data_11249 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11249 _Entry.Title ; Assignment of holo form GrxS14 from Populus trichocarpa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-28 _Entry.Accession_date 2010-07-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lei Wang . . . 11249 2 Bin Xia . . . 11249 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11249 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 409 11249 '15N chemical shifts' 97 11249 '1H chemical shifts' 690 11249 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-06-02 2010-07-28 update BMRB 'update entry citation' 11249 1 . . 2010-11-29 2010-07-28 original author 'original release' 11249 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11071 'Assignment of Apo-form GrxS14 from Populus trichocarpa' 11249 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11249 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21086077 _Citation.Full_citation . _Citation.Title '1H, 13C, and 15N resonance assignments of reduced GrxS14 from Populus tremula tremuloides.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 5 _Citation.Journal_issue 1 _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 121 _Citation.Page_last 124 _Citation.Year 2011 _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 Lei Wang . . . 11249 1 2 Xiaobai Ren . . . 11249 1 3 Yifei Li . . . 11249 1 4 Nicolas Rouhier . . . 11249 1 5 Jean-Pierre Jacquot . . . 11249 1 6 Changwen Jin . . . 11249 1 7 Bin Xia . . . 11249 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Glutaredoxin 11249 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11249 _Assembly.ID 1 _Assembly.Name 'holo GrxS14' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass 24000 _Assembly.Enzyme_commission_number . _Assembly.Details ; holo GrxS14 contains two molecular apo GrxS14 and glutathione, and assembles a [2Fe-2S] cluster. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'apo GrxS14 no.1' 1 $GrxS14 A . yes native no no . . . 11249 1 2 'apo GrxS14 no.2' 1 $GrxS14 B . yes native no no . . . 11249 1 3 'glutathione no.1' 2 $GSH C . no native no no . . . 11249 1 4 'glutathione no.2' 2 $GSH D . no native no no . . . 11249 1 5 '[2Fe-2S] cluster' 3 $FES E . no native no no . . . 11249 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 coordination single . 1 'apo GrxS14 no.1' 1 CYS 33 33 SG . 5 '[2Fe-2S] cluster' 3 FES 1 1 FE1 . 'apo GrxS14 1' 33 CYS SG . '[2Fe-2S] cluster' . . FE1 11249 1 2 coordination single . 3 'glutathione no.1' 2 GSH 1 1 SG2 . 5 '[2Fe-2S] cluster' 3 FES 1 1 FE1 . glutathione1 . . SG . '[2Fe-2S] cluster' . . FE1 11249 1 3 coordination single . 2 'apo GrxS14 no.2' 1 CYS 33 33 SG . 5 '[2Fe-2S] cluster' 3 FES 1 1 FE2 . 'apo GrxS14 2' 33 CYS SG . '[2Fe-2S] cluster' . . FE2 11249 1 4 coordination single . 4 'glutathione no.2' 2 GSH 1 1 SG2 . 5 '[2Fe-2S] cluster' 3 FES 1 1 FE2 . glutathione2 . . SG . '[2Fe-2S] cluster' . . FE2 11249 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 2 1 CYS 33 33 HG . 33 CYS HG 11249 1 . . 4 2 GSH 1 1 HSG . . . HG 11249 1 . . 1 1 CYS 33 33 HG . 33 CYS HG 11249 1 . . 3 2 GSH 1 1 HSG . . . HG 11249 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GrxS14 _Entity.Sf_category entity _Entity.Sf_framecode GrxS14 _Entity.Entry_ID 11249 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'apo GrxS14' _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 ; MALTPALKTTLDKVVTSHKV VLFMKGTKDFPQCGFSQTVV QILKSLNAPFESVNILENEL LRQGLKEYSSWPTFPQLYID GEFFGGCDITVEAYKSGELQ EQVEKAMCS ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12184.04 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 1 no PDB 2LKU . "Solution Structure Of Reduced Poplar Apo Grxs14" . . . . . 100.00 109 100.00 100.00 2.19e-73 . . . . 11249 1 2 no GB EEE98719 . "hypothetical protein POPTR_0014s13760g [Populus trichocarpa]" . . . . . 99.08 172 98.15 99.07 1.76e-71 . . . . 11249 1 3 no REF XP_002320404 . "hypothetical protein POPTR_0014s13760g [Populus trichocarpa]" . . . . . 99.08 172 98.15 99.07 1.76e-71 . . . . 11249 1 4 no REF XP_011033719 . "PREDICTED: monothiol glutaredoxin-S7, chloroplastic [Populus euphratica]" . . . . . 99.08 172 99.07 99.07 6.34e-72 . . . . 11249 1 5 no REF XP_011033720 . "PREDICTED: monothiol glutaredoxin-S7, chloroplastic [Populus euphratica]" . . . . . 99.08 172 99.07 99.07 6.34e-72 . . . . 11249 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 . MET . 11249 1 2 . ALA . 11249 1 3 . LEU . 11249 1 4 . THR . 11249 1 5 . PRO . 11249 1 6 . ALA . 11249 1 7 . LEU . 11249 1 8 . LYS . 11249 1 9 . THR . 11249 1 10 . THR . 11249 1 11 . LEU . 11249 1 12 . ASP . 11249 1 13 . LYS . 11249 1 14 . VAL . 11249 1 15 . VAL . 11249 1 16 . THR . 11249 1 17 . SER . 11249 1 18 . HIS . 11249 1 19 . LYS . 11249 1 20 . VAL . 11249 1 21 . VAL . 11249 1 22 . LEU . 11249 1 23 . PHE . 11249 1 24 . MET . 11249 1 25 . LYS . 11249 1 26 . GLY . 11249 1 27 . THR . 11249 1 28 . LYS . 11249 1 29 . ASP . 11249 1 30 . PHE . 11249 1 31 . PRO . 11249 1 32 . GLN . 11249 1 33 . CYS . 11249 1 34 . GLY . 11249 1 35 . PHE . 11249 1 36 . SER . 11249 1 37 . GLN . 11249 1 38 . THR . 11249 1 39 . VAL . 11249 1 40 . VAL . 11249 1 41 . GLN . 11249 1 42 . ILE . 11249 1 43 . LEU . 11249 1 44 . LYS . 11249 1 45 . SER . 11249 1 46 . LEU . 11249 1 47 . ASN . 11249 1 48 . ALA . 11249 1 49 . PRO . 11249 1 50 . PHE . 11249 1 51 . GLU . 11249 1 52 . SER . 11249 1 53 . VAL . 11249 1 54 . ASN . 11249 1 55 . ILE . 11249 1 56 . LEU . 11249 1 57 . GLU . 11249 1 58 . ASN . 11249 1 59 . GLU . 11249 1 60 . LEU . 11249 1 61 . LEU . 11249 1 62 . ARG . 11249 1 63 . GLN . 11249 1 64 . GLY . 11249 1 65 . LEU . 11249 1 66 . LYS . 11249 1 67 . GLU . 11249 1 68 . TYR . 