYS CB C 13 35.91 . . 1 . . . . . . . . 6026 1 182 . 1 1 22 22 LYS CG C 13 24.68 . . 1 . . . . . . . . 6026 1 183 . 1 1 23 23 GLY HA2 H 1 4.725 . . 2 . . . . . . . . 6026 1 184 . 1 1 23 23 GLY HA3 H 1 3.325 . . 2 . . . . . . . . 6026 1 185 . 1 1 23 23 GLY C C 13 171.1 . . 1 . . . . . . . . 6026 1 186 . 1 1 23 23 GLY CA C 13 43.92 . . 1 . . . . . . . . 6026 1 187 . 1 1 24 24 LYS HA H 1 4.725 . . 1 . . . . . . . . 6026 1 188 . 1 1 24 24 LYS HB2 H 1 1.686 . . 1 . . . . . . . . 6026 1 189 . 1 1 24 24 LYS HB3 H 1 1.686 . . 1 . . . . . . . . 6026 1 190 . 1 1 24 24 LYS HG2 H 1 1.454 . . 2 . . . . . . . . 6026 1 191 . 1 1 24 24 LYS HG3 H 1 1.389 . . 2 . . . . . . . . 6026 1 192 . 1 1 24 24 LYS CA C 13 55.05 . . 1 . . . . . . . . 6026 1 193 . 1 1 24 24 LYS CB C 13 33.39 . . 1 . . . . . . . . 6026 1 194 . 1 1 24 24 LYS CG C 13 24.67 . . 1 . . . . . . . . 6026 1 195 . 1 1 25 25 VAL HA H 1 3.237 . . 1 . . . . . . . . 6026 1 196 . 1 1 25 25 VAL HB H 1 1.925 . . 1 . . . . . . . . 6026 1 197 . 1 1 25 25 VAL HG11 H 1 0.978 . . 2 . . . . . . . . 6026 1 198 . 1 1 25 25 VAL HG12 H 1 0.978 . . 2 . . . . . . . . 6026 1 199 . 1 1 25 25 VAL HG13 H 1 0.978 . . 2 . . . . . . . . 6026 1 200 . 1 1 25 25 VAL HG21 H 1 0.883 . . 2 . . . . . . . . 6026 1 201 . 1 1 25 25 VAL HG22 H 1 0.883 . . 2 . . . . . . . . 6026 1 202 . 1 1 25 25 VAL HG23 H 1 0.883 . . 2 . . . . . . . . 6026 1 203 . 1 1 25 25 VAL CA C 13 65.62 . . 1 . . . . . . . . 6026 1 204 . 1 1 25 25 VAL CB C 13 31.49 . . 1 . . . . . . . . 6026 1 205 . 1 1 25 25 VAL CG1 C 13 21.30 . . 2 . . . . . . . . 6026 1 206 . 1 1 25 25 VAL CG2 C 13 22.97 . . 2 . . . . . . . . 6026 1 207 . 1 1 26 26 GLY HA2 H 1 4.558 . . 2 . . . . . . . . 6026 1 208 . 1 1 26 26 GLY HA3 H 1 3.587 . . 2 . . . . . . . . 6026 1 209 . 1 1 26 26 GLY C C 13 174.2 . . 1 . . . . . . . . 6026 1 210 . 1 1 26 26 GLY CA C 13 45.14 . . 1 . . . . . . . . 6026 1 211 . 1 1 27 27 ASP HA H 1 4.760 . . 1 . . . . . . . . 6026 1 212 . 1 1 27 27 ASP HB2 H 1 2.975 . . 2 . . . . . . . . 6026 1 213 . 1 1 27 27 ASP HB3 H 1 2.907 . . 2 . . . . . . . . 6026 1 214 . 1 1 27 27 ASP CA C 13 54.67 . . 1 . . . . . . . . 6026 1 215 . 1 1 27 27 ASP CB C 13 41.43 . . 1 . . . . . . . . 6026 1 216 . 1 1 28 28 SER HA H 1 5.772 . . 1 . . . . . . . . 6026 1 217 . 1 1 28 28 SER HB2 H 1 4.024 . . 2 . . . . . . . . 6026 1 218 . 1 1 28 28 SER HB3 H 1 4.318 . . 2 . . . . . . . . 6026 1 219 . 1 1 28 28 SER CA C 13 57.06 . . 1 . . . . . . . . 6026 1 220 . 1 1 28 28 SER CB C 13 66.06 . . 1 . . . . . . . . 6026 1 221 . 1 1 29 29 LEU HA H 1 4.247 . . 1 . . . . . . . . 6026 1 222 . 1 1 29 29 LEU HB2 H 1 2.402 . . 2 . . . . . . . . 6026 1 223 . 1 1 29 29 LEU HB3 H 1 1.526 . . 2 . . . . . . . . 6026 1 224 . 1 1 29 29 LEU HG H 1 1.857 . . 1 . . . . . . . . 6026 1 225 . 1 1 29 29 LEU HD11 H 1 1.093 . . 2 . . . . . . . . 6026 1 226 . 1 1 29 29 LEU HD12 H 1 1.093 . . 2 . . . . . . . . 6026 1 227 . 1 1 29 29 LEU HD13 H 1 1.093 . . 2 . . . . . . . . 6026 1 228 . 1 1 29 29 LEU HD21 H 1 0.903 . . 2 . . . . . . . . 6026 1 229 . 1 1 29 29 LEU HD22 H 1 0.903 . . 2 . . . . . . . . 6026 1 230 . 1 1 29 29 LEU HD23 H 1 0.903 . . 2 . . . . . . . . 6026 1 231 . 1 1 29 29 LEU CA C 13 57.87 . . 1 . . . . . . . . 6026 1 232 . 1 1 29 29 LEU CB C 13 40.86 . . 1 . . . . . . . . 6026 1 233 . 1 1 29 29 LEU CG C 13 28.53 . . 1 . . . . . . . . 6026 1 234 . 1 1 29 29 LEU CD1 C 13 26.68 . . 2 . . . . . . . . 6026 1 235 . 1 1 29 29 LEU CD2 C 13 24.40 . . 2 . . . . . . . . 6026 1 236 . 1 1 30 30 LEU HA H 1 4.341 . . 1 . . . . . . . . 6026 1 237 . 1 1 30 30 LEU HB2 H 1 1.652 . . 2 . . . . . . . . 6026 1 238 . 1 1 30 30 LEU HB3 H 1 1.596 . . 2 . . . . . . . . 6026 1 239 . 1 1 30 30 LEU HG H 1 1.627 . . 1 . . . . . . . . 6026 1 240 . 1 1 30 30 LEU CA C 13 55.23 . . 1 . . . . . . . . 6026 1 241 . 1 1 30 30 LEU CB C 13 42.42 . . 1 . . . . . . . . 6026 1 242 . 1 1 32 32 VAL HA H 1 3.816 . . 1 . . . . . . . . 6026 1 243 . 1 1 32 32 VAL HB H 1 2.370 . . 1 . . . . . . . . 6026 1 244 . 1 1 32 32 VAL HG11 H 1 1.252 . . 2 . . . . . . . . 6026 1 245 . 1 1 32 32 VAL HG12 H 1 1.252 . . 2 . . . . . . . . 6026 1 246 . 1 1 32 32 VAL HG13 H 1 1.252 . . 2 . . . . . . . . 6026 1 247 . 1 1 32 32 VAL HG21 H 1 0.925 . . 2 . . . . . . . . 6026 1 248 . 1 1 32 32 VAL HG22 H 1 0.925 . . 2 . . . . . . . . 6026 1 249 . 1 1 32 32 VAL HG23 H 1 0.925 . . 2 . . . . . . . . 6026 1 250 . 1 1 32 32 VAL CA C 13 66.16 . . 1 . . . . . . . . 6026 1 251 . 1 1 32 32 VAL CB C 13 32.15 . . 1 . . . . . . . . 6026 1 252 . 1 1 32 32 VAL CG1 C 13 23.78 . . 2 . . . . . . . . 6026 1 253 . 1 1 32 32 VAL CG2 C 13 23.17 . . 2 . . . . . . . . 6026 1 254 . 1 1 33 33 VAL HA H 1 3.078 . . 1 . . . . . . . . 6026 1 255 . 1 1 33 33 VAL HB H 1 2.212 . . 1 . . . . . . . . 6026 1 256 . 1 1 33 33 VAL HG11 H 1 0.638 . . 2 . . . . . . . . 6026 1 257 . 1 1 33 33 VAL HG12 H 1 0.638 . . 2 . . . . . . . . 6026 1 258 . 1 1 33 33 VAL HG13 H 1 0.638 . . 2 . . . . . . . . 6026 1 259 . 1 1 33 33 VAL HG21 H 1 0.283 . . 2 . . . . . . . . 6026 1 260 . 1 1 33 33 VAL HG22 H 1 0.283 . . 2 . . . . . . . . 6026 1 261 . 1 1 33 33 VAL HG23 H 1 0.283 . . 2 . . . . . . . . 6026 1 262 . 1 1 33 33 VAL CA C 13 67.18 . . 1 . . . . . . . . 6026 1 263 . 1 1 33 33 VAL CB C 13 32.13 . . 1 . . . . . . . . 6026 1 264 . 1 1 33 33 VAL CG1 C 13 20.88 . . 2 . . . . . . . . 6026 1 265 . 1 1 33 33 VAL CG2 C 13 23.83 . . 2 . . . . . . . . 6026 1 266 . 1 1 34 34 VAL HA H 1 3.771 . . 1 . . . . . . . . 6026 1 267 . 1 1 34 34 VAL HB H 1 2.165 . . 1 . . . . . . . . 6026 1 268 . 1 1 34 34 VAL HG11 H 1 1.152 . . 2 . . . . . . . . 6026 1 269 . 1 1 34 34 VAL HG12 H 1 1.152 . . 2 . . . . . . . . 6026 1 270 . 1 1 34 34 VAL HG13 H 1 1.152 . . 2 . . . . . . . . 6026 1 271 . 1 1 34 34 VAL HG21 H 1 0.963 . . 2 . . . . . . . . 6026 1 272 . 1 1 34 34 VAL HG22 H 1 0.963 . . 2 . . . . . . . . 6026 1 273 . 1 1 34 34 VAL HG23 H 1 0.963 . . 2 . . . . . . . . 6026 1 274 . 1 1 34 34 VAL CA C 13 66.22 . . 1 . . . . . . . . 6026 1 275 . 1 1 34 34 VAL CB C 13 32.57 . . 1 . . . . . . . . 6026 1 276 . 1 1 34 34 VAL CG1 C 13 22.49 . . 2 . . . . . . . . 6026 1 277 . 1 1 34 34 VAL CG2 C 13 21.14 . . 2 . . . . . . . . 6026 1 278 . 1 1 35 35 GLU HA H 1 4.047 . . 1 . . . . . . . . 6026 1 279 . 1 1 35 35 GLU HB2 H 1 2.159 . . 2 . . . . . . . . 6026 1 280 . 1 1 35 35 GLU HB3 H 1 2.009 . . 2 . . . . . . . . 6026 1 281 . 1 1 35 35 GLU HG2 H 1 2.537 . . 1 . . . . . . . . 6026 1 282 . 1 1 35 35 GLU HG3 H 1 2.537 . . 1 . . . . . . . . 6026 1 283 . 1 1 35 35 GLU CA C 13 59.21 . . 1 . . . . . . . . 6026 1 284 . 1 1 35 35 GLU CB C 13 29.27 . . 1 . . . . . . . . 6026 1 285 . 1 1 35 35 GLU CG C 13 33.99 . . 1 . . . . . . . . 