11249 1 69 . SER . 11249 1 70 . SER . 11249 1 71 . TRP . 11249 1 72 . PRO . 11249 1 73 . THR . 11249 1 74 . PHE . 11249 1 75 . PRO . 11249 1 76 . GLN . 11249 1 77 . LEU . 11249 1 78 . TYR . 11249 1 79 . ILE . 11249 1 80 . ASP . 11249 1 81 . GLY . 11249 1 82 . GLU . 11249 1 83 . PHE . 11249 1 84 . PHE . 11249 1 85 . GLY . 11249 1 86 . GLY . 11249 1 87 . CYS . 11249 1 88 . ASP . 11249 1 89 . ILE . 11249 1 90 . THR . 11249 1 91 . VAL . 11249 1 92 . GLU . 11249 1 93 . ALA . 11249 1 94 . TYR . 11249 1 95 . LYS . 11249 1 96 . SER . 11249 1 97 . GLY . 11249 1 98 . GLU . 11249 1 99 . LEU . 11249 1 100 . GLN . 11249 1 101 . GLU . 11249 1 102 . GLN . 11249 1 103 . VAL . 11249 1 104 . GLU . 11249 1 105 . LYS . 11249 1 106 . ALA . 11249 1 107 . MET . 11249 1 108 . CYS . 11249 1 109 . SER . 11249 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 . MET 1 1 11249 1 . ALA 2 2 11249 1 . LEU 3 3 11249 1 . THR 4 4 11249 1 . PRO 5 5 11249 1 . ALA 6 6 11249 1 . LEU 7 7 11249 1 . LYS 8 8 11249 1 . THR 9 9 11249 1 . THR 10 10 11249 1 . LEU 11 11 11249 1 . ASP 12 12 11249 1 . LYS 13 13 11249 1 . VAL 14 14 11249 1 . VAL 15 15 11249 1 . THR 16 16 11249 1 . SER 17 17 11249 1 . HIS 18 18 11249 1 . LYS 19 19 11249 1 . VAL 20 20 11249 1 . VAL 21 21 11249 1 . LEU 22 22 11249 1 . PHE 23 23 11249 1 . MET 24 24 11249 1 . LYS 25 25 11249 1 . GLY 26 26 11249 1 . THR 27 27 11249 1 . LYS 28 28 11249 1 . ASP 29 29 11249 1 . PHE 30 30 11249 1 . PRO 31 31 11249 1 . GLN 32 32 11249 1 . CYS 33 33 11249 1 . GLY 34 34 11249 1 . PHE 35 35 11249 1 . SER 36 36 11249 1 . GLN 37 37 11249 1 . THR 38 38 11249 1 . VAL 39 39 11249 1 . VAL 40 40 11249 1 . GLN 41 41 11249 1 . ILE 42 42 11249 1 . LEU 43 43 11249 1 . LYS 44 44 11249 1 . SER 45 45 11249 1 . LEU 46 46 11249 1 . ASN 47 47 11249 1 . ALA 48 48 11249 1 . PRO 49 49 11249 1 . PHE 50 50 11249 1 . GLU 51 51 11249 1 . SER 52 52 11249 1 . VAL 53 53 11249 1 . ASN 54 54 11249 1 . ILE 55 55 11249 1 . LEU 56 56 11249 1 . GLU 57 57 11249 1 . ASN 58 58 11249 1 . GLU 59 59 11249 1 . LEU 60 60 11249 1 . LEU 61 61 11249 1 . ARG 62 62 11249 1 . GLN 63 63 11249 1 . GLY 64 64 11249 1 . LEU 65 65 11249 1 . LYS 66 66 11249 1 . GLU 67 67 11249 1 . TYR 68 68 11249 1 . SER 69 69 11249 1 . SER 70 70 11249 1 . TRP 71 71 11249 1 . PRO 72 72 11249 1 . THR 73 73 11249 1 . PHE 74 74 11249 1 . PRO 75 75 11249 1 . GLN 76 76 11249 1 . LEU 77 77 11249 1 . TYR 78 78 11249 1 . ILE 79 79 11249 1 . ASP 80 80 11249 1 . GLY 81 81 11249 1 . GLU 82 82 11249 1 . PHE 83 83 11249 1 . PHE 84 84 11249 1 . GLY 85 85 11249 1 . GLY 86 86 11249 1 . CYS 87 87 11249 1 . ASP 88 88 11249 1 . ILE 89 89 11249 1 . THR 90 90 11249 1 . VAL 91 91 11249 1 . GLU 92 92 11249 1 . ALA 93 93 11249 1 . TYR 94 94 11249 1 . LYS 95 95 11249 1 . SER 96 96 11249 1 . GLY 97 97 11249 1 . GLU 98 98 11249 1 . LEU 99 99 11249 1 . GLN 100 100 11249 1 . GLU 101 101 11249 1 . GLN 102 102 11249 1 . VAL 103 103 11249 1 . GLU 104 104 11249 1 . LYS 105 105 11249 1 . ALA 106 106 11249 1 . MET 107 107 11249 1 . CYS 108 108 11249 1 . SER 109 109 11249 1 stop_ save_ save_GSH _Entity.Sf_category entity _Entity.Sf_framecode GSH _Entity.Entry_ID 11249 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name GSH _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 GSH _Entity.Nonpolymer_comp_label $chem_comp_GSH _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 . GSH . 11249 2 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 11249 _Entity.ID 3 _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 3 _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 . 11249 3 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 11249 _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 $GrxS14 . 3694 organism . 'Populus trichocarpa' 'black cottonwood' . . Eukaryota Viridiplantae Populus trichocarpa . . . . . . . . . . . . . . . . . . . . . 11249 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 11249 _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 $GrxS14 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 469008 Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET3d . . . . . . 11249 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GSH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GSH _Chem_comp.Entry_ID 11249 _Chem_comp.ID GSH _Chem_comp.Provenance . _Chem_comp.Name GLUTATHIONE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GSH _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GSH _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 'C10 H17 N3 O6 S' _Chem_comp.Formula_weight 307.323 _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 1DUG _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 Tue Jun 9 14:23:24 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 11249 GSH C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11249 GSH InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1/f/h12-13,15,18H InChI InChI 1.02b 11249 GSH N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 11249 GSH N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O SMILES CACTVS 3.341 11249 GSH O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS SMILES ACDLabs 10.04 11249 GSH RWSXRVCMGQZWBV-VSCBVDDUDG InChIKey InChI 1.02b 11249 GSH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11249 GSH L-gamma-glutamyl-L-cysteinylglycine 'SYSTEMATIC NAME' ACDLabs 10.04 11249 GSH 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 C1 . C1 . . C . . N 0 . . . . . . . . . . 31.172 . 53.847 . 20.706 . 0.306 -0.374 6.000 . . 11249 GSH C2 . C2 . . C . . N 0 . . . . . . . . . . 37.346 . 57.714 . 23.017 . 0.569 0.323 -2.508 . . 11249 GSH C3 . C3 . . C . . N 0 . . . . . . . . . . 37.907 . 60.166 . 20.621 . 0.569 -0.456 -6.122 . . 11249 GSH CA1 . CA1 . . C . . S 0 . . . . . . . . . . 30.857 . 55.360 . 20.819 . 0.717 0.449 4.806 . . 11249 GSH CA2 . CA2 . . C . . R 0 . . . . . . . . . . 36.116 . 57.167 . 23.759 . -0.344 0.035 -1.344 . . 11249 GSH CA3 . CA3 . . C . . N 0 . . . . . . . . . . 38.183 . 58.698 . 20.898 . 1.144 0.153 -4.869 . . 11249 GSH CB1 . CB1 . . C . . N 0 . . . . . . . . . . 31.682 . 56.017 . 21.948 . 0.133 -0.169 3.534 . . 11249 GSH CB2 . CB2 . . C . . N 0 . . . . . . . . . . 36.612 . 56.159 . 24.826 . -1.724 0.638 -1.618 . . 11249 GSH CD1 . CD1 . . C . . N 0 . . . . . . . . . . 33.943 . 56.783 . 22.767 . -0.023 0.057 1.070 . . 11249 GSH CG1 . CG1 . . C . . N 0 . . . . . . . . . . 33.168 . 56.236 . 21.535 . 0.550 0.666 2.323 . . 11249 GSH H12 . H12 . . H . . N 0 . . . . . . . . . . 30.531 . 52.090 . 21.239 . -1.095 -0.618 7.418 . . 11249 GSH H32 . H32 . . H . . N 0 . . . . . . . . . . 36.864 . 61.674 . 21.138 . 0.849 -0.716 -8.094 . . 11249 GSH HA1 . HA1 . . H . . N 0 . . . . . . . . . . 31.143 . 55.815 . 19.842 . 0.342 1.466 4.920 . . 11249 GSH HA2 . HA2 . . H . . N 0 . . . . . . . . . . 35.543 . 57.989 . 24.248 . -0.437 -1.042 -1.214 . . 11249 GSH HA31 . HA31 . . H . . N 0 . . . . . . . . . . 39.199 . 58.530 . 21.324 . 1.237 1.231 -5.000 . . 11249 GSH HA32 . HA32 . . H . . N 0 . . . . . . . . . . 38.306 . 58.105 . 19.961 . 2.126 -0.275 -4.674 . . 11249 GSH HB12 . HB12 . . H . . N 0 . . . . . . . . . . 31.212 . 56.969 . 22.290 . 0.508 -1.186 3.420 . . 11249 GSH HB13 . HB13 . . H . . N 0 . . . . . . . . . . 31.607 . 55.433 . 22.895 . -0.953 -0.189 3.605 . . 11249 GSH HB22 . HB22 . . H . . N 0 . . . . . . . . . . 37.214 . 55.347 . 24.355 . -1.630 1.716 -1.749 . . 11249 GSH HB23 . HB23 . . H . . N 0 . . . . . . . . . . 37.396 . 56.618 . 25.471 . -2.139 0.197 -2.524 . . 11249 GSH HG12 . HG12 . . H . . N 0 . . . . . . . . . . 33.634 . 55.317 . 21.108 . 0.175 1.683 2.437 . . 11249 GSH HG13 . HG13 . . H . . N 0 . . . . . . . . . . 33.272 . 56.889 . 20.637 . 1.638 0.686 2.252 . . 11249 GSH HN11 . HN11 . . H . . N 0 . . . . . . . . . . 29.220 . 56.613 . 21.109 . 2.408 0.945 3.847 . . 11249 GSH HN12 . HN12 . . H . . N 0 . . . . . . . . . . 29.080 . 55.108 . 21.847 . 2.483 -0.482 4.606 . . 11249 GSH HN2 . HN2 . . H . . N 0 . . . . . . . . . . 35.562 . 55.782 . 22.121 . 0.755 1.431 -0.182 . . 11249 GSH HN3 . HN3 . . H . . N 0 . . . . . . . . . . 36.146 . 58.100 . 21.464 . -0.558 -0.636 -3.876 . . 11249 GSH HSG . HSG . . H . . N 0 . . . . . . . . . . 35.571 . 54.845 . 26.491 . -3.948 0.889 -0.651 . . 11249 GSH N1 . N1 . . N . . N 0 . . . . . . . . . . 29.428 . 55.618 . 21.035 . 2.182 0.475 4.710 . . 11249 GSH N2 . N2 . . N . . N 0 . . . . . . . . . . 35.249 . 56.484 . 22.793 . 0.214 0.628 -0.127 . . 11249 GSH N3 . N3 . . N . . N 0 . . . . . . . . . . 37.120 . 58.164 . 21.761 . 0.255 -0.126 -3.739 . . 11249 GSH O11 . O11 . . O . . N 0 . . . . . . . . . . 32.169 . 53.494 . 20.068 . 1.001 -1.291 6.369 . . 11249 GSH O12 . O12 . . O . . N 0 . . . . . . . . . . 30.338 . 53.018 . 21.309 . -0.831 -0.089 6.652 . . 11249 GSH O2 . O2 . . O . . N 0 . . . . . . . . . . 38.471 . 57.755 . 23.531 . 1.586 0.961 -2.336 . . 11249 GSH O31 . O31 . . O . . N 0 . . . . . . . . . . 38.580 . 60.693 . 19.719 . -0.474 -1.062 -6.075 . . 11249 GSH O32 . O32 . . O . . N 0 . . . . . . . . . . 37.037 . 60.756 . 21.312 . 1.217 -0.325 -7.290 . . 11249 GSH OE1 . OE1 . . O . . N 0 . . . . . . . . . . 33.375 . 57.449 . 23.647 . -0.700 -0.947 1.139 . . 11249 GSH SG2 . SG2 . . S . . N 0 . . . . . . . . . . 35.267 . 55.464 . 25.837 . -2.823 0.291 -0.218 . . 11249 GSH 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 N1 CA1 . . . . 11249 GSH 2 . SING N1 HN11 . . . . 11249 GSH 3 . SING N1 HN12 . . . . 11249 GSH 4 . SING CA1 C1 . . . . 11249 GSH 5 . SING CA1 CB1 . . . . 11249 GSH 6 . SING CA1 HA1 . . . . 11249 GSH 7 . DOUB C1 O11 . . . . 11249 GSH 8 . SING C1 O12 . . . . 11249 GSH 9 . SING O12 H12 . . . . 11249 GSH 10 . SING CB1 CG1 . . . . 11249 GSH 11 . SING CB1 HB12 . . . . 11249 GSH 12 . SING CB1 HB13 . . . . 11249 GSH 13 . SING CG1 CD1 . . . . 11249 GSH 14 . SING CG1 HG12 . . . . 11249 GSH 15 . SING CG1 HG13 . . . . 11249 GSH 16 . DOUB CD1 OE1 . . . . 11249 GSH 17 . SING CD1 N2 . . . . 11249 GSH 18 . SING N2 CA2 . . . . 11249 GSH 19 . SING N2 HN2 . . . . 11249 GSH 20 . SING CA2 C2 . . . . 11249 GSH 21 . SING CA2 CB2 . . . . 11249 GSH 22 . SING CA2 HA2 . . . . 11249 GSH 23 . DOUB C2 O2 . . . . 11249 GSH 24 . SING C2 N3 . . . . 11249 GSH 25 . SING CB2 SG2 . . . . 11249 GSH 26 . SING CB2 HB22 . . . . 11249 GSH 27 . SING CB2 HB23 . . . . 11249 GSH 28 . SING SG2 HSG . . . . 11249 GSH 29 . SING N3 CA3 . . . . 11249 GSH 30 . SING N3 HN3 . . . . 11249 GSH 31 . SING CA3 C3 . . . . 11249 GSH 32 . SING CA3 HA31 . . . . 11249 GSH 33 . SING CA3 HA32 . . . . 11249 GSH 34 . DOUB C3 O31 . . . . 11249 GSH 35 . SING C3 O32 . . . . 11249 GSH 36 . SING O32 H32 . . . . 11249 GSH stop_ save_ save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 11249 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 Tue Jun 9 14:05:32 2009 ; _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 11249 FES InChI=1/2Fe.2S/rFe2S2/c1-3-2-4-1 InChI InChI 1.02b 11249 FES NIXDOXVAJZFRNF-PFILUXNYAP InChIKey InChI 1.02b 11249 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 11249 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 11249 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 11249 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11249 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 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11249 FES di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 11249 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 . . . . . . . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 . . 11249 FES FE2 . FE2 . . FE . . N 0 . . . . . . . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 . . 11249 FES S1 . S1 . . S . . N 0 . . . . . . . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 . . 11249 FES S2 . S2 . . S . . N 0 . . . . . . . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 . . 11249 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 . . . . 11249 FES 2 . SING FE1 S2 . . . . 11249 FES 3 . SING FE2 S1 . . . . 11249 FES 4 . SING FE2 S2 . . . . 11249 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11249 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'holo GrxS14' '[U-13C; U-15N]' . . 1 $GrxS14 . . 1 . . mM . . . . 11249 1 2 glutathione 'natural abundance' . . 2 $GSH . . 20 . . mM . . . . 11249 1 3 TRIS 'natural abundance' . . . . . . 30 . . mM . . . . 11249 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 11249 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 11249 1 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 11249 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11249 _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 'ionic strength' 80 . mM 11249 1 pH 7.5 . pH 11249 1 pressure 1 . atm 11249 1 temperature 298 . K 11249 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11249 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11249 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11249 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11249 _Software.ID 2 _Software.Name NMRView _Software.Version 5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11249 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11249 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11249 _Software.ID 3 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11249 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11249 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11249 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11249 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11249 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11249 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11249 _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 spectrometer_1 Bruker Avance . 500 . . . 11249 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 11249 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 3 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11249 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11249 _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 11249 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 11249 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 11249 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11249 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCACB' 1 $sample_1 isotropic 11249 1 3 '3D HBHA(CO)NH' 1 $sample_1 isotropic 11249 1 7 '3D HCCH-COSY' 1 $sample_1 isotropic 11249 1 8 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11249 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 11249 1 2 $NMRView . . 11249 1 3 $xwinnmr . . 11249 1 4 $TOPSPIN . . 11249 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 MET HA H 1 3.757 . . 1 . . . . 1 M HA . 11249 1 2 . 1 1 1 1 MET HB2 H 1 2.532 . . 2 . . . . 1 M HB2 . 11249 1 3 . 1 1 2 2 ALA HA H 1 4.032 . . 1 . . . . 2 A HA . 11249 1 4 . 1 1 2 2 ALA HB1 H 1 1.457 . . 1 . . . . 2 A HB1 . 11249 1 5 . 1 1 2 2 ALA HB2 H 1 1.457 . . 1 . . . . 2 A HB1 . 11249 1 6 . 1 1 2 2 ALA HB3 H 1 1.457 . . 1 . . . . 2 A HB1 . 11249 1 7 . 1 1 2 2 ALA CA C 13 52.161 . . 1 . . . . 2 A CA . 11249 1 8 . 1 1 2 2 ALA CB C 13 20.075 . . 1 . . . . 2 A CB . 11249 1 9 . 1 1 3 3 LEU HA H 1 4.440 . . 1 . . . . 3 L HA . 11249 1 10 . 1 1 3 3 LEU HB2 H 1 1.543 . . 2 . . . . 3 L HB1 . 11249 1 11 . 1 1 3 3 LEU HB3 H 1 1.747 . . 2 . . . . 3 L HB2 . 11249 1 12 . 1 1 3 3 LEU HD11 H 1 0.948 . . 2 . . . . 3 L HD11 . 11249 1 13 . 1 1 3 3 LEU HD12 H 1 0.948 . . 2 . . . . 3 L HD11 . 11249 1 14 . 1 1 3 3 LEU HD13 H 1 0.948 . . 2 . . . . 3 L HD11 . 11249 1 15 . 1 1 3 3 LEU HD21 H 1 0.948 . . 2 . . . . 3 L HD21 . 11249 1 16 . 1 1 3 3 LEU HD22 H 1 0.948 . . 2 . . . . 3 L HD21 . 11249 1 17 . 1 1 3 3 LEU HD23 H 1 0.948 . . 2 . . . . 3 L HD21 . 11249 1 18 . 1 1 3 3 LEU HG H 1 0.955 . . 1 . . . . 3 L HG . 11249 1 19 . 1 1 3 3 LEU C C 13 175.225 . . 1 . . . . 3 L C . 11249 1 20 . 1 1 3 3 LEU CA C 13 54.910 . . 1 . . . . 3 L CA . 11249 1 21 . 1 1 3 3 LEU CB C 13 42.855 . . 1 . . . . 3 L CB . 11249 1 22 . 1 1 3 3 LEU CD1 C 13 25.008 . . 1 . . . . 3 L CD1 . 11249 1 23 . 1 1 3 3 LEU CD2 C 13 25.008 . . 1 . . . . 3 L CD2 . 11249 1 24 . 1 1 3 3 LEU CG C 13 27.035 . . 1 . . . . 3 L CG . 11249 1 25 . 1 1 4 4 THR H H 1 7.678 . . 1 . . . . 4 T HN . 11249 1 26 . 1 1 4 4 THR HA H 1 4.687 . . 1 . . . . 4 T HA . 11249 1 27 . 1 1 4 4 THR HB H 1 4.650 . . 1 . . . . 4 T HB . 11249 1 28 . 1 1 4 4 THR HG21 H 1 1.393 . . 1 . . . . 4 T HG21 . 11249 1 29 . 1 1 4 4 THR HG22 H 1 1.393 . . 1 . . . . 4 T HG21 . 11249 1 30 . 1 1 4 4 THR HG23 H 1 1.393 . . 1 . . . . 4 T HG21 . 11249 1 31 . 1 1 4 4 THR CA C 13 59.544 . . 1 . . . . 4 T CA . 11249 1 32 . 1 1 4 4 THR CB C 13 69.051 . . 1 . . . . 4 T CB . 11249 1 33 . 1 1 4 4 THR CG2 C 13 22.253 . . 1 . . . . 4 T CG2 . 11249 1 34 . 1 1 4 4 THR N N 15 117.422 . . 1 . . . . 4 T N . 11249 1 35 . 1 1 5 5 PRO HA H 1 4.290 . . 1 . . . . 5 P HA . 11249 1 36 . 1 1 5 5 PRO HB2 H 1 2.442 . . 2 . . . . 5 P HB1 . 11249 1 37 . 1 1 5 5 PRO HB3 H 1 1.986 . . 2 . . . . 5 P HB2 . 11249 1 38 . 1 1 5 5 PRO HD2 H 1 3.740 . . 2 . . . . 5 P HD1 . 11249 1 39 . 1 1 5 5 PRO HD3 H 1 4.013 . . 2 . . . . 5 P HD2 . 11249 1 40 . 1 1 5 5 PRO HG2 H 1 2.095 . . 