6026 1 286 . 1 1 35 35 GLU CD C 13 180.5 . . 1 . . . . . . . . 6026 1 287 . 1 1 36 36 ASN HA H 1 4.726 . . 1 . . . . . . . . 6026 1 288 . 1 1 36 36 ASN HB2 H 1 2.783 . . 2 . . . . . . . . 6026 1 289 . 1 1 36 36 ASN HB3 H 1 2.541 . . 2 . . . . . . . . 6026 1 290 . 1 1 36 36 ASN CA C 13 53.41 . . 1 . . . . . . . . 6026 1 291 . 1 1 36 36 ASN CB C 13 39.53 . . 1 . . . . . . . . 6026 1 292 . 1 1 36 36 ASN CG C 13 178.1 . . 1 . . . . . . . . 6026 1 293 . 1 1 37 37 ASN HA H 1 4.403 . . 1 . . . . . . . . 6026 1 294 . 1 1 37 37 ASN HB2 H 1 3.010 . . 2 . . . . . . . . 6026 1 295 . 1 1 37 37 ASN HB3 H 1 2.647 . . 2 . . . . . . . . 6026 1 296 . 1 1 37 37 ASN CA C 13 54.01 . . 1 . . . . . . . . 6026 1 297 . 1 1 37 37 ASN CB C 13 37.33 . . 1 . . . . . . . . 6026 1 298 . 1 1 37 37 ASN CG C 13 178.2 . . 1 . . . . . . . . 6026 1 299 . 1 1 38 38 LEU HA H 1 4.025 . . 1 . . . . . . . . 6026 1 300 . 1 1 38 38 LEU HB2 H 1 1.364 . . 2 . . . . . . . . 6026 1 301 . 1 1 38 38 LEU HB3 H 1 0.916 . . 2 . . . . . . . . 6026 1 302 . 1 1 38 38 LEU HG H 1 1.417 . . 1 . . . . . . . . 6026 1 303 . 1 1 38 38 LEU HD11 H 1 0.529 . . 2 . . . . . . . . 6026 1 304 . 1 1 38 38 LEU HD12 H 1 0.529 . . 2 . . . . . . . . 6026 1 305 . 1 1 38 38 LEU HD13 H 1 0.529 . . 2 . . . . . . . . 6026 1 306 . 1 1 38 38 LEU HD21 H 1 0.156 . . 2 . . . . . . . . 6026 1 307 . 1 1 38 38 LEU HD22 H 1 0.156 . . 2 . . . . . . . . 6026 1 308 . 1 1 38 38 LEU HD23 H 1 0.156 . . 2 . . . . . . . . 6026 1 309 . 1 1 38 38 LEU CA C 13 55.49 . . 1 . . . . . . . . 6026 1 310 . 1 1 38 38 LEU CB C 13 41.97 . . 1 . . . . . . . . 6026 1 311 . 1 1 38 38 LEU CG C 13 26.84 . . 1 . . . . . . . . 6026 1 312 . 1 1 38 38 LEU CD1 C 13 22.38 . . 2 . . . . . . . . 6026 1 313 . 1 1 38 38 LEU CD2 C 13 25.67 . . 2 . . . . . . . . 6026 1 314 . 1 1 39 39 ASP HA H 1 4.557 . . 1 . . . . . . . . 6026 1 315 . 1 1 39 39 ASP HB2 H 1 2.825 . . 2 . . . . . . . . 6026 1 316 . 1 1 39 39 ASP HB3 H 1 2.505 . . 2 . . . . . . . . 6026 1 317 . 1 1 39 39 ASP CA C 13 53.48 . . 1 . . . . . . . . 6026 1 318 . 1 1 39 39 ASP CB C 13 39.50 . . 1 . . . . . . . . 6026 1 319 . 1 1 39 39 ASP CG C 13 180.9 . . 5 . . . . . . . . 6026 1 320 . 1 1 40 40 ILE HA H 1 4.192 . . 1 . . . . . . . . 6026 1 321 . 1 1 40 40 ILE HB H 1 1.349 . . 1 . . . . . . . . 6026 1 322 . 1 1 40 40 ILE HG12 H 1 0.946 . . 2 . . . . . . . . 6026 1 323 . 1 1 40 40 ILE HG13 H 1 0.653 . . 2 . . . . . . . . 6026 1 324 . 1 1 40 40 ILE HG21 H 1 0.929 . . 1 . . . . . . . . 6026 1 325 . 1 1 40 40 ILE HG22 H 1 0.929 . . 1 . . . . . . . . 6026 1 326 . 1 1 40 40 ILE HG23 H 1 0.929 . . 1 . . . . . . . . 6026 1 327 . 1 1 40 40 ILE HD11 H 1 0.079 . . 1 . . . . . . . . 6026 1 328 . 1 1 40 40 ILE HD12 H 1 0.079 . . 1 . . . . . . . . 6026 1 329 . 1 1 40 40 ILE HD13 H 1 0.079 . . 1 . . . . . . . . 6026 1 330 . 1 1 40 40 ILE CA C 13 60.04 . . 1 . . . . . . . . 6026 1 331 . 1 1 40 40 ILE CB C 13 38.45 . . 1 . . . . . . . . 6026 1 332 . 1 1 40 40 ILE CG1 C 13 25.97 . . 1 . . . . . . . . 6026 1 333 . 1 1 40 40 ILE CG2 C 13 19.13 . . 1 . . . . . . . . 6026 1 334 . 1 1 40 40 ILE CD1 C 13 13.26 . . 1 . . . . . . . . 6026 1 335 . 1 1 41 41 ASP HA H 1 4.379 . . 1 . . . . . . . . 6026 1 336 . 1 1 41 41 ASP HB2 H 1 2.684 . . 2 . . . . . . . . 6026 1 337 . 1 1 41 41 ASP HB3 H 1 2.587 . . 2 . . . . . . . . 6026 1 338 . 1 1 41 41 ASP CA C 13 56.80 . . 1 . . . . . . . . 6026 1 339 . 1 1 41 41 ASP CB C 13 41.56 . . 1 . . . . . . . . 6026 1 340 . 1 1 42 42 GLY HA2 H 1 4.103 . . 2 . . . . . . . . 6026 1 341 . 1 1 42 42 GLY HA3 H 1 3.794 . . 2 . . . . . . . . 6026 1 342 . 1 1 42 42 GLY C C 13 174.0 . . 1 . . . . . . . . 6026 1 343 . 1 1 42 42 GLY CA C 13 46.17 . . 1 . . . . . . . . 6026 1 344 . 1 1 43 43 PHE HD1 H 1 7.13 . . 1 . . . . . . . . 6026 1 345 . 1 1 43 43 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 6026 1 346 . 1 1 43 43 PHE HE1 H 1 6.70 . . 1 . . . . . . . . 6026 1 347 . 1 1 43 43 PHE HE2 H 1 6.70 . . 1 . . . . . . . . 6026 1 348 . 1 1 43 43 PHE CB C 13 40.90 . . 1 . . . . . . . . 6026 1 349 . 1 1 43 43 PHE CG C 13 139.0 . . 1 . . . . . . . . 6026 1 350 . 1 1 43 43 PHE CD1 C 13 133.3 . . 1 . . . . . . . . 6026 1 351 . 1 1 43 43 PHE CD2 C 13 133.3 . . 1 . . . . . . . . 6026 1 352 . 1 1 43 43 PHE CE1 C 13 130.6 . . 1 . . . . . . . . 6026 1 353 . 1 1 43 43 PHE CE2 C 13 130.6 . . 1 . . . . . . . . 6026 1 354 . 1 1 44 44 GLY C C 13 177.5 . . 1 . . . . . . . . 6026 1 355 . 1 1 44 44 GLY CA C 13 45.4 . . 1 . . . . . . . . 6026 1 356 . 1 1 44 44 GLY N N 15 125.8 . . 5 . . . . . . . . 6026 1 357 . 1 1 45 45 ALA HA H 1 5.07 . . 5 . . . . . . . . 6026 1 358 . 1 1 45 45 ALA HB1 H 1 1.45 . . 5 . . . . . . . . 6026 1 359 . 1 1 45 45 ALA HB2 H 1 1.45 . . 5 . . . . . . . . 6026 1 360 . 1 1 45 45 ALA HB3 H 1 1.45 . . 5 . . . . . . . . 6026 1 361 . 1 1 45 45 ALA C C 13 178.0 . . 5 . . . . . . . . 6026 1 362 . 1 1 45 45 ALA CA C 13 50.9 . . 5 . . . . . . . . 6026 1 363 . 1 1 45 45 ALA CB C 13 21.7 . . 5 . . . . . . . . 6026 1 364 . 1 1 45 45 ALA N N 15 126.8 . . 1 . . . . . . . . 6026 1 365 . 1 1 46 46 CYS N N 15 132.5 . . 5 . . . . . . . . 6026 1 366 . 1 1 47 47 GLU HB2 H 1 2.43 . . 2 . . . . . . . . 6026 1 367 . 1 1 47 47 GLU HB3 H 1 2.27 . . 2 . . . . . . . . 6026 1 368 . 1 1 47 47 GLU HG2 H 1 2.22 . . 1 . . . . . . . . 6026 1 369 . 1 1 47 47 GLU HG3 H 1 2.22 . . 1 . . . . . . . . 6026 1 370 . 1 1 47 47 GLU C C 13 178.0 . . 1 . . . . . . . . 6026 1 371 . 1 1 47 47 GLU CA C 13 57.3 . . 1 . . . . . . . . 6026 1 372 . 1 1 47 47 GLU CB C 13 27.1 . . 1 . . . . . . . . 6026 1 373 . 1 1 47 47 GLU CG C 13 36.8 . . 1 . . . . . . . . 6026 1 374 . 1 1 47 47 GLU CD C 13 185.0 . . 1 . . . . . . . . 6026 1 375 . 1 1 48 48 GLY CA C 13 95.1 . . 1 . . . . . . . . 6026 1 376 . 1 1 48 48 GLY N N 15 181.1 . . 1 . . . . . . . . 6026 1 377 . 1 1 49 49 THR HB H 1 4.57 . . 1 . . . . . . . . 6026 1 378 . 1 1 49 49 THR HG21 H 1 1.12 . . 1 . . . . . . . . 6026 1 379 . 1 1 49 49 THR HG22 H 1 1.12 . . 1 . . . . . . . . 6026 1 380 . 1 1 49 49 THR HG23 H 1 1.12 . . 1 . . . . . . . . 6026 1 381 . 1 1 49 49 THR C C 13 173.1 . . 1 . . . . . . . . 6026 1 382 . 1 1 49 49 THR CA C 13 60.8 . . 1 . . . . . . . . 6026 1 383 . 1 1 49 49 THR CB C 13 69.0 . . 1 . . . . . . . . 6026 1 384 . 1 1 49 49 THR CG2 C 13 21.7 . . 1 . . . . . . . . 6026 1 385 . 1 1 49 49 THR N N 15 139.0 . . 1 . . . . . . . . 6026 1 386 . 1 1 50 50 LEU C C 13 174.9 . . 1 . . . . . . . . 6026 1 387 . 1 1 50 50 LEU CA C 13 85.6 . . 1 . . . . . . . . 6026 1 388 . 1 1 50 50 LEU CB C 13 38.8 . . 1 . . . . . . . . 6026 1 389 . 1 1 50 50 LEU N N 15 140.8 . . 1 . . . . . . . . 6026 1 390 . 1 1 51 51 ALA HA H 1 4.24 . . 5 . . . . . . . . 6026 1 391 . 