2 . . . . 5 P HG1 . 11249 1 41 . 1 1 5 5 PRO HG3 H 1 2.219 . . 2 . . . . 5 P HG2 . 11249 1 42 . 1 1 5 5 PRO C C 13 172.565 . . 1 . . . . 5 P C . 11249 1 43 . 1 1 5 5 PRO CA C 13 65.803 . . 1 . . . . 5 P CA . 11249 1 44 . 1 1 5 5 PRO CB C 13 31.809 . . 1 . . . . 5 P CB . 11249 1 45 . 1 1 5 5 PRO CD C 13 50.492 . . 1 . . . . 5 P CD . 11249 1 46 . 1 1 5 5 PRO CG C 13 27.895 . . 1 . . . . 5 P CG . 11249 1 47 . 1 1 6 6 ALA H H 1 8.147 . . 1 . . . . 6 A HN . 11249 1 48 . 1 1 6 6 ALA HA H 1 4.146 . . 1 . . . . 6 A HA . 11249 1 49 . 1 1 6 6 ALA HB1 H 1 1.401 . . 1 . . . . 6 A HB1 . 11249 1 50 . 1 1 6 6 ALA HB2 H 1 1.401 . . 1 . . . . 6 A HB1 . 11249 1 51 . 1 1 6 6 ALA HB3 H 1 1.401 . . 1 . . . . 6 A HB1 . 11249 1 52 . 1 1 6 6 ALA C C 13 171.288 . . 1 . . . . 6 A C . 11249 1 53 . 1 1 6 6 ALA CA C 13 55.003 . . 1 . . . . 6 A CA . 11249 1 54 . 1 1 6 6 ALA CB C 13 18.707 . . 1 . . . . 6 A CB . 11249 1 55 . 1 1 6 6 ALA N N 15 118.240 . . 1 . . . . 6 A N . 11249 1 56 . 1 1 7 7 LEU H H 1 7.786 . . 1 . . . . 7 L HN . 11249 1 57 . 1 1 7 7 LEU HA H 1 4.169 . . 1 . . . . 7 L HA . 11249 1 58 . 1 1 7 7 LEU HB2 H 1 1.611 . . 2 . . . . 7 L HB1 . 11249 1 59 . 1 1 7 7 LEU HB3 H 1 1.766 . . 2 . . . . 7 L HB2 . 11249 1 60 . 1 1 7 7 LEU HD11 H 1 0.892 . . 2 . . . . 7 L HD11 . 11249 1 61 . 1 1 7 7 LEU HD12 H 1 0.892 . . 2 . . . . 7 L HD11 . 11249 1 62 . 1 1 7 7 LEU HD13 H 1 0.892 . . 2 . . . . 7 L HD11 . 11249 1 63 . 1 1 7 7 LEU HD21 H 1 0.892 . . 2 . . . . 7 L HD21 . 11249 1 64 . 1 1 7 7 LEU HD22 H 1 0.892 . . 2 . . . . 7 L HD21 . 11249 1 65 . 1 1 7 7 LEU HD23 H 1 0.892 . . 2 . . . . 7 L HD21 . 11249 1 66 . 1 1 7 7 LEU HG H 1 0.928 . . 1 . . . . 7 L HG . 11249 1 67 . 1 1 7 7 LEU C C 13 173.296 . . 1 . . . . 7 L C . 11249 1 68 . 1 1 7 7 LEU CA C 13 57.202 . . 1 . . . . 7 L CA . 11249 1 69 . 1 1 7 7 LEU CB C 13 41.555 . . 1 . . . . 7 L CB . 11249 1 70 . 1 1 7 7 LEU CD1 C 13 23.141 . . 1 . . . . 7 L CD1 . 11249 1 71 . 1 1 7 7 LEU CD2 C 13 23.141 . . 1 . . . . 7 L CD2 . 11249 1 72 . 1 1 7 7 LEU CG C 13 26.116 . . 1 . . . . 7 L CG . 11249 1 73 . 1 1 7 7 LEU N N 15 120.897 . . 1 . . . . 7 L N . 11249 1 74 . 1 1 8 8 LYS H H 1 8.556 . . 1 . . . . 8 K HN . 11249 1 75 . 1 1 8 8 LYS HA H 1 3.773 . . 1 . . . . 8 K HA . 11249 1 76 . 1 1 8 8 LYS HB2 H 1 2.112 . . 2 . . . . 8 K HB1 . 11249 1 77 . 1 1 8 8 LYS HB3 H 1 1.859 . . 2 . . . . 8 K HB2 . 11249 1 78 . 1 1 8 8 LYS HD2 H 1 1.800 . . 2 . . . . 8 K HD1 . 11249 1 79 . 1 1 8 8 LYS HD3 H 1 1.698 . . 2 . . . . 8 K HD2 . 11249 1 80 . 1 1 8 8 LYS HE2 H 1 2.854 . . 2 . . . . 8 K HE1 . 11249 1 81 . 1 1 8 8 LYS HE3 H 1 3.051 . . 2 . . . . 8 K HE2 . 11249 1 82 . 1 1 8 8 LYS HG2 H 1 1.491 . . 2 . . . . 8 K HG1 . 11249 1 83 . 1 1 8 8 LYS HG3 H 1 1.618 . . 2 . . . . 8 K HG2 . 11249 1 84 . 1 1 8 8 LYS C C 13 173.684 . . 1 . . . . 8 K C . 11249 1 85 . 1 1 8 8 LYS CA C 13 61.227 . . 1 . . . . 8 K CA . 11249 1 86 . 1 1 8 8 LYS CB C 13 32.560 . . 1 . . . . 8 K CB . 11249 1 87 . 1 1 8 8 LYS CD C 13 29.148 . . 1 . . . . 8 K CD . 11249 1 88 . 1 1 8 8 LYS CE C 13 42.434 . . 1 . . . . 8 K CE . 11249 1 89 . 1 1 8 8 LYS CG C 13 25.995 . . 1 . . . . 8 K CG . 11249 1 90 . 1 1 8 8 LYS N N 15 120.974 . . 1 . . . . 8 K N . 11249 1 91 . 1 1 9 9 THR H H 1 8.260 . . 1 . . . . 9 T HN . 11249 1 92 . 1 1 9 9 THR HA H 1 4.038 . . 1 . . . . 9 T HA . 11249 1 93 . 1 1 9 9 THR HB H 1 4.267 . . 1 . . . . 9 T HB . 11249 1 94 . 1 1 9 9 THR HG21 H 1 1.308 . . 1 . . . . 9 T HG21 . 11249 1 95 . 1 1 9 9 THR HG22 H 1 1.308 . . 1 . . . . 9 T HG21 . 11249 1 96 . 1 1 9 9 THR HG23 H 1 1.308 . . 1 . . . . 9 T HG21 . 11249 1 97 . 1 1 9 9 THR C C 13 174.678 . . 1 . . . . 9 T C . 11249 1 98 . 1 1 9 9 THR CA C 13 66.850 . . 1 . . . . 9 T CA . 11249 1 99 . 1 1 9 9 THR CB C 13 68.957 . . 1 . . . . 9 T CB . 11249 1 100 . 1 1 9 9 THR CG2 C 13 21.885 . . 1 . . . . 9 T CG2 . 11249 1 101 . 1 1 9 9 THR N N 15 114.002 . . 1 . . . . 9 T N . 11249 1 102 . 1 1 10 10 THR H H 1 7.840 . . 1 . . . . 10 T HN . 11249 1 103 . 1 1 10 10 THR HA H 1 3.867 . . 1 . . . . 10 T HA . 11249 1 104 . 1 1 10 10 THR HB H 1 4.364 . . 1 . . . . 10 T HB . 11249 1 105 . 1 1 10 10 THR HG21 H 1 1.152 . . 1 . . . . 10 T HG21 . 11249 1 106 . 1 1 10 10 THR HG22 H 1 1.152 . . 1 . . . . 10 T HG21 . 11249 1 107 . 1 1 10 10 THR HG23 H 1 1.152 . . 1 . . . . 10 T HG21 . 11249 1 108 . 1 1 10 10 THR C C 13 175.339 . . 1 . . . . 10 T C . 11249 1 109 . 1 1 10 10 THR CA C 13 67.257 . . 1 . . . . 10 T CA . 11249 1 110 . 1 1 10 10 THR CB C 13 68.875 . . 1 . . . . 10 T CB . 11249 1 111 . 1 1 10 10 THR CG2 C 13 21.241 . . 1 . . . . 10 T CG2 . 11249 1 112 . 1 1 10 10 THR N N 15 120.022 . . 1 . . . . 10 T N . 11249 1 113 . 1 1 11 11 LEU H H 1 8.337 . . 1 . . . . 11 L HN . 11249 1 114 . 1 1 11 11 LEU HA H 1 3.748 . . 1 . . . . 11 L HA . 11249 1 115 . 1 1 11 11 LEU HB2 H 1 0.095 . . 2 . . . . 11 L HB1 . 11249 1 116 . 1 1 11 11 LEU HB3 H 1 1.341 . . 2 . . . . 11 L HB2 . 11249 1 117 . 1 1 11 11 LEU HD11 H 1 0.417 . . 2 . . . . 11 L HD11 . 11249 1 118 . 1 1 11 11 LEU HD12 H 1 0.417 . . 2 . . . . 11 L HD11 . 11249 1 119 . 1 1 11 11 LEU HD13 H 1 0.417 . . 2 . . . . 11 L HD11 . 11249 1 120 . 1 1 11 11 LEU HD21 H 1 0.202 . . 2 . . . . 11 L HD21 . 11249 1 121 . 1 1 11 11 LEU HD22 H 1 0.202 . . 2 . . . . 11 L HD21 . 11249 1 122 . 1 1 11 11 LEU HD23 H 1 0.202 . . 2 . . . . 11 L HD21 . 11249 1 123 . 1 1 11 11 LEU HG H 1 1.452 . . 1 . . . . 11 L HG . 11249 1 124 . 1 1 11 11 LEU C C 13 173.754 . . 1 . . . . 11 L C . 11249 1 125 . 1 1 11 11 LEU CA C 13 58.561 . . 1 . . . . 11 L CA . 11249 1 126 . 1 1 11 11 LEU CB C 13 40.369 . . 1 . . . . 11 L CB . 11249 1 127 . 1 1 11 11 LEU CD1 C 13 22.329 . . 1 . . . . 11 L CD1 . 11249 1 128 . 1 1 11 11 LEU CD2 C 13 25.606 . . 1 . . . . 11 L CD2 . 11249 1 129 . 1 1 11 11 LEU CG C 13 26.362 . . 1 . . . . 11 L CG . 11249 1 130 . 1 1 11 11 LEU N N 15 122.972 . . 1 . . . . 11 L N . 11249 1 131 . 1 1 12 12 ASP H H 1 8.726 . . 1 . . . . 12 D HN . 11249 1 132 . 1 1 12 12 ASP HA H 1 4.405 . . 1 . . . . 12 D HA . 11249 1 133 . 1 1 12 12 ASP HB2 H 1 2.979 . . 2 . . . . 12 D HB1 . 11249 1 134 . 1 1 12 12 ASP HB3 H 1 2.722 . . 2 . . . . 12 D HB2 . 11249 1 135 . 1 1 12 12 ASP C C 13 172.300 . . 1 . . . . 12 D C . 11249 1 136 . 1 1 12 12 ASP CA C 13 57.249 . . 1 . . . . 12 D CA . 11249 1 137 . 1 1 12 12 ASP CB C 13 40.244 . . 1 . . . . 12 D CB . 11249 1 138 . 1 1 12 12 ASP N N 15 118.556 . . 1 . . . . 12 D N . 11249 1 139 . 1 1 13 13 LYS H H 1 7.737 . . 1 . . . . 13 K HN . 11249 1 140 . 1 1 13 13 LYS HA H 1 3.962 . . 1 . . . . 13 K HA . 11249 1 141 . 1 1 13 13 LYS HB2 H 1 1.992 . . 2 . . . . 13 K HB1 . 11249 1 142 . 1 1 13 13 LYS HB3 H 1 1.992 . . 2 . . . . 13 K HB2 . 11249 1 143 . 1 1 13 13 LYS HD2 H 1 1.665 . . 2 . . . . 13 K HD1 . 11249 1 144 . 1 1 13 13 LYS HD3 H 1 1.665 . . 2 . . . . 13 K HD2 . 11249 1 145 . 1 1 13 13 LYS HE2 H 1 2.945 . . 2 . . . . 13 K HE1 . 11249 1 146 . 1 1 13 13 LYS HE3 H 1 2.986 . . 2 . . . . 13 K HE2 . 11249 1 147 . 1 1 13 13 LYS HG2 H 1 1.410 . . 2 . . . . 13 K HG1 . 11249 1 148 . 1 1 13 13 LYS HG3 H 1 1.544 . . 2 . . . . 13 K HG2 . 11249 1 149 . 1 1 13 13 LYS C C 13 172.391 . . 1 . . . . 13 K C . 11249 1 150 . 1 1 13 13 LYS CA C 13 59.091 . . 1 . . . . 13 K CA . 11249 1 151 . 1 1 13 13 LYS CB C 13 31.882 . . 1 . . . . 13 K CB . 11249 1 152 . 1 1 13 13 LYS CD C 13 29.057 . . 1 . . . . 13 K CD . 11249 1 153 . 1 1 13 13 LYS CE C 13 42.104 . . 1 . . . . 13 K CE . 11249 1 154 . 1 1 13 13 LYS CG C 13 25.059 . . 1 . . . . 13 K CG . 11249 1 155 . 1 1 13 13 LYS N N 15 119.150 . . 1 . . . . 13 K N . 11249 1 156 . 1 1 14 14 VAL H H 1 8.240 . . 1 . . . . 14 V HN . 11249 1 157 . 1 1 14 14 VAL HA H 1 3.805 . . 1 . . . . 14 V HA . 11249 1 158 . 1 1 14 14 VAL HB H 1 2.260 . . 1 . . . . 14 V HB . 11249 1 159 . 1 1 14 14 VAL HG11 H 1 1.128 . . 2 . . . . 14 V HG11 . 11249 1 160 . 1 1 14 14 VAL HG12 H 1 1.128 . . 2 . . . . 14 V HG11 . 11249 1 161 . 1 1 14 14 VAL HG13 H 1 1.128 . . 2 . . . . 14 V HG11 . 11249 1 162 . 1 1 14 14 VAL HG21 H 1 1.005 . . 2 . . . . 14 V HG21 . 11249 1 163 . 1 1 14 14 VAL HG22 H 1 1.005 . . 2 . . . . 14 V HG21 . 11249 1 164 . 1 1 14 14 VAL HG23 H 1 1.005 . . 2 . . . . 14 V HG21 . 11249 1 165 . 1 1 14 14 VAL C C 13 171.979 . . 1 . . . . 14 V C . 11249 1 166 . 1 1 14 14 VAL CA C 13 67.295 . . 1 . . . . 14 V CA . 11249 1 167 . 1 1 14 14 VAL CB C 13 31.906 . . 1 . . . . 14 V CB . 11249 1 168 . 1 1 14 14 VAL CG1 C 13 22.429 . . 1 . . . . 14 V CG1 . 11249 1 169 . 1 1 14 14 VAL CG2 C 13 21.659 . . 1 . . . . 14 V CG2 . 11249 1 170 . 1 1 14 14 VAL N N 15 121.499 . . 1 . . . . 14 V N . 11249 1 171 . 1 1 15 15 VAL H H 1 8.412 . . 1 . . . . 15 V HN . 11249 1 172 . 1 1 15 15 VAL HA H 1 4.152 . . 1 . . . . 15 V HA . 11249 1 173 . 1 1 15 15 VAL HB H 1 2.201 . . 1 . . . . 15 V HB . 11249 1 174 . 1 1 15 15 VAL HG11 H 1 1.142 . . 2 . . . . 15 V HG11 . 11249 1 175 . 1 1 15 15 VAL HG12 H 1 1.142 . . 2 . . . . 15 V HG11 . 11249 1 176 . 1 1 15 15 VAL HG13 H 1 1.142 . . 2 . . . . 15 V HG11 . 11249 1 177 . 1 1 15 15 VAL HG21 H 1 0.585 . . 2 . . . . 15 V HG21 . 11249 1 178 . 1 1 15 15 VAL HG22 H 1 0.585 . . 2 . . . . 15 V HG21 . 11249 1 179 . 1 1 15 15 VAL HG23 H 1 0.585 . . 2 . . . . 15 V HG21 . 11249 1 180 . 1 1 15 15 VAL C C 13 175.104 . . 1 . . . . 15 V C . 11249 1 181 . 1 1 15 15 VAL CA C 13 65.226 . . 1 . . . . 15 V CA . 11249 1 182 . 1 1 15 15 VAL CB C 13 31.705 . . 1 . . . . 15 V CB . 11249 1 183 . 1 1 15 15 VAL CG1 C 13 19.175 . . 1 . . . . 15 V CG1 . 11249 1 184 . 1 1 15 15 VAL CG2 C 13 20.983 . . 1 . . . . 15 V CG2 . 11249 1 185 . 1 1 15 15 VAL N N 15 111.331 . . 1 . . . . 15 V N . 11249 1 186 . 1 1 16 16 THR H H 1 7.399 . . 1 . . . . 16 T HN . 11249 1 187 . 1 1 16 16 THR HA H 1 4.639 . . 1 . . . . 16 T HA . 11249 1 188 . 1 1 16 16 THR HB H 1 4.470 . . 1 . . . . 16 T HB . 11249 1 189 . 1 1 16 16 THR HG1 H 1 4.219 . . 1 . . . . 16 T HG1 . 11249 1 190 . 1 1 16 16 THR HG21 H 1 1.395 . . 1 . . . . 16 T HG21 . 11249 1 191 . 1 1 16 16 THR HG22 H 1 1.395 . . 1 . . . . 16 T HG21 . 11249 1 192 . 1 1 16 16 THR HG23 H 1 1.395 . . 1 . . . . 16 T HG21 . 11249 1 193 . 1 1 16 16 THR C C 13 175.225 . . 1 . . . . 16 T C . 11249 1 194 . 1 1 16 16 THR CA C 13 61.924 . . 1 . . . . 16 T CA . 11249 1 195 . 1 1 16 16 THR CB C 13 70.120 . . 1 . . . . 16 T CB . 11249 1 196 . 1 1 16 16 THR CG2 C 13 22.144 . . 1 . . . . 16 T CG2 . 11249 1 197 . 1 1 16 16 THR N N 15 106.259 . . 1 . . . . 16 T N . 11249 1 198 . 1 1 17 17 SER H H 1 7.595 . . 1 . . . . 17 S HN . 11249 1 199 . 1 1 17 17 SER HA H 1 4.267 . . 1 . . . . 17 S HA . 11249 1 200 . 1 1 17 17 SER HB2 H 1 3.774 . . 2 . . . . 17 S HB1 . 11249 1 201 . 1 1 17 17 SER HB3 H 1 3.845 . . 2 . . . . 17 S HB2 . 11249 1 202 . 1 1 17 17 SER C C 13 179.055 . . 1 . . . . 17 S C . 11249 1 203 . 1 1 17 17 SER CA C 13 60.713 . . 1 . . . . 17 S CA . 11249 1 204 . 1 1 17 17 SER CB C 13 63.864 . . 1 . . . . 17 S CB . 11249 1 205 . 1 1 17 17 SER N N 15 117.131 . . 1 . . . . 17 S N . 11249 1 206 . 1 1 18 18 HIS H H 1 7.061 . . 1 . . . . 18 H HN . 11249 1 207 . 1 1 18 18 HIS HA H 1 4.625 . . 1 . . . . 18 H HA . 11249 1 208 . 1 1 18 18 HIS HB2 H 1 2.605 . . 2 . . . . 18 H HB1 . 11249 1 209 . 1 1 18 18 HIS HB3 H 1 2.977 . . 2 . . . . 18 H HB2 . 11249 1 210 . 1 1 18 18 HIS C C 13 177.116 . . 1 . . . . 18 H C . 11249 1 211 . 1 1 18 18 HIS CA C 13 54.949 . . 1 . . . . 18 H CA . 11249 1 212 . 1 1 18 18 HIS CB C 13 33.837 . . 1 . . . . 18 H CB . 11249 1 213 . 1 1 18 18 HIS N N 15 117.987 . . 