1 1 51 51 ALA HB1 H 1 1.59 . . 5 . . . . . . . . 6026 1 392 . 1 1 51 51 ALA HB2 H 1 1.59 . . 5 . . . . . . . . 6026 1 393 . 1 1 51 51 ALA HB3 H 1 1.59 . . 5 . . . . . . . . 6026 1 394 . 1 1 51 51 ALA C C 13 180.0 . . 5 . . . . . . . . 6026 1 395 . 1 1 51 51 ALA CA C 13 56.1 . . 5 . . . . . . . . 6026 1 396 . 1 1 51 51 ALA CB C 13 22.7 . . 5 . . . . . . . . 6026 1 397 . 1 1 51 51 ALA N N 15 148.4 . . 1 . . . . . . . . 6026 1 398 . 1 1 52 52 CYS N N 15 106.4 . . 5 . . . . . . . . 6026 1 399 . 1 1 53 53 SER HB2 H 1 3.71 . . 1 . . . . . . . . 6026 1 400 . 1 1 53 53 SER HB3 H 1 3.71 . . 1 . . . . . . . . 6026 1 401 . 1 1 53 53 SER C C 13 180.1 . . 1 . . . . . . . . 6026 1 402 . 1 1 53 53 SER CA C 13 56.8 . . 1 . . . . . . . . 6026 1 403 . 1 1 53 53 SER CB C 13 63.9 . . 1 . . . . . . . . 6026 1 404 . 1 1 54 54 THR HA H 1 4.70 . . 1 . . . . . . . . 6026 1 405 . 1 1 54 54 THR HB H 1 5.88 . . 1 . . . . . . . . 6026 1 406 . 1 1 54 54 THR HG21 H 1 1.79 . . 1 . . . . . . . . 6026 1 407 . 1 1 54 54 THR HG22 H 1 1.79 . . 1 . . . . . . . . 6026 1 408 . 1 1 54 54 THR HG23 H 1 1.79 . . 1 . . . . . . . . 6026 1 409 . 1 1 54 54 THR C C 13 176.1 . . 1 . . . . . . . . 6026 1 410 . 1 1 54 54 THR CA C 13 64.4 . . 1 . . . . . . . . 6026 1 411 . 1 1 54 54 THR CB C 13 69.7 . . 1 . . . . . . . . 6026 1 412 . 1 1 54 54 THR CG2 C 13 24.5 . . 1 . . . . . . . . 6026 1 413 . 1 1 54 54 THR N N 15 164.0 . . 1 . . . . . . . . 6026 1 414 . 1 1 55 55 CYS N N 15 129.4 . . 1 . . . . . . . . 6026 1 415 . 1 1 56 56 HIS HA H 1 4.95 . . 1 . . . . . . . . 6026 1 416 . 1 1 56 56 HIS HB2 H 1 3.23 . . 1 . . . . . . . . 6026 1 417 . 1 1 56 56 HIS HB3 H 1 3.23 . . 1 . . . . . . . . 6026 1 418 . 1 1 56 56 HIS HD1 H 1 11.90 . . 1 . . . . . . . . 6026 1 419 . 1 1 56 56 HIS HD2 H 1 7.07 . . 1 . . . . . . . . 6026 1 420 . 1 1 56 56 HIS HE1 H 1 7.51 . . 1 . . . . . . . . 6026 1 421 . 1 1 56 56 HIS C C 13 173.6 . . 1 . . . . . . . . 6026 1 422 . 1 1 56 56 HIS CA C 13 54.9 . . 1 . . . . . . . . 6026 1 423 . 1 1 56 56 HIS CB C 13 30.5 . . 1 . . . . . . . . 6026 1 424 . 1 1 56 56 HIS CG C 13 127.1 . . 1 . . . . . . . . 6026 1 425 . 1 1 56 56 HIS CD2 C 13 127.2 . . 1 . . . . . . . . 6026 1 426 . 1 1 56 56 HIS CE1 C 13 137.8 . . 1 . . . . . . . . 6026 1 427 . 1 1 56 56 HIS ND1 N 15 169.6 . . 1 . . . . . . . . 6026 1 428 . 1 1 56 56 HIS NE2 N 15 238.2 . . 1 . . . . . . . . 6026 1 429 . 1 1 57 57 LEU HA H 1 4.93 . . 1 . . . . . . . . 6026 1 430 . 1 1 57 57 LEU HB2 H 1 1.73 . . 2 . . . . . . . . 6026 1 431 . 1 1 57 57 LEU HB3 H 1 0.96 . . 2 . . . . . . . . 6026 1 432 . 1 1 57 57 LEU HG H 1 2.38 . . 1 . . . . . . . . 6026 1 433 . 1 1 57 57 LEU HD11 H 1 1.01 . . 2 . . . . . . . . 6026 1 434 . 1 1 57 57 LEU HD12 H 1 1.01 . . 2 . . . . . . . . 6026 1 435 . 1 1 57 57 LEU HD13 H 1 1.01 . . 2 . . . . . . . . 6026 1 436 . 1 1 57 57 LEU HD21 H 1 1.04 . . 2 . . . . . . . . 6026 1 437 . 1 1 57 57 LEU HD22 H 1 1.04 . . 2 . . . . . . . . 6026 1 438 . 1 1 57 57 LEU HD23 H 1 1.04 . . 2 . . . . . . . . 6026 1 439 . 1 1 57 57 LEU C C 13 175.2 . . 9 . . . . . . . . 6026 1 440 . 1 1 57 57 LEU CA C 13 53.6 . . 1 . . . . . . . . 6026 1 441 . 1 1 57 57 LEU CB C 13 49.6 . . 1 . . . . . . . . 6026 1 442 . 1 1 57 57 LEU CG C 13 26.1 . . 1 . . . . . . . . 6026 1 443 . 1 1 57 57 LEU CD1 C 13 28.7 . . 2 . . . . . . . . 6026 1 444 . 1 1 57 57 LEU CD2 C 13 24.2 . . 2 . . . . . . . . 6026 1 445 . 1 1 58 58 ILE HA H 1 3.760 . . 1 . . . . . . . . 6026 1 446 . 1 1 58 58 ILE HB H 1 1.557 . . 1 . . . . . . . . 6026 1 447 . 1 1 58 58 ILE HG12 H 1 1.618 . . 1 . . . . . . . . 6026 1 448 . 1 1 58 58 ILE HG13 H 1 1.024 . . 1 . . . . . . . . 6026 1 449 . 1 1 58 58 ILE HG21 H 1 0.908 . . 1 . . . . . . . . 6026 1 450 . 1 1 58 58 ILE HG22 H 1 0.908 . . 1 . . . . . . . . 6026 1 451 . 1 1 58 58 ILE HG23 H 1 0.908 . . 1 . . . . . . . . 6026 1 452 . 1 1 58 58 ILE HD11 H 1 0.913 . . 1 . . . . . . . . 6026 1 453 . 1 1 58 58 ILE HD12 H 1 0.913 . . 1 . . . . . . . . 6026 1 454 . 1 1 58 58 ILE HD13 H 1 0.913 . . 1 . . . . . . . . 6026 1 455 . 1 1 58 58 ILE CA C 13 63.07 . . 1 . . . . . . . . 6026 1 456 . 1 1 58 58 ILE CB C 13 39.29 . . 1 . . . . . . . . 6026 1 457 . 1 1 58 58 ILE CG1 C 13 28.74 . . 1 . . . . . . . . 6026 1 458 . 1 1 58 58 ILE CG2 C 13 16.87 . . 1 . . . . . . . . 6026 1 459 . 1 1 58 58 ILE CD1 C 13 14.58 . . 1 . . . . . . . . 6026 1 460 . 1 1 59 59 PHE CB C 13 43.35 . . 1 . . . . . . . . 6026 1 461 . 1 1 59 59 PHE CG C 13 140.4 . . 1 . . . . . . . . 6026 1 462 . 1 1 59 59 PHE CD1 C 13 131.8 . . 1 . . . . . . . . 6026 1 463 . 1 1 59 59 PHE CD2 C 13 131.8 . . 1 . . . . . . . . 6026 1 464 . 1 1 60 60 GLU HA H 1 4.364 . . 1 . . . . . . . . 6026 1 465 . 1 1 60 60 GLU HB2 H 1 2.364 . . 2 . . . . . . . . 6026 1 466 . 1 1 60 60 GLU HB3 H 1 1.883 . . 2 . . . . . . . . 6026 1 467 . 1 1 60 60 GLU HG2 H 1 2.887 . . 2 . . . . . . . . 6026 1 468 . 1 1 60 60 GLU HG3 H 1 2.335 . . 2 . . . . . . . . 6026 1 469 . 1 1 60 60 GLU CB C 13 32.26 . . 1 . . . . . . . . 6026 1 470 . 1 1 60 60 GLU CG C 13 38.25 . . 1 . . . . . . . . 6026 1 471 . 1 1 60 60 GLU CD C 13 184.4 . . 1 . . . . . . . . 6026 1 472 . 1 1 61 61 ASP HA H 1 4.122 . . 1 . . . . . . . . 6026 1 473 . 1 1 61 61 ASP HB2 H 1 2.893 . . 1 . . . . . . . . 6026 1 474 . 1 1 61 61 ASP HB3 H 1 2.893 . . 1 . . . . . . . . 6026 1 475 . 1 1 61 61 ASP CA C 13 59.04 . . 1 . . . . . . . . 6026 1 476 . 1 1 61 61 ASP CB C 13 40.93 . . 1 . . . . . . . . 6026 1 477 . 1 1 62 62 HIS HA H 1 4.532 . . 1 . . . . . . . . 6026 1 478 . 1 1 62 62 HIS HB2 H 1 3.224 . . 2 . . . . . . . . 6026 1 479 . 1 1 62 62 HIS HB3 H 1 3.118 . . 2 . . . . . . . . 6026 1 480 . 1 1 62 62 HIS HD2 H 1 7.050 . . 1 . . . . . . . . 6026 1 481 . 1 1 62 62 HIS HE1 H 1 7.894 . . 1 . . . . . . . . 6026 1 482 . 1 1 62 62 HIS CA C 13 58.50 . . 1 . . . . . . . . 6026 1 483 . 1 1 62 62 HIS CB C 13 29.38 . . 1 . . . . . . . . 6026 1 484 . 1 1 62 62 HIS CG C 13 136.3 . . 1 . . . . . . . . 6026 1 485 . 1 1 62 62 HIS CD2 C 13 118.2 . . 1 . . . . . . . . 6026 1 486 . 1 1 62 62 HIS CE1 C 13 139.6 . . 1 . . . . . . . . 6026 1 487 . 1 1 63 63 ILE HA H 1 3.903 . . 1 . . . . . . . . 6026 1 488 . 1 1 63 63 ILE HB H 1 2.195 . . 1 . . . . . . . . 6026 1 489 . 1 1 63 63 ILE HG12 H 1 1.481 . . 2 . . . . . . . . 6026 1 490 . 1 1 63 63 ILE HG13 H 1 0.764 . . 2 . . . . . . . . 6026 1 491 . 1 1 63 63 ILE HG21 H 1 1.100 . . 1 . . . . . . . . 6026 1 492 . 1 1 63 63 ILE HG22 H 1 1.100 . . 1 . . . . . . . . 6026 1 493 . 1 1 63 63 ILE HG23 H 1 1.100 . . 1 . . . . . . . . 6026 1 494 . 1 1 63 63 ILE HD11 H 1 0.700 . . 1 . . . . . . . . 6026 1 495 . 1 1 63 63 ILE HD12 H 1 0.700 . . 1 . . . . . . . . 6026 1 496 . 1 1 63 63 ILE HD13 H 1 0.700 . . 1 . . . . . . . . 6026 1 497 . 1 1 63 63 ILE CA C 13 59.91 . . 1 . . . . . . . . 6026 1 498 . 1 1 63 63 ILE CB C 13 36.51 . . 1 . . . . . . . . 6026 1 499 . 1 1 63 63 ILE CG1 C 13 25.70 . . 1 . . . . . . . . 6026 1 500 . 1 1 63 63 ILE CG2 C 13 17.75 . . 1 . . . . . . . . 6026 1 501 . 1 1 63 63 ILE CD1 C 13 9.137 . . 1 . . . . . . . . 6026 1 502 . 1 1 64 64 TYR HA H 1 3.592 . . 1 . . . . . . . . 6026 1 503 . 1 1 64 64 TYR HB2 H 1 3.056 . . 2 . . . . . . . . 6026 1 504 . 1 1 64 64 TYR HB3 H 1 2.899 . . 2 . . . . . . . . 6026 1 505 . 1 1 64 64 TYR HD1 H 1 6.820 . . 1 . . . . . . . . 6026 1 506 . 1 1 64 64 TYR HD2 H 1 6.820 . . 1 . . . . . . . . 6026 1 507 . 1 1 64 64 TYR HE1 H 1 6.660 . . 1 . . . . . . . . 6026 1 508 . 1 1 64 64 TYR HE2 H 1 6.660 . . 1 . . . . . . . . 6026 1 509 . 1 1 64 64 TYR CA C 13 61.72 . . 1 . . . . . . . . 6026 1 510 . 1 1 64 64 TYR CB C 13 39.60 . . 1 . . . . . . . . 6026 1 511 . 1 1 64 64 TYR CG C 13 128.4 . . 1 . . . . . . . . 6026 1 512 . 1 1 64 64 TYR CD1 C 13 132.9 . . 1 . . . . . . . . 6026 1 513 . 1 1 64 64 TYR CD2 C 13 132.9 . . 1 . . . . . . . . 6026 1 514 . 1 1 64 64 TYR CE1 C 13 119.4 . . 1 . . . . . . . . 6026 1 515 . 1 1 64 64 TYR CE2 C 13 119.4 . . 1 . . . . . . . . 6026 1 516 . 1 1 64 64 TYR CZ C 13 159.3 . . 1 . . . . . . . . 6026 1 517 . 1 1 65 65 GLU HA H 1 4.135 . . 1 . . . . . . . . 6026 1 518 . 1 1 65 65 GLU HB2 H 1 2.178 . . 2 . . . . . . . . 6026 1 519 . 1 1 65 65 GLU HB3 H 1 2.138 . . 2 . . . . . . . . 6026 1 520 . 1 1 65 65 GLU HG2 H 1 2.423 . . 1 . . . . . . . . 6026 1 521 . 1 1 65 65 GLU HG3 H 1 2.423 . . 1 . . . . . . . . 6026 1 522 . 1 1 65 65 GLU CA C 13 58.12 . . 1 . . . . . . . . 6026 1 523 . 1 1 65 65 GLU CB C 13 30.03 . . 1 . . . . . . . . 6026 1 524 . 1 1 65 65 GLU CG C 13 35.97 . . 1 . . . . . . . . 6026 1 525 . 1 1 65 65 GLU CD C 13 183.3 . . 1 . . . . . . . . 6026 1 526 . 1 1 66 66 LYS HA H 1 4.464 . . 1 . . . . . . . . 6026 1 527 . 1 1 66 66 LYS HB2 H 1 2.067 . . 2 . . . . . . . . 6026 1 528 . 1 1 66 66 LYS HB3 H 1 1.781 . . 2 . . . . . . . . 6026 1 529 . 1 1 66 66 LYS HG2 H 1 1.605 . . 2 . . . . . . . . 6026 1 530 . 1 1 66 66 LYS HG3 H 1 1.425 . . 2 . . . . . . . . 6026 1 531 . 1 1 66 66 LYS HD2 H 1 1.698 . . 1 . . . . . . . . 6026 1 532 . 1 1 66 66 LYS HD3 H 1 1.698 . . 1 . . . . . . . . 6026 1 533 . 1 1 66 66 LYS HE2 H 1 3.056 . . 1 . . . . . . . . 6026 1 534 . 1 1 66 66 LYS HE3 H 1 3.056 . . 1 . . . . . . . . 6026 1 535 . 1 1 66 66 LYS CA C 13 54.84 . . 1 . . . . . . . . 6026 1 536 . 1 1 66 66 LYS CB C 13 33.27 . . 1 . . . . . . . . 6026 1 537 . 1 1 66 66 LYS CG C 13 24.96 . . 1 . . . . . . . . 6026 1 538 . 1 1 66 66 LYS CD C 13 28.79 . . 1 . . . . . . . . 6026 1 539 . 1 1 66 66 LYS CE C 13 41.22 . . 1 . . . . . . . . 6026 1 540 . 1 1 67 67 LEU HA H 1 4.071 . . 1 . . . . . . . . 6026 1 541 . 1 1 67 67 LEU HB2 H 1 1.396 . . 2 . . . . . . . . 6026 1 542 . 1 1 67 67 LEU HB3 H 1 1.314 . . 2 . . . . . . . . 6026 1 543 . 1 1 67 67 LEU HG H 1 1.828 . . 1 . . . . . . . . 6026 1 544 . 1 1 67 67 LEU HD11 H 1 0.520 . . 2 . . . . . . . . 6026 1 545 . 1 1 67 67 LEU HD12 H 1 0.520 . . 2 . . . . . . . . 6026 1 546 . 1 1 67 67 LEU HD13 H 1 0.520 . . 2 . . . . . . . . 6026 1 547 . 1 1 67 67 LEU HD21 H 1 -0.032 . . 2 . . . . . . . . 6026 1 548 . 1 1 67 67 LEU HD22 H 1 -0.032 . . 2 . . . . . . . . 6026 1 549 . 1 1 67 67 LEU HD23 H 1 -0.032 . . 2 . . . . . . . . 6026 1 550 . 1 1 67 67 LEU CA C 13 54.58 . . 1 . . . . . . . . 6026 1 551 . 1 1 67 67 LEU CB C 13 41.50 . . 1 . . . . . . . . 6026 1 552 . 1 1 67 67 LEU CG C 13 25.06 . . 1 . . . . . . . . 6026 1 553 . 1 1 67 67 LEU CD1 C 13 22.03 . . 2 . . . . . . . . 6026 1 554 . 1 1 67 67 LEU CD2 C 13 25.19 . . 2 . . . . . . . . 6026 1 555 . 1 1 68 68 ASP HA H 1 4.330 . . 1 . . . . . . . . 6026 1 556 . 1 1 68 68 ASP HB2 H 1 2.691 . . 2 . . . . . . . . 6026 1 557 . 1 1 68 68 ASP HB3 H 1 2.594 . . 2 . . . . . . . . 6026 1 558 . 1 1 68 68 ASP CA C 13 54.64 . . 1 . . . . . . . . 6026 1 559 . 1 1 68 68 ASP CB C 13 40.85 . . 1 . . . . . . . . 6026 1 560 . 1 1 69 69 ALA HA H 1 3.999 . . 1 . . . . . . . . 6026 1 561 . 1 1 69 69 ALA HB1 H 1 1.308 . . 1 . . . . . . . . 6026 1 562 . 1 1 69 69 ALA HB2 H 1 1.308 . . 1 . . . . . . . . 6026 1 563 . 1 1 69 69 ALA HB3 H 1 1.308 . . 1 . . . . . . . . 6026 1 564 . 1 1 69 69 ALA CA C 13 52.57 . . 1 . . . . . . . . 6026 1 565 . 1 1 69 69 ALA CB C 13 18.79 . . 1 . . . . . . . . 6026 1 566 . 1 1 70 70 ILE HA H 1 4.633 . . 1 . . . . . . . . 6026 1 567 . 1 1 70 70 ILE HB H 1 1.490 . . 1 . . . . . . . . 6026 1 568 . 1 1 70 70 ILE HG12 H 1 1.319 . . 2 . . . . . . . . 6026 1 569 . 1 1 70 70 ILE HG13 H 1 1.069 . . 2 . . . . . . . . 6026 1 570 . 1 1 70 70 ILE HG21 H 1 0.877 . . 1 . . . . . . . . 6026 1 571 . 1 1 70 70 ILE HG22 H 1 0.877 . . 1 . . . . . . . . 6026 1 572 . 1 1 70 70 ILE HG23 H 1 0.877 . . 1 . . . . . . . . 6026 1 573 . 1 1 70 70 ILE HD11 H 1 0.725 . . 1 . . . . . . . . 6026 1 574 . 1 1 70 70 ILE HD12 H 1 0.725 . . 1 . . . . . . . . 6026 1 575 . 1 1 70 70 ILE HD13 H 1 0.725 . . 1 . . . . . . . . 6026 1 576 . 1 1 70 70 ILE CA C 13 61.28 . . 1 . . . . . . . . 6026 1 577 . 1 1 70 70 ILE CB C 13 40.22 . . 1 . . . . . . . . 6026 1 578 . 1 1 70 70 ILE CG1 C 13 28.24 . . 1 . . . . . . . . 6026 1 579 . 1 1 70 70 ILE CG2 C 13 17.94 . . 1 . . . . . . . . 6026 1 580 . 1 1 70 70 ILE CD1 C 13 14.53 . . 1 . . . . . . . . 6026 1 581 . 1 1 71 71 THR HA H 1 4.515 . . 1 . . . . . . . . 6026 1 582 . 1 1 71 71 THR HB H 1 4.714 . . 1 . . . . . . . . 6026 1 583 . 1 1 71 71 THR HG21 H 1 1.421 . . 1 . . . . . . . . 6026 1 584 . 1 1 71 71 THR HG22 H 1 1.421 . . 1 . . . . . . . . 6026 1 585 . 1 1 71 71 THR HG23 H 1 1.421 . . 1 . . . . . . . . 6026 1 586 . 1 1 71 71 THR CA C 13 61.06 . . 1 . . . . . . . . 6026 1 587 . 1 1 71 71 THR CB C 13 72.17 . . 1 . . . . . . . . 6026 1 588 . 1 1 71 71 THR CG2 C 13 21.76 . . 1 . . . . . . . . 6026 1 589 . 1 1 72 72 ASP HA H 1 4.315 . . 1 . . . . . . . . 6026 1 590 . 1 1 72 72 ASP HB2 H 1 2.800 . . 2 . . . . . . . . 6026 1 591 . 1 1 72 72 ASP HB3 H 1 2.533 . . 2 . . . . . . . . 6026 1 592 . 1 1 72 72 ASP CA C 13 57.81 . . 1 . . . . . . . . 6026 1 593 . 1 1 72 72 ASP CB C 13 40.25 . . 1 . . . . . . . . 6026 1 594 . 1 1 72 72 ASP CG C 13 180.2 . . 5 . . . . . . . . 6026 1 595 . 1 1 73 73 GLU HA H 1 4.055 . . 1 . . . . . . . . 6026 1 596 . 1 1 73 73 GLU HB2 H 1 2.058 . . 2 . . . . . . . . 6026 1 597 . 1 1 73 73 GLU HB3 H 1 1.981 . . 2 . . . . . . . . 6026 1 598 . 1 1 73 73 GLU HG2 H 1 2.556 . . 2 . . . . . . . . 6026 1 599 . 1 1 73 73 GLU HG3 H 1 2.346 . . 2 . . . . . . . . 6026 1 600 . 1 1 73 73 GLU CA C 13 60.60 . . 1 . . . . . . . . 6026 1 601 . 