1 . . . . 18 H N . 11249 1 214 . 1 1 19 19 LYS H H 1 8.531 . . 1 . . . . 19 K HN . 11249 1 215 . 1 1 19 19 LYS HA H 1 4.251 . . 1 . . . . 19 K HA . 11249 1 216 . 1 1 19 19 LYS HB2 H 1 1.676 . . 2 . . . . 19 K HB1 . 11249 1 217 . 1 1 19 19 LYS HB3 H 1 2.124 . . 2 . . . . 19 K HB2 . 11249 1 218 . 1 1 19 19 LYS HD2 H 1 1.549 . . 2 . . . . 19 K HD1 . 11249 1 219 . 1 1 19 19 LYS HD3 H 1 1.853 . . 2 . . . . 19 K HD2 . 11249 1 220 . 1 1 19 19 LYS HE2 H 1 3.056 . . 2 . . . . 19 K HE1 . 11249 1 221 . 1 1 19 19 LYS HE3 H 1 3.056 . . 2 . . . . 19 K HE2 . 11249 1 222 . 1 1 19 19 LYS HG2 H 1 1.670 . . 2 . . . . 19 K HG1 . 11249 1 223 . 1 1 19 19 LYS HG3 H 1 1.540 . . 2 . . . . 19 K HG2 . 11249 1 224 . 1 1 19 19 LYS C C 13 174.532 . . 1 . . . . 19 K C . 11249 1 225 . 1 1 19 19 LYS CA C 13 58.793 . . 1 . . . . 19 K CA . 11249 1 226 . 1 1 19 19 LYS CB C 13 33.383 . . 1 . . . . 19 K CB . 11249 1 227 . 1 1 19 19 LYS CD C 13 28.885 . . 1 . . . . 19 K CD . 11249 1 228 . 1 1 19 19 LYS CE C 13 42.460 . . 1 . . . . 19 K CE . 11249 1 229 . 1 1 19 19 LYS CG C 13 24.633 . . 1 . . . . 19 K CG . 11249 1 230 . 1 1 19 19 LYS N N 15 121.628 . . 1 . . . . 19 K N . 11249 1 231 . 1 1 20 20 VAL H H 1 8.760 . . 1 . . . . 20 V HN . 11249 1 232 . 1 1 20 20 VAL HA H 1 4.961 . . 1 . . . . 20 V HA . 11249 1 233 . 1 1 20 20 VAL HB H 1 2.381 . . 1 . . . . 20 V HB . 11249 1 234 . 1 1 20 20 VAL HG11 H 1 0.907 . . 2 . . . . 20 V HG11 . 11249 1 235 . 1 1 20 20 VAL HG12 H 1 0.907 . . 2 . . . . 20 V HG11 . 11249 1 236 . 1 1 20 20 VAL HG13 H 1 0.907 . . 2 . . . . 20 V HG11 . 11249 1 237 . 1 1 20 20 VAL HG21 H 1 0.784 . . 2 . . . . 20 V HG21 . 11249 1 238 . 1 1 20 20 VAL HG22 H 1 0.784 . . 2 . . . . 20 V HG21 . 11249 1 239 . 1 1 20 20 VAL HG23 H 1 0.784 . . 2 . . . . 20 V HG21 . 11249 1 240 . 1 1 20 20 VAL C C 13 177.001 . . 1 . . . . 20 V C . 11249 1 241 . 1 1 20 20 VAL CA C 13 61.727 . . 1 . . . . 20 V CA . 11249 1 242 . 1 1 20 20 VAL CB C 13 33.372 . . 1 . . . . 20 V CB . 11249 1 243 . 1 1 20 20 VAL CG1 C 13 21.003 . . 1 . . . . 20 V CG1 . 11249 1 244 . 1 1 20 20 VAL CG2 C 13 23.361 . . 1 . . . . 20 V CG2 . 11249 1 245 . 1 1 20 20 VAL N N 15 119.267 . . 1 . . . . 20 V N . 11249 1 246 . 1 1 21 21 VAL H H 1 8.884 . . 1 . . . . 21 V HN . 11249 1 247 . 1 1 21 21 VAL HA H 1 4.777 . . 1 . . . . 21 V HA . 11249 1 248 . 1 1 21 21 VAL HB H 1 1.772 . . 1 . . . . 21 V HB . 11249 1 249 . 1 1 21 21 VAL HG11 H 1 0.846 . . 2 . . . . 21 V HG11 . 11249 1 250 . 1 1 21 21 VAL HG12 H 1 0.846 . . 2 . . . . 21 V HG11 . 11249 1 251 . 1 1 21 21 VAL HG13 H 1 0.846 . . 2 . . . . 21 V HG11 . 11249 1 252 . 1 1 21 21 VAL HG21 H 1 0.157 . . 2 . . . . 21 V HG21 . 11249 1 253 . 1 1 21 21 VAL HG22 H 1 0.157 . . 2 . . . . 21 V HG21 . 11249 1 254 . 1 1 21 21 VAL HG23 H 1 0.157 . . 2 . . . . 21 V HG21 . 11249 1 255 . 1 1 21 21 VAL C C 13 178.771 . . 1 . . . . 21 V C . 11249 1 256 . 1 1 21 21 VAL CA C 13 61.142 . . 1 . . . . 21 V CA . 11249 1 257 . 1 1 21 21 VAL CB C 13 35.545 . . 1 . . . . 21 V CB . 11249 1 258 . 1 1 21 21 VAL CG1 C 13 22.815 . . 1 . . . . 21 V CG1 . 11249 1 259 . 1 1 21 21 VAL CG2 C 13 21.318 . . 1 . . . . 21 V CG2 . 11249 1 260 . 1 1 21 21 VAL N N 15 126.438 . . 1 . . . . 21 V N . 11249 1 261 . 1 1 22 22 LEU H H 1 8.966 . . 1 . . . . 22 L HN . 11249 1 262 . 1 1 22 22 LEU HA H 1 5.235 . . 1 . . . . 22 L HA . 11249 1 263 . 1 1 22 22 LEU HB2 H 1 0.881 . . 2 . . . . 22 L HB1 . 11249 1 264 . 1 1 22 22 LEU HB3 H 1 1.920 . . 2 . . . . 22 L HB2 . 11249 1 265 . 1 1 22 22 LEU HD11 H 1 0.951 . . 2 . . . . 22 L HD11 . 11249 1 266 . 1 1 22 22 LEU HD12 H 1 0.951 . . 2 . . . . 22 L HD11 . 11249 1 267 . 1 1 22 22 LEU HD13 H 1 0.951 . . 2 . . . . 22 L HD11 . 11249 1 268 . 1 1 22 22 LEU HG H 1 0.857 . . 1 . . . . 22 L HG . 11249 1 269 . 1 1 22 22 LEU C C 13 177.069 . . 1 . . . . 22 L C . 11249 1 270 . 1 1 22 22 LEU CA C 13 52.315 . . 1 . . . . 22 L CA . 11249 1 271 . 1 1 22 22 LEU CB C 13 46.071 . . 1 . . . . 22 L CB . 11249 1 272 . 1 1 22 22 LEU CD1 C 13 24.866 . . 1 . . . . 22 L CD1 . 11249 1 273 . 1 1 22 22 LEU CG C 13 28.150 . . 1 . . . . 22 L CG . 11249 1 274 . 1 1 22 22 LEU N N 15 127.959 . . 1 . . . . 22 L N . 11249 1 275 . 1 1 23 23 PHE H H 1 9.457 . . 1 . . . . 23 F HN . 11249 1 276 . 1 1 23 23 PHE HA H 1 5.235 . . 1 . . . . 23 F HA . 11249 1 277 . 1 1 23 23 PHE HB2 H 1 2.988 . . 2 . . . . 23 F HB1 . 11249 1 278 . 1 1 23 23 PHE HB3 H 1 3.504 . . 2 . . . . 23 F HB2 . 11249 1 279 . 1 1 23 23 PHE C C 13 175.977 . . 1 . . . . 23 F C . 11249 1 280 . 1 1 23 23 PHE CA C 13 57.721 . . 1 . . . . 23 F CA . 11249 1 281 . 1 1 23 23 PHE CB C 13 39.176 . . 1 . . . . 23 F CB . 11249 1 282 . 1 1 23 23 PHE N N 15 126.915 . . 1 . . . . 23 F N . 11249 1 283 . 1 1 24 24 MET H H 1 9.473 . . 1 . . . . 24 M HN . 11249 1 284 . 1 1 24 24 MET HA H 1 5.102 . . 1 . . . . 24 M HA . 11249 1 285 . 1 1 24 24 MET HE1 H 1 1.683 . . 1 . . . . 24 M HE1 . 11249 1 286 . 1 1 24 24 MET HE2 H 1 1.683 . . 1 . . . . 24 M HE1 . 11249 1 287 . 1 1 24 24 MET HE3 H 1 1.683 . . 1 . . . . 24 M HE1 . 11249 1 288 . 1 1 24 24 MET C C 13 179.588 . . 1 . . . . 24 M C . 11249 1 289 . 1 1 24 24 MET CA C 13 54.045 . . 1 . . . . 24 M CA . 11249 1 290 . 1 1 24 24 MET CB C 13 37.006 . . 1 . . . . 24 M CB . 11249 1 291 . 1 1 24 24 MET CE C 13 18.046 . . 1 . . . . 24 M CE . 11249 1 292 . 1 1 24 24 MET N N 15 121.031 . . 1 . . . . 24 M N . 11249 1 293 . 1 1 25 25 LYS H H 1 8.053 . . 1 . . . . 25 K HN . 11249 1 294 . 1 1 25 25 LYS HA H 1 4.459 . . 1 . . . . 25 K HA . 11249 1 295 . 1 1 25 25 LYS HD2 H 1 1.352 . . 2 . . . . 25 K HD1 . 11249 1 296 . 1 1 25 25 LYS HD3 H 1 1.521 . . 2 . . . . 25 K HD2 . 11249 1 297 . 1 1 25 25 LYS HE2 H 1 3.006 . . 2 . . . . 25 K HE1 . 11249 1 298 . 1 1 25 25 LYS HE3 H 1 3.251 . . 