1 1 73 73 GLU CB C 13 29.33 . . 1 . . . . . . . . 6026 1 602 . 1 1 73 73 GLU CG C 13 37.61 . . 1 . . . . . . . . 6026 1 603 . 1 1 73 73 GLU CD C 13 184.7 . . 1 . . . . . . . . 6026 1 604 . 1 1 74 74 GLU CB C 13 28.86 . . 1 . . . . . . . . 6026 1 605 . 1 1 74 74 GLU CG C 13 36.14 . . 1 . . . . . . . . 6026 1 606 . 1 1 74 74 GLU CD C 13 180.8 . . 1 . . . . . . . . 6026 1 607 . 1 1 75 75 ASN HA H 1 4.358 . . 1 . . . . . . . . 6026 1 608 . 1 1 75 75 ASN HB2 H 1 2.994 . . 2 . . . . . . . . 6026 1 609 . 1 1 75 75 ASN HB3 H 1 2.727 . . 2 . . . . . . . . 6026 1 610 . 1 1 75 75 ASN CA C 13 57.07 . . 1 . . . . . . . . 6026 1 611 . 1 1 75 75 ASN CB C 13 39.04 . . 1 . . . . . . . . 6026 1 612 . 1 1 75 75 ASN CG C 13 176.0 . . 1 . . . . . . . . 6026 1 613 . 1 1 76 76 ASP CB C 13 40.31 . . 1 . . . . . . . . 6026 1 614 . 1 1 76 76 ASP CG C 13 179.1 . . 5 . . . . . . . . 6026 1 615 . 1 1 77 77 MET HA H 1 4.554 . . 1 . . . . . . . . 6026 1 616 . 1 1 77 77 MET HB2 H 1 2.137 . . 2 . . . . . . . . 6026 1 617 . 1 1 77 77 MET HB3 H 1 2.031 . . 2 . . . . . . . . 6026 1 618 . 1 1 77 77 MET CA C 13 55.78 . . 1 . . . . . . . . 6026 1 619 . 1 1 77 77 MET CB C 13 34.49 . . 1 . . . . . . . . 6026 1 620 . 1 1 77 77 MET CG C 13 33.17 . . 1 . . . . . . . . 6026 1 621 . 1 1 78 78 LEU HA H 1 3.834 . . 1 . . . . . . . . 6026 1 622 . 1 1 78 78 LEU HB2 H 1 1.856 . . 2 . . . . . . . . 6026 1 623 . 1 1 78 78 LEU HB3 H 1 1.654 . . 2 . . . . . . . . 6026 1 624 . 1 1 78 78 LEU CA C 13 57.81 . . 1 . . . . . . . . 6026 1 625 . 1 1 78 78 LEU CB C 13 41.43 . . 1 . . . . . . . . 6026 1 626 . 1 1 80 80 LEU HA H 1 4.394 . . 1 . . . . . . . . 6026 1 627 . 1 1 80 80 LEU HB2 H 1 1.811 . . 2 . . . . . . . . 6026 1 628 . 1 1 80 80 LEU HB3 H 1 1.693 . . 2 . . . . . . . . 6026 1 629 . 1 1 80 80 LEU HG H 1 1.747 . . 1 . . . . . . . . 6026 1 630 . 1 1 80 80 LEU HD11 H 1 0.941 . . 2 . . . . . . . . 6026 1 631 . 1 1 80 80 LEU HD12 H 1 0.941 . . 2 . . . . . . . . 6026 1 632 . 1 1 80 80 LEU HD13 H 1 0.941 . . 2 . . . . . . . . 6026 1 633 . 1 1 80 80 LEU HD21 H 1 0.844 . . 2 . . . . . . . . 6026 1 634 . 1 1 80 80 LEU HD22 H 1 0.844 . . 2 . . . . . . . . 6026 1 635 . 1 1 80 80 LEU HD23 H 1 0.844 . . 2 . . . . . . . . 6026 1 636 . 1 1 80 80 LEU CA C 13 53.94 . . 1 . . . . . . . . 6026 1 637 . 1 1 80 80 LEU CB C 13 42.44 . . 1 . . . . . . . . 6026 1 638 . 1 1 80 80 LEU CG C 13 26.64 . . 1 . . . . . . . . 6026 1 639 . 1 1 80 80 LEU CD1 C 13 25.64 . . 2 . . . . . . . . 6026 1 640 . 1 1 80 80 LEU CD2 C 13 22.40 . . 2 . . . . . . . . 6026 1 641 . 1 1 81 81 ALA HA H 1 4.192 . . 1 . . . . . . . . 6026 1 642 . 1 1 81 81 ALA HB1 H 1 1.320 . . 1 . . . . . . . . 6026 1 643 . 1 1 81 81 ALA HB2 H 1 1.320 . . 1 . . . . . . . . 6026 1 644 . 1 1 81 81 ALA HB3 H 1 1.320 . . 1 . . . . . . . . 6026 1 645 . 1 1 81 81 ALA CA C 13 52.64 . . 1 . . . . . . . . 6026 1 646 . 1 1 81 81 ALA CB C 13 19.18 . . 1 . . . . . . . . 6026 1 647 . 1 1 82 82 TYR HA H 1 4.471 . . 1 . . . . . . . . 6026 1 648 . 1 1 82 82 TYR HB2 H 1 3.100 . . 2 . . . . . . . . 6026 1 649 . 1 1 82 82 TYR HB3 H 1 2.925 . . 2 . . . . . . . . 6026 1 650 . 1 1 82 82 TYR HD1 H 1 7.120 . . 1 . . . . . . . . 6026 1 651 . 1 1 82 82 TYR HD2 H 1 7.120 . . 1 . . . . . . . . 6026 1 652 . 1 1 82 82 TYR HE1 H 1 6.800 . . 1 . . . . . . . . 6026 1 653 . 1 1 82 82 TYR HE2 H 1 6.800 . . 1 . . . . . . . . 6026 1 654 . 1 1 82 82 TYR CA C 13 58.40 . . 1 . . . . . . . . 6026 1 655 . 1 1 82 82 TYR CB C 13 38.93 . . 1 . . . . . . . . 6026 1 656 . 1 1 82 82 TYR CG C 13 130.3 . . 1 . . . . . . . . 6026 1 657 . 1 1 82 82 TYR CD1 C 13 133.4 . . 1 . . . . . . . . 6026 1 658 . 1 1 82 82 TYR CD2 C 13 133.4 . . 1 . . . . . . . . 6026 1 659 . 1 1 82 82 TYR CE1 C 13 118.3 . . 1 . . . . . . . . 6026 1 660 . 1 1 82 82 TYR CE2 C 13 118.3 . . 1 . . . . . . . . 6026 1 661 . 1 1 82 82 TYR CZ C 13 157.5 . . 1 . . . . . . . . 6026 1 662 . 1 1 83 83 GLY HA2 H 1 3.712 . . 2 . . . . . . . . 6026 1 663 . 1 1 83 83 GLY HA3 H 1 3.554 . . 2 . . . . . . . . 6026 1 664 . 1 1 83 83 GLY C C 13 174.7 . . 1 . . . . . . . . 6026 1 665 . 1 1 83 83 GLY CA C 13 46.41 . . 1 . . . . . . . . 6026 1 666 . 1 1 84 84 LEU HA H 1 3.879 . . 1 . . . . . . . . 6026 1 667 . 1 1 84 84 LEU HB2 H 1 1.625 . . 2 . . . . . . . . 6026 1 668 . 1 1 84 84 LEU HB3 H 1 1.518 . . 2 . . . . . . . . 6026 1 669 . 1 1 84 84 LEU HG H 1 1.555 . . 1 . . . . . . . . 6026 1 670 . 1 1 84 84 LEU HD11 H 1 0.902 . . 2 . . . . . . . . 6026 1 671 . 1 1 84 84 LEU HD12 H 1 0.902 . . 2 . . . . . . . . 6026 1 672 . 1 1 84 84 LEU HD13 H 1 0.902 . . 2 . . . . . . . . 6026 1 673 . 1 1 84 84 LEU HD21 H 1 0.908 . . 2 . . . . . . . . 6026 1 674 . 1 1 84 84 LEU HD22 H 1 0.908 . . 2 . . . . . . . . 6026 1 675 . 1 1 84 84 LEU HD23 H 1 0.908 . . 2 . . . . . . . . 6026 1 676 . 1 1 84 84 LEU CA C 13 56.86 . . 1 . . . . . . . . 6026 1 677 . 1 1 84 84 LEU CB C 13 42.71 . . 1 . . . . . . . . 6026 1 678 . 1 1 84 84 LEU CG C 13 26.64 . . 1 . . . . . . . . 6026 1 679 . 1 1 84 84 LEU CD1 C 13 25.04 . . 2 . . . . . . . . 6026 1 680 . 1 1 84 84 LEU CD2 C 13 23.85 . . 2 . . . . . . . . 6026 1 681 . 1 1 85 85 THR HA H 1 4.974 . . 1 . . . . . . . . 6026 1 682 . 1 1 85 85 THR HB H 1 4.440 . . 1 . . . . . . . . 6026 1 683 . 1 1 85 85 THR HG21 H 1 1.288 . . 1 . . . . . . . . 6026 1 684 . 1 1 85 85 THR HG22 H 1 1.288 . . 1 . . . . . . . . 6026 1 685 . 1 1 85 85 THR HG23 H 1 1.288 . . 1 . . . . . . . . 6026 1 686 . 1 1 85 85 THR CA C 13 60.06 . . 1 . . . . . . . . 6026 1 687 . 1 1 85 85 THR CB C 13 74.54 . . 1 . . . . . . . . 6026 1 688 . 1 1 85 85 THR CG2 C 13 21.89 . . 1 . . . . . . . . 6026 1 689 . 1 1 86 86 ASP HA H 1 4.558 . . 1 . . . . . . . . 6026 1 690 . 1 1 86 86 ASP HB2 H 1 2.851 . . 1 . . . . . . . . 6026 1 691 . 1 1 86 86 ASP HB3 H 1 2.851 . . 1 . . . . . . . . 6026 1 692 . 1 1 86 86 ASP CA C 13 54.25 . . 1 . . . . . . . . 6026 1 693 . 1 1 86 86 ASP CB C 13 39.52 . . 1 . . . . . . . . 6026 1 694 . 1 1 86 86 ASP CG C 13 179.8 . . 5 . . . . . . . . 6026 1 695 . 1 1 88 88 SER HA H 1 5.480 . . 1 . . . . . . . . 6026 1 696 . 1 1 88 88 SER HB2 H 1 4.036 . . 2 . . . . . . . . 6026 1 697 . 1 1 88 88 SER HB3 H 1 3.946 . . 2 . . . . . . . . 6026 1 698 . 1 1 88 88 SER CA C 13 60.61 . . 1 . . . . . . . . 6026 1 699 . 1 1 88 88 SER CB C 13 65.40 . . 1 . . . . . . . . 6026 1 700 . 1 1 89 89 ARG HA H 1 4.875 . . 1 . . . . . . . . 6026 1 701 . 1 1 89 89 ARG HB2 H 1 2.028 . . 2 . . . . . . . . 6026 1 702 . 1 1 89 89 ARG HB3 H 1 1.751 . . 2 . . . . . . . . 6026 1 703 . 1 1 89 89 ARG CA C 13 52.83 . . 1 . . . . . . . . 6026 1 704 . 1 1 89 89 ARG CB C 13 34.08 . . 1 . . . . . . . . 6026 1 705 . 1 1 89 89 ARG CG C 13 32.32 . . 1 . . . . . . . . 6026 1 706 . 1 1 90 90 LEU HA H 1 4.58 . . 1 . . . . . . . . 6026 1 707 . 1 1 90 90 LEU C C 13 177.9 . . 1 . . . . . . . . 6026 1 708 . 1 1 90 90 LEU CA C 13 58.21 . . 1 . . . . . . . . 6026 1 709 . 1 1 90 90 LEU CB C 13 42.70 . . 1 . . . . . . . . 6026 1 710 . 1 1 90 90 LEU N N 15 116.7 . . 5 . . . . . . . . 6026 1 711 . 1 1 91 91 GLY HA2 H 1 4.53 . . 2 . . . . . . . . 6026 1 712 . 1 1 91 91 GLY HA3 H 1 4.06 . . 2 . . . . . . . . 6026 1 713 . 1 1 91 91 GLY C C 13 173.4 . . 1 . . . . . . . . 6026 1 714 . 1 1 91 91 GLY CA C 13 47.9 . . 1 . . . . . . . . 6026 1 715 . 1 1 91 91 GLY N N 15 116.4 . . 5 . . . . . . . . 6026 1 716 . 1 1 92 92 CYS N N 15 136.2 . . 1 . . . . . . . . 6026 1 717 . 1 1 93 93 GLN HA H 1 3.60 . . 1 . . . . . . . . 6026 1 718 . 1 1 93 93 GLN HB2 H 1 2.41 . . 2 . . . . . . . . 6026 1 719 . 1 1 93 93 GLN HB3 H 1 1.44 . . 2 . . . . . . . . 6026 1 720 . 1 1 93 93 GLN HG2 H 1 1.23 . . 1 . . . . . . . . 6026 1 721 . 1 1 93 93 GLN HG3 H 1 1.23 . . 1 . . . . . . . . 6026 1 722 . 1 1 93 93 GLN C C 13 175.2 . . 1 . . . . . . . . 6026 1 723 . 1 1 93 93 GLN CA C 13 53.7 . . 1 . . . . . . . . 6026 1 724 . 1 1 93 93 GLN CB C 13 30.1 . . 1 . . . . . . . . 6026 1 725 . 1 1 93 93 GLN CG C 13 38.6 . . 1 . . . . . . . . 6026 1 726 . 1 1 93 93 GLN CD C 13 179.4 . . 1 . . . . . . . . 6026 1 727 . 1 1 93 93 GLN NE2 N 15 155.0 . . 1 . . . . . . . . 6026 1 728 . 1 1 94 94 ILE HA H 1 4.252 . . 1 . . . . . . . . 6026 1 729 . 1 1 94 94 ILE HB H 1 2.346 . . 1 . . . . . . . . 6026 1 730 . 1 1 94 94 ILE HG12 H 1 1.957 . . 1 . . . . . . . . 6026 1 731 . 1 1 94 94 ILE HG13 H 1 0.963 . . 1 . . . . . . . . 6026 1 732 . 1 1 94 94 ILE HG21 H 1 0.780 . . 1 . . . . . . . . 6026 1 733 . 1 1 94 94 ILE HG22 H 1 0.780 . . 1 . . . . . . . . 6026 1 734 . 1 1 94 94 ILE HG23 H 1 0.780 . . 1 . . . . . . . . 6026 1 735 . 1 1 94 94 ILE HD11 H 1 0.559 . . 1 . . . . . . . . 6026 1 736 . 1 1 94 94 ILE HD12 H 1 0.559 . . 1 . . . . . . . . 6026 1 737 . 1 1 94 94 ILE HD13 H 1 0.559 . . 1 . . . . . . . . 6026 1 738 . 1 1 94 94 ILE CA C 13 57.86 . . 1 . . . . . . . . 6026 1 739 . 1 1 94 94 ILE CB C 13 36.96 . . 1 . . . . . . . . 6026 1 740 . 1 1 94 94 ILE CG1 C 13 25.62 . . 1 . . . . . . . . 6026 1 741 . 1 1 94 94 ILE CG2 C 13 18.04 . . 1 . . . . . . . . 6026 1 742 . 1 1 94 94 ILE CD1 C 13 9.23 . . 1 . . . . . . . . 6026 1 743 . 1 1 95 95 CYS HA H 1 4.995 . . 1 . . . . . . . . 6026 1 744 . 1 1 95 95 CYS HB2 H 1 2.704 . . 2 . . . . . . . . 6026 1 745 . 1 1 95 95 CYS HB3 H 1 2.395 . . 2 . . . . . . . . 6026 1 746 . 1 1 95 95 CYS CA C 13 57.26 . . 1 . . . . . . . . 6026 1 747 . 1 1 95 95 CYS CB C 13 29.23 . . 1 . . . . . . . . 6026 1 748 . 1 1 96 96 LEU HA H 1 4.740 . . 1 . . . . . . . . 6026 1 749 . 1 1 96 96 LEU HB2 H 1 2.063 . . 2 . . . . . . . . 6026 1 750 . 1 1 96 96 LEU HB3 H 1 1.101 . . 2 . . . . . . . . 6026 1 751 . 1 1 96 96 LEU HG H 1 1.870 . . 1 . . . . . . . . 6026 1 752 . 1 1 96 96 LEU HD11 H 1 0.764 . . 2 . . . . . . . . 6026 1 753 . 1 1 96 96 LEU HD12 H 1 0.764 . . 2 . . . . . . . . 6026 1 754 . 1 1 96 96 LEU HD13 H 1 0.764 . . 2 . . . . . . . . 6026 1 755 . 1 1 96 96 LEU HD21 H 1 0.705 . . 2 . . . . . . . . 6026 1 756 . 1 1 96 96 LEU HD22 H 1 0.705 . . 2 . . . . . . . . 6026 1 757 . 1 1 96 96 LEU HD23 H 1 0.705 . . 2 . . . . . . . . 6026 1 758 . 1 1 96 96 LEU CA C 13 55.60 . . 1 . . . . . . . . 6026 1 759 . 1 1 96 96 LEU CB C 13 42.34 . . 1 . . . . . . . . 6026 1 760 . 1 1 96 96 LEU CG C 13 27.08 . . 1 . . . . . . . . 6026 1 761 . 1 1 96 96 LEU CD1 C 13 24.82 . . 2 . . . . . . . . 6026 1 762 . 1 1 96 96 LEU CD2 C 13 25.12 . . 2 . . . . . . . . 6026 1 763 . 1 1 97 97 THR HA H 1 4.689 . . 1 . . . . . . . . 6026 1 764 . 1 1 97 97 THR HB H 1 4.587 . . 1 . . . . . . . . 6026 1 765 . 1 1 97 97 THR HG21 H 1 1.240 . . 1 . . . . . . . . 6026 1 766 . 1 1 97 97 THR HG22 H 1 1.240 . . 1 . . . . . . . . 6026 1 767 . 1 1 97 97 THR HG23 H 1 1.240 . . 1 . . . . . . . . 6026 1 768 . 1 1 97 97 THR CA C 13 59.36 . . 1 . . . . . . . . 6026 1 769 . 1 1 97 97 THR CB C 13 71.58 . . 1 . . . . . . . . 6026 1 770 . 1 1 97 97 THR CG2 C 13 21.67 . . 1 . . . . . . . . 6026 1 771 . 1 1 98 98 LYS HA H 1 3.923 . . 1 . . . . . . . . 6026 1 772 . 1 1 98 98 LYS HB2 H 1 1.901 . . 1 . . . . . . . . 6026 1 773 . 1 1 98 98 LYS HB3 H 1 1.901 . . 1 . . . . . . . . 6026 1 774 . 1 1 98 98 LYS HG2 H 1 1.540 . . 1 . . . . . . . . 6026 1 775 . 1 1 98 98 LYS HG3 H 1 1.540 . . 1 . . . . . . . . 6026 1 776 . 1 1 98 98 LYS HD2 H 1 1.741 . . 2 . . . . . . . . 6026 1 777 . 1 1 98 98 LYS HD3 H 1 1.682 . . 2 . . . . . . . . 6026 1 778 . 1 1 98 98 LYS CA C 13 59.48 . . 1 . . . . . . . . 6026 1 779 . 1 1 98 98 LYS CB C 13 31.99 . . 1 . . . . . . . . 6026 1 780 . 1 1 98 98 LYS CG C 13 25.45 . . 1 . . . . . . . . 6026 1 781 . 1 1 98 98 LYS CD C 13 29.30 . . 1 . . . . . . . . 6026 1 782 . 1 1 99 99 SER HA H 1 4.317 . . 1 . . . . . . . . 6026 1 783 . 1 1 99 99 SER HB2 H 1 3.930 . . 1 . . . . . . . . 6026 1 784 . 1 1 99 99 SER HB3 H 1 3.930 . . 1 . . . . . . . . 6026 1 785 . 1 1 99 99 SER CA C 13 60.26 . . 1 . . . . . . . . 6026 1 786 . 1 1 99 99 SER CB C 13 62.58 . . 1 . . . . . . . . 6026 1 787 . 1 1 100 100 MET HA H 1 4.163 . . 1 . . . . . . . . 6026 1 788 . 1 1 100 100 MET HB2 H 1 2.583 . . 2 . . . . . . . . 6026 1 789 . 1 1 100 100 MET HB3 H 1 2.036 . . 2 . . . . . . . . 6026 1 790 . 1 1 100 100 MET HG2 H 1 2.614 . . 2 . . . . . . . . 6026 1 791 . 1 1 100 100 MET HG3 H 1 2.531 . . 2 . . . . . . . . 6026 1 792 . 1 1 100 100 MET CA C 13 56.76 . . 1 . . . . . . . . 6026 1 793 . 1 1 100 100 MET CB C 13 32.35 . . 1 . . . . . . . . 6026 1 794 . 1 1 100 100 MET CG C 13 32.13 . . 1 . . . . . . . . 6026 1 795 . 1 1 101 101 ASP HA H 1 4.409 . . 1 . . . . . . . . 6026 1 796 . 1 1 101 101 ASP HB2 H 1 2.734 . . 1 . . . . . . . . 6026 1 797 . 1 1 101 101 ASP HB3 H 1 2.734 . . 1 . . . . . . . . 6026 1 798 . 1 1 101 101 ASP CA C 13 56.83 . . 1 . . . . . . . . 6026 1 799 . 1 1 101 101 ASP CB C 13 41.12 . . 1 . . . . . . . . 6026 1 800 . 1 1 102 102 ASN HA H 1 3.897 . . 1 . . . . . . . . 6026 1 801 . 1 1 102 102 ASN HB2 H 1 3.260 . . 2 . . . . . . . . 6026 1 802 . 1 1 102 102 ASN HB3 H 1 3.055 . . 2 . . . . . . . . 6026 1 803 . 1 1 102 102 ASN CA C 13 55.75 . . 1 . . . . . . . . 6026 1 804 . 1 1 102 102 ASN CB C 13 38.01 . . 1 . . . . . . . . 6026 1 805 . 1 1 102 102 ASN CG C 13 179.0 . . 1 . . . . . . . . 6026 1 806 . 1 1 103 103 MET HA H 1 4.710 . . 1 . . . . . . . . 6026 1 807 . 1 1 103 103 MET HB2 H 1 2.262 . . 1 . . . . . . . . 6026 1 808 . 1 1 103 103 MET HB3 H 1 2.262 . . 1 . . . . . . . . 6026 1 809 . 1 1 103 103 MET HG2 H 1 2.997 . . 2 . . . . . . . . 6026 1 810 . 1 1 103 103 MET HG3 H 1 2.268 . . 2 . . . . . . . . 6026 1 811 . 1 1 103 103 MET CA C 13 56.53 . . 1 . . . . . . . . 6026 1 812 . 1 1 103 103 MET CB C 13 31.46 . . 1 . . . . . . . . 6026 1 813 . 1 1 103 103 MET CG C 13 33.00 . . 1 . . . . . . . . 6026 1 814 . 1 1 104 104 THR HA H 1 5.449 . . 1 . . . . . . . . 6026 1 815 . 1 1 104 104 THR HB H 1 3.761 . . 1 . . . . . . . . 6026 1 816 . 1 1 104 104 THR HG21 H 1 0.993 . . 1 . . . . . . . . 6026 1 817 . 1 1 104 104 THR HG22 H 1 0.993 . . 1 . . . . . . . . 6026 1 818 . 1 1 104 104 THR HG23 H 1 0.993 . . 1 . . . . . . . . 6026 1 819 . 1 1 104 104 THR CA C 13 61.70 . . 1 . . . . . . . . 6026 1 820 . 1 1 104 104 THR CB C 13 70.50 . . 1 . . . . . . . . 6026 1 821 . 1 1 104 104 THR CG2 C 13 21.54 . . 1 . . . . . . . . 6026 1 822 . 1 1 105 105 VAL HA H 1 4.607 . . 1 . . . . . . . . 6026 1 823 . 1 1 105 105 VAL HB H 1 1.358 . . 1 . . . . . . . . 6026 1 824 . 1 1 105 105 VAL HG11 H 1 0.145 . . 2 . . . . . . . . 6026 1 825 . 1 1 105 105 VAL HG12 H 1 0.145 . . 2 . . . . . . . . 6026 1 826 . 1 1 105 105 VAL HG13 H 1 0.145 . . 2 . . . . . . . . 6026 1 827 . 1 1 105 105 VAL HG21 H 1 0.015 . . 2 . . . . . . . . 6026 1 828 . 1 1 105 105 VAL HG22 H 1 0.015 . . 2 . . . . . . . . 6026 1 829 . 1 1 105 105 VAL HG23 H 1 0.015 . . 2 . . . . . . . . 6026 1 830 . 1 1 105 105 VAL CA C 13 58.28 . . 1 . . . . . . . . 6026 1 831 . 1 1 105 105 VAL CB C 13 34.36 . . 1 . . . . . . . . 6026 1 832 . 1 1 105 105 VAL CG1 C 13 23.35 . . 2 . . . . . . . . 6026 1 833 . 1 1 105 105 VAL CG2 C 13 19.58 . . 2 . . . . . . . . 6026 1 834 . 1 1 106 106 ARG HA H 1 4.878 . . 1 . . . . . . . . 6026 1 835 . 1 1 106 106 ARG HB2 H 1 1.699 . . 2 . . . . . . . . 6026 1 836 . 1 1 106 106 ARG HB3 H 1 1.482 . . 2 . . . . . . . . 6026 1 837 . 1 1 106 106 ARG HG2 H 1 1.487 . . 2 . . . . . . . . 6026 1 838 . 1 1 106 106 ARG HG3 H 1 1.316 . . 2 . . . . . . . . 6026 1 839 . 1 1 106 106 ARG HD2 H 1 3.075 . . 1 . . . . . . . . 6026 1 840 . 1 1 106 106 ARG HD3 H 1 3.075 . . 1 . . . . . . . . 6026 1 841 . 1 1 106 106 ARG CA C 13 54.60 . . 1 . . . . . . . . 6026 1 842 . 1 1 106 106 ARG CB C 13 33.63 . . 1 . . . . . . . . 6026 1 843 . 1 1 106 106 ARG CG C 13 28.06 . . 1 . . . . . . . . 6026 1 844 . 1 1 106 106 ARG CD C 13 43.52 . . 1 . . . . . . . . 6026 1 845 . 1 1 107 107 VAL HA H 1 4.509 . . 1 . . . . . . . . 6026 1 846 . 1 1 107 107 VAL HB H 1 2.273 . . 1 . . . . . . . . 6026 1 847 . 1 1 107 107 VAL HG11 H 1 1.227 . . 2 . . . . . . . . 6026 1 848 . 1 1 107 107 VAL HG12 H 1 1.227 . . 2 . . . . . . . . 6026 1 849 . 1 1 107 107 VAL HG13 H 1 1.227 . . 2 . . . . . . . . 6026 1 850 . 1 1 107 107 VAL HG21 H 1 0.996 . . 2 . . . . . . . . 6026 1 851 . 1 1 107 107 VAL HG22 H 1 0.996 . . 2 . . . . . . . . 6026 1 852 . 1 1 107 107 VAL HG23 H 1 0.996 . . 2 . . . . . . . . 6026 1 853 . 1 1 107 107 VAL CA C 13 59.61 . . 1 . . . . . . . . 6026 1 854 . 1 1 107 107 VAL CB C 13 32.23 . . 1 . . . . . . . . 6026 1 855 . 1 1 107 107 VAL CG1 C 13 21.56 . . 2 . . . . . . . . 6026 1 856 . 1 1 107 107 VAL CG2 C 13 21.05 . . 2 . . . . . . . . 6026 1 857 . 1 1 108 108 PRO HA H 1 4.335 . . 1 . . . . . . . . 6026 1 858 . 1 1 108 108 PRO HB2 H 1 2.068 . . 2 . . . . . . . . 6026 1 859 . 1 1 108 108 PRO HB3 H 1 1.993 . . 2 . . . . . . . . 6026 1 860 . 1 1 108 108 PRO HG2 H 1 1.442 . . 2 . . . . . . . . 6026 1 861 . 1 1 108 108 PRO HG3 H 1 0.932 . . 2 . . . . . . . . 6026 1 862 . 1 1 108 108 PRO HD2 H 1 3.701 . . 1 . . . . . . . . 6026 1 863 . 1 1 108 108 PRO HD3 H 1 3.701 . . 1 . . . . . . . . 6026 1 864 . 1 1 108 108 PRO CA C 13 62.78 . . 1 . . . . . . . . 6026 1 865 . 1 1 108 108 PRO CB C 13 32.35 . . 1 . . . . . . . . 6026 1 866 . 1 1 108 108 PRO CG C 13 26.62 . . 1 . . . . . . . . 6026 1 867 . 1 1 108 108 PRO CD C 13 51.27 . . 1 . . . . . . . . 6026 1 868 . 1 1 109 109 GLU HA H 1 4.231 . . 1 . . . . . . . . 6026 1 869 . 1 1 109 109 GLU HB2 H 1 2.173 . . 2 . . . . . . . . 6026 1 870 . 1 1 109 109 GLU HB3 H 1 2.064 . . 2 . . . . . . . . 6026 1 871 . 1 1 109 109 GLU HG2 H 1 2.408 . . 1 . . . . . . . . 6026 1 872 . 1 1 109 109 GLU HG3 H 1 2.408 . . 1 . . . . . . . . 6026 1 873 . 1 1 109 109 GLU CA C 13 57.16 . . 1 . . . . . . . . 6026 1 874 . 1 1 109 109 GLU CB C 13 30.82 . . 1 . . . . . . . . 6026 1 875 . 1 1 109 109 GLU CG C 13 36.66 . . 1 . . . . . . . . 6026 1 876 . 1 1 109 109 GLU CD C 13 184.0 . . 1 . . . . . . . . 6026 1 877 . 1 1 110 110 THR HA H 1 4.407 . . 5 . . . . . . . . 6026 1 878 . 1 1 110 110 THR HB H 1 4.116 . . 5 . . . . . . . . 6026 1 879 . 1 1 110 110 THR HG21 H 1 1.139 . . 5 . . . . . . . . 6026 1 880 . 1 1 110 110 THR HG22 H 1 1.139 . . 5 . . . . . . . . 6026 1 881 . 1 1 110 110 THR HG23 H 1 1.139 . . 5 . . . . . . . . 6026 1 882 . 1 1 110 110 THR CA C 13 61.13 . . 5 . . . . . . . . 6026 1 883 . 1 1 110 110 THR CB C 13 70.34 . . 5 . . . . . . . . 6026 1 884 . 1 1 110 110 THR CG2 C 13 21.38 . . 5 . . . . . . . . 6026 1 885 . 1 1 111 111 VAL HA H 1 3.885 . . 1 . . . . . . . . 6026 1 886 . 1 1 111 111 VAL HB H 1 1.856 . . 1 . . . . . . . . 6026 1 887 . 1 1 111 111 VAL HG11 H 1 0.809 . . 2 . . . . . . . . 6026 1 888 . 1 1 111 111 VAL HG12 H 1 0.809 . . 2 . . . . . . . . 6026 1 889 . 1 1 111 111 VAL HG13 H 1 0.809 . . 2 . . . . . . . . 6026 1 890 . 1 1 111 111 VAL HG21 H 1 0.805 . . 2 . . . . . . . . 6026 1 891 . 1 1 111 111 VAL HG22 H 1 0.805 . . 2 . . . . . . . . 6026 1 892 . 1 1 111 111 VAL HG23 H 1 0.805 . . 2 . . . . . . . . 6026 1 893 . 1 1 111 111 VAL CA C 13 61.85 . . 1 . . . . . . . . 6026 1 894 . 1 1 111 111 VAL CB C 13 33.01 . . 1 . . . . . . . . 6026 1 895 . 1 1 111 111 VAL CG1 C 13 20.83 . . 2 . . . . . . . . 6026 1 896 . 1 1 111 111 VAL CG2 C 13 20.49 . . 2 . . . . . . . . 6026 1 897 . 1 1 112 112 ALA HA H 1 4.281 . . 1 . . . . . . . . 6026 1 898 . 1 1 112 112 ALA HB1 H 1 1.398 . . 1 . . . . . . . . 6026 1 899 . 1 1 112 112 ALA HB2 H 1 1.398 . . 1 . . . . . . . . 6026 1 900 . 1 1 112 112 ALA HB3 H 1 1.398 . . 1 . . . . . . . . 6026 1 901 . 1 1 112 112 ALA CA C 13 52.90 . . 1 . . . . . . . . 6026 1 902 . 1 1 112 112 ALA CB C 13 19.05 . . 1 . . . . . . . . 6026 1 903 . 1 1 113 113 ASP HA H 1 4.524 . . 1 . . . . . . . . 6026 1 904 . 1 1 113 113 ASP HB2 H 1 2.697 . . 2 . . . . . . . . 6026 1 905 . 1 1 113 113 ASP HB3 H 1 2.652 . . 2 . . . . . . . . 6026 1 906 . 1 1 113 113 ASP CA C 13 54.29 . . 1 . . . . . . . . 6026 1 907 . 1 1 113 113 ASP CB C 13 41.35 . . 1 . . . . . . . . 6026 1 908 . 1 1 114 114 ALA HA H 1 4.140 . . 1 . . . . . . . . 6026 1 909 . 1 1 114 114 ALA HB1 H 1 1.389 . . 1 . . . . . . . . 6026 1 910 . 1 1 114 114 ALA HB2 H 1 1.389 . . 1 . . . . . . . . 6026 1 911 . 1 1 114 114 ALA HB3 H 1 1.389 . . 1 . . . . . . . . 6026 1 912 . 1 1 114 114 ALA CA C 13 54.18 . . 1 . . . . . . . . 6026 1 913 . 1 1 114 114 ALA CB C 13 20.04 . . 1 . . . . . . . . 6026 1 914 . 1 1 115 115 ARG HA H 1 4.262 . . 1 . . . . . . . . 6026 1 915 . 1 1 115 115 ARG HB2 H 1 1.877 . . 2 . . . . . . . . 6026 1 916 . 1 1 115 115 ARG HB3 H 1 1.833 . . 2 . . . . . . . . 6026 1 917 . 1 1 115 115 ARG HG2 H 1 1.662 . . 1 . . . . . . . . 6026 1 918 . 1 1 115 115 ARG HG3 H 1 1.662 . . 1 . . . . . . . . 6026 1 919 . 1 1 115 115 ARG HD2 H 1 3.206 . . 1 . . . . . . . . 6026 1 920 . 1 1 115 115 ARG HD3 H 1 3.206 . . 1 . . . . . . . . 6026 1 921 . 1 1 115 115 ARG HE H 1 4.565 . . 1 . . . . . . . . 6026 1 922 . 1 1 115 115 ARG CA C 13 56.54 . . 1 . . . . . . . . 6026 1 923 . 1 1 115 115 ARG CB C 13 30.54 . . 1 . . . . . . . . 6026 1 924 . 1 1 115 115 ARG CG C 13 27.08 . . 1 . . . . . . . . 6026 1 925 . 1 1 115 115 ARG CD C 13 43.38 . . 1 . . . . . . . . 6026 1 926 . 1 1 116 116 GLN HA H 1 4.349 . . 1 . . . . . . . . 6026 1 927 . 1 1 116 116 GLN HB2 H 1 2.143 . . 2 . . . . . . . . 6026 1 928 . 1 1 116 116 GLN HB3 H 1 2.011 . . 2 . . . . . . . . 6026 1 929 . 1 1 116 116 GLN HG2 H 1 2.389 . . 1 . . . . . . . . 6026 1 930 . 1 1 116 116 GLN HG3 H 1 2.389 . . 1 . . . . . . . . 6026 1 931 . 1 1 116 116 GLN CA C 13 55.94 . . 1 . . . . . . . . 6026 1 932 . 1 1 116 116 GLN CB C 13 29.52 . . 1 . . . . . . . . 6026 1 933 . 1 1 116 116 GLN CG C 13 33.87 . . 1 . . . . . . . . 6026 1 934 . 1 1 116 116 GLN CD C 13 180.5 . . 1 . . . . . . . . 6026 1 935 . 1 1 117 117 SER HA H 1 4.046 . . 5 . . . . . . . . 6026 1 936 . 1 1 117 117 SER HB2 H 1 3.952 . . 5 . . . . . . . . 6026 1 937 . 1 1 117 117 SER HB3 H 1 3.952 . . 5 . . . . . . . . 6026 1 938 . 1 1 117 117 SER CA C 13 57.80 . . 5 . . . . . . . . 6026 1 939 . 1 1 117 117 SER CB C 13 64.35 . . 5 . . . . . . . . 6026 1 940 . 1 1 118 118 ILE HA H 1 4.198 . . 1 . . . . . . . . 6026 1 941 . 1 1 118 118 ILE HB H 1 1.876 . . 1 . . . . . . . . 6026 1 942 . 1 1 118 118 ILE HG12 H 1 1.452 . . 2 . . . . . . . . 6026 1 943 . 1 1 118 118 ILE HG13 H 1 1.174 . . 2 . . . . . . . . 6026 1 944 . 1 1 118 118 ILE HG21 H 1 0.902 . . 1 . . . . . . . . 6026 1 945 . 1 1 118 118 ILE HG22 H 1 0.902 . . 1 . . . . . . . . 6026 1 946 . 1 1 118 118 ILE HG23 H 1 0.902 . . 1 . . . . . . . . 6026 1 947 . 1 1 118 118 ILE HD11 H 1 0.861 . . 1 . . . . . . . . 6026 1 948 . 1 1 118 118 ILE HD12 H 1 0.861 . . 1 . . . . . . . . 6026 1 949 . 1 1 118 118 ILE HD13 H 1 0.861 . . 1 . . . . . . . . 6026 1 950 . 1 1 118 118 ILE CA C 13 61.26 . . 1 . . . . . . . . 6026 1 951 . 1 1 118 118 ILE CB C 13 38.99 . . 1 . . . . . . . . 6026 1 952 . 1 1 118 118 ILE CG1 C 13 27.24 . . 1 . . . . . . . . 6026 1 953 . 1 1 118 118 ILE CG2 C 13 17.54 . . 1 . . . . . . . . 6026 1 954 . 1 1 118 118 ILE CD1 C 13 13.15 . . 1 . . . . . . . . 6026 1 955 . 1 1 119 119 ASP HA H 1 4.672 . . 1 . . . . . . . . 6026 1 956 . 1 1 119 119 ASP HB2 H 1 2.735 . . 2 . . . . . . . . 6026 1 957 . 1 1 119 119 ASP HB3 H 1 2.600 . . 2 . . . . . . . . 6026 1 958 . 1 1 119 119 ASP CA C 13 54.19 . . 1 . . . . . . . . 6026 1 959 . 1 1 119 119 ASP CB C 13 41.18 . . 1 . . . . . . . . 6026 1 960 . 1 1 120 120 VAL HA H 1 4.118 . . 1 . . . . . . . . 6026 1 961 . 1 1 120 120 VAL HB H 1 2.179 . . 1 . . . . . . . . 6026 1 962 . 1 1 120 120 VAL HG11 H 1 0.962 . . 1 . . . . . . . . 6026 1 963 . 1 1 120 120 VAL HG12 H 1 0.962 . . 1 . . . . . . . . 6026 1 964 . 1 1 120 120 VAL HG13 H 1 0.962 . . 1 . . . . . . . . 6026 1 965 . 1 1 120 120 VAL HG21 H 1 0.962 . . 1 . . . . . . . . 6026 1 966 . 1 1 120 120 VAL HG22 H 1 0.962 . . 1 . . . . . . . . 6026 1 967 . 1 1 120 120 VAL HG23 H 1 0.962 . . 1 . . . . . . . . 6026 1 968 . 1 1 120 120 VAL CA C 13 62.70 . . 1 . . . . . . . . 6026 1 969 . 1 1 120 120 VAL CB C 13 32.34 . . 1 . . . . . . . . 6026 1 970 . 1 1 120 120 VAL CG1 C 13 21.14 . . 2 . . . . . . . . 6026 1 971 . 1 1 120 120 VAL CG2 C 13 20.18 . . 2 . . . . . . . . 6026 1 972 . 1 1 121 121 GLY HA2 H 1 3.960 . . 1 . . . . . . . . 6026 1 973 . 1 1 121 121 GLY HA3 H 1 3.960 . . 1 . . . . . . . . 6026 1 974 . 1 1 121 121 GLY C C 13 177.5 . . 1 . . . . . . . . 6026 1 975 . 1 1 121 121 GLY CA C 13 45.43 . . 1 . . . . . . . . 6026 1 976 . 1 1 122 122 LYS HA H 1 4.457 . . 1 . . . . . . . . 6026 1 977 . 1 1 122 122 LYS HB2 H 1 1.905 . . 2 . . . . . . . . 6026 1 978 . 1 1 122 122 LYS HB3 H 1 1.799 . . 2 . . . . . . . . 6026 1 979 . 1 1 122 122 LYS HG2 H 1 1.456 . . 2 . . . . . . . . 6026 1 980 . 1 1 122 122 LYS HG3 H 1 1.429 . . 2 . . . . . . . . 6026 1 981 . 1 1 122 122 LYS HD2 H 1 1.697 . . 1 . . . . . . . . 6026 1 982 . 1 1 122 122 LYS HD3 H 1 1.697 . . 1 . . . . . . . . 6026 1 983 . 1 1 122 122 LYS HE2 H 1 3.006 . . 1 . . . . . . . . 6026 1 984 . 1 1 122 122 LYS HE3 H 1 3.006 . . 1 . . . . . . . . 6026 1 985 . 1 1 122 122 LYS CA C 13 56.27 . . 1 . . . . . . . . 6026 1 986 . 1 1 122 122 LYS CB C 13 33.32 . . 1 . . . . . . . . 6026 1 987 . 1 1 122 122 LYS CG C 13 24.73 . . 1 . . . . . . . . 6026 1 988 . 1 1 122 122 LYS CD C 13 29.17 . . 1 . . . . . . . . 6026 1 989 . 1 1 122 122 LYS CE C 13 42.14 . . 1 . . . . . . . . 6026 1 990 . 1 1 123 123 THR HA H 1 4.441 . . 5 . . . . . . . . 6026 1 991 . 1 1 123 123 THR HB H 1 4.331 . . 5 . . . . . . . . 6026 1 992 . 1 1 123 123 THR HG21 H 1 1.221 . . 5 . . . . . . . . 6026 1 993 . 1 1 123 123 THR HG22 H 1 1.221 . . 5 . . . . . . . . 6026 1 994 . 1 1 123 123 THR HG23 H 1 1.221 . . 5 . . . . . . . . 6026 1 995 . 1 1 123 123 THR CA C 13 61.71 . . 5 . . . . . . . . 6026 1 996 . 1 1 123 123 THR CB C 13 69.99 . . 5 . . . . . . . . 6026 1 997 . 1 1 123 123 THR CG2 C 13 21.55 . . 5 . . . . . . . . 6026 1 998 . 1 1 124 124 SER HA H 1 4.287 . . 1 . . . . . . . . 6026 1 999 . 1 1 124 124 SER HB2 H 1 3.872 . . 1 . . . . . . . . 6026 1 1000 . 1 1 124 124 SER HB3 H 1 3.872 . . 1 . . . . . . . . 6026 1 1001 . 1 1 124 124 SER CA C 13 60.04 . . 1 . . . . . . . . 6026 1 1002 . 1 1 124 124 SER CB C 13 64.79 . . 1 . . . . . . . . 6026 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 935 6026 1 1 1 6026 1 2 937 6026 1 2 936 6026 1 2 3 6026 1 2 2 6026 1 3 938 6026 1 3 4 6026 1 4 939 6026 1 4 5 6026 1 5 694 6026 1 5 319 6026 1 6 614 6026 1 6 594 6026 1 7 390 6026 1 7 357 6026 1 8 393 6026 1 8 392 6026 1 8 391 6026 1 8 360 6026 1 8 359 6026 1 8 358 6026 1 9 394 6026 1 9 361 6026 1 10 395 6026 1 10 362 6026 1 11 396 6026 1 11 363 6026 1 12 990 6026 1 12 877 6026 1 13 991 6026 1 13 878 6026 1 14 994 6026 1 14 993 6026 1 14 992 6026 1 14 881 6026 1 14 880 6026 1 14 879 6026 1 15 995 6026 1 15 882 6026 1 16 996 6026 1 16 883 6026 1 17 997 6026 1 17 884 6026 1 18 710 6026 1 18 715 6026 1 18 356 6026 1 19 398 6026 1 19 365 6026 1 stop_ save_