2 . . . . 25 K HE2 . 11249 1 299 . 1 1 25 25 LYS HG2 H 1 0.945 . . 2 . . . . 25 K HG1 . 11249 1 300 . 1 1 25 25 LYS HG3 H 1 0.945 . . 2 . . . . 25 K HG2 . 11249 1 301 . 1 1 25 25 LYS C C 13 176.621 . . 1 . . . . 25 K C . 11249 1 302 . 1 1 25 25 LYS CA C 13 56.791 . . 1 . . . . 25 K CA . 11249 1 303 . 1 1 25 25 LYS CB C 13 32.162 . . 1 . . . . 25 K CB . 11249 1 304 . 1 1 25 25 LYS CD C 13 27.079 . . 1 . . . . 25 K CD . 11249 1 305 . 1 1 25 25 LYS CE C 13 44.361 . . 1 . . . . 25 K CE . 11249 1 306 . 1 1 25 25 LYS CG C 13 24.821 . . 1 . . . . 25 K CG . 11249 1 307 . 1 1 25 25 LYS N N 15 117.565 . . 1 . . . . 25 K N . 11249 1 308 . 1 1 26 26 GLY HA2 H 1 4.553 . . 2 . . . . 26 G HA1 . 11249 1 309 . 1 1 26 26 GLY HA3 H 1 3.871 . . 2 . . . . 26 G HA2 . 11249 1 310 . 1 1 26 26 GLY C C 13 180.433 . . 1 . . . . 26 G C . 11249 1 311 . 1 1 26 26 GLY CA C 13 44.112 . . 1 . . . . 26 G CA . 11249 1 312 . 1 1 27 27 THR H H 1 7.174 . . 1 . . . . 27 T HN . 11249 1 313 . 1 1 27 27 THR HA H 1 4.778 . . 1 . . . . 27 T HA . 11249 1 314 . 1 1 27 27 THR HB H 1 4.585 . . 1 . . . . 27 T HB . 11249 1 315 . 1 1 27 27 THR HG21 H 1 1.255 . . 1 . . . . 27 T HG21 . 11249 1 316 . 1 1 27 27 THR HG22 H 1 1.255 . . 1 . . . . 27 T HG21 . 11249 1 317 . 1 1 27 27 THR HG23 H 1 1.255 . . 1 . . . . 27 T HG21 . 11249 1 318 . 1 1 27 27 THR C C 13 176.505 . . 1 . . . . 27 T C . 11249 1 319 . 1 1 27 27 THR CA C 13 59.220 . . 1 . . . . 27 T CA . 11249 1 320 . 1 1 27 27 THR CB C 13 71.909 . . 1 . . . . 27 T CB . 11249 1 321 . 1 1 27 27 THR CG2 C 13 22.111 . . 1 . . . . 27 T CG2 . 11249 1 322 . 1 1 27 27 THR N N 15 108.008 . . 1 . . . . 27 T N . 11249 1 323 . 1 1 28 28 LYS H H 1 8.194 . . 1 . . . . 28 K HN . 11249 1 324 . 1 1 28 28 LYS HA H 1 3.741 . . 1 . . . . 28 K HA . 11249 1 325 . 1 1 28 28 LYS HB2 H 1 1.655 . . 2 . . . . 28 K HB1 . 11249 1 326 . 1 1 28 28 LYS HB3 H 1 1.767 . . 2 . . . . 28 K HB2 . 11249 1 327 . 1 1 28 28 LYS HD2 H 1 1.284 . . 2 . . . . 28 K HD1 . 11249 1 328 . 1 1 28 28 LYS HD3 H 1 1.284 . . 2 . . . . 28 K HD2 . 11249 1 329 . 1 1 28 28 LYS HE2 H 1 2.129 . . 2 . . . . 28 K HE1 . 11249 1 330 . 1 1 28 28 LYS HE3 H 1 2.530 . . 2 . . . . 28 K HE2 . 11249 1 331 . 1 1 28 28 LYS HG2 H 1 1.290 . . 2 . . . . 28 K HG1 . 11249 1 332 . 1 1 28 28 LYS HG3 H 1 1.414 . . 2 . . . . 28 K HG2 . 11249 1 333 . 1 1 28 28 LYS C C 13 174.756 . . 1 . . . . 28 K C . 11249 1 334 . 1 1 28 28 LYS CA C 13 60.206 . . 1 . . . . 28 K CA . 11249 1 335 . 1 1 28 28 LYS CB C 13 32.724 . . 1 . . . . 28 K CB . 11249 1 336 . 1 1 28 28 LYS CD C 13 29.840 . . 1 . . . . 28 K CD . 11249 1 337 . 1 1 28 28 LYS CE C 13 41.074 . . 1 . . . . 28 K CE . 11249 1 338 . 1 1 28 28 LYS CG C 13 24.585 . . 1 . . . . 28 K CG . 11249 1 339 . 1 1 28 28 LYS N N 15 116.986 . . 1 . . . . 28 K N . 11249 1 340 . 1 1 29 29 ASP H H 1 7.690 . . 1 . . . . 29 D HN . 11249 1 341 . 1 1 29 29 ASP HA H 1 4.412 . . 1 . . . . 29 D HA . 11249 1 342 . 1 1 29 29 ASP HB2 H 1 2.299 . . 2 . . . . 29 D HB1 . 11249 1 343 . 1 1 29 29 ASP HB3 H 1 2.363 . . 2 . . . . 29 D HB2 . 11249 1 344 . 1 1 29 29 ASP C C 13 176.089 . . 1 . . . . 29 D C . 11249 1 345 . 1 1 29 29 ASP CA C 13 55.014 . . 1 . . . . 29 D CA . 11249 1 346 . 1 1 29 29 ASP CB C 13 41.568 . . 1 . . . . 29 D CB . 11249 1 347 . 1 1 29 29 ASP N N 15 112.771 . . 1 . . . . 29 D N . 11249 1 348 . 1 1 30 30 PHE H H 1 7.521 . . 1 . . . . 30 F HN . 11249 1 349 . 1 1 30 30 PHE HA H 1 4.858 . . 1 . . . . 30 F HA . 11249 1 350 . 1 1 30 30 PHE HB2 H 1 2.753 . . 2 . . . . 30 F HB1 . 11249 1 351 . 1 1 30 30 PHE HB3 H 1 3.078 . . 2 . . . . 30 F HB2 . 11249 1 352 . 1 1 30 30 PHE HE1 H 1 7.181 . . 3 . . . . 30 F HE1 . 11249 1 353 . 1 1 30 30 PHE CA C 13 55.081 . . 1 . . . . 30 F CA . 11249 1 354 . 1 1 30 30 PHE CB C 13 39.177 . . 1 . . . . 30 F CB . 11249 1 355 . 1 1 30 30 PHE N N 15 118.492 . . 1 . . . . 30 F N . 11249 1 356 . 1 1 32 32 GLN H H 1 8.681 . . 1 . . . . 32 Q HN . 11249 1 357 . 1 1 32 32 GLN HA H 1 4.540 . . 1 . . . . 32 Q HA . 11249 1 358 . 1 1 32 32 GLN HB2 H 1 1.145 . . 2 . . . . 32 Q HB1 . 11249 1 359 . 1 1 32 32 GLN HB3 H 1 2.537 . . 2 . . . . 32 Q HB2 . 11249 1 360 . 1 1 32 32 GLN HE21 H 1 7.376 . . 2 . . . . 32 Q HE21 . 11249 1 361 . 1 1 32 32 GLN HE22 H 1 6.741 . . 2 . . . . 32 Q HE22 . 11249 1 362 . 1 1 32 32 GLN HG2 H 1 2.274 . . 2 . . . . 32 Q HG1 . 11249 1 363 . 1 1 32 32 GLN HG3 H 1 2.274 . . 2 . . . . 32 Q HG2 . 11249 1 364 . 1 1 32 32 GLN CA C 13 55.211 . . 1 . . . . 32 Q CA . 11249 1 365 . 1 1 32 32 GLN CB C 13 30.076 . . 1 . . . . 32 Q CB . 11249 1 366 . 1 1 32 32 GLN CG C 13 34.300 . . 1 . . . . 32 Q CG . 11249 1 367 . 1 1 32 32 GLN N N 15 120.485 . . 1 . . . . 32 Q N . 11249 1 368 . 1 1 32 32 GLN NE2 N 15 112.229 . . 1 . . . . 32 Q NE2 . 11249 1 369 . 1 1 35 35 PHE CA C 13 58.388 . . 1 . . . . 35 F CA . 11249 1 370 . 1 1 36 36 SER H H 1 9.202 . . 1 . . . . 36 S HN . 11249 1 371 . 1 1 36 36 SER CA C 13 63.467 . . 1 . . . . 36 S CA . 11249 1 372 . 1 1 36 36 SER N N 15 120.484 . . 1 . . . . 36 S N . 11249 1 373 . 1 1 37 37 GLN HA H 1 3.802 . . 1 . . . . 37 Q HA . 11249 1 374 . 1 1 37 37 GLN HB2 H 1 2.048 . . 2 . . . . 37 Q HB1 . 11249 1 375 . 1 1 37 37 GLN HB3 H 1 2.330 . . 2 . . . . 37 Q HB2 . 11249 1 376 . 1 1 37 37 GLN HE21 H 1 7.397 . . 2 . . . . 37 Q HE21 . 11249 1 377 . 1 1 37 37 GLN HE22 H 1 6.807 . . 2 . . . . 37 Q HE22 . 11249 1 378 . 1 1 37 37 GLN HG2 H 1 2.330 . . 2 . . . . 37 Q HG1 . 11249 1 379 . 1 1 37 37 GLN HG3 H 1 2.330 . . 2 . . . . 37 Q HG2 . 11249 1 380 . 1 1 37 37 GLN CA C 13 59.855 . . 1 . . . . 37 Q CA . 11249 1 381 . 1 1 37 37 GLN CB C 13 28.537 . . 1 . . . . 37 Q CB . 11249 1 382 . 1 1 37 37 GLN CG C 13 33.465 . . 1 . . . . 37 Q CG . 11249 1 383 . 1 1 37 37 GLN NE2 N 15 111.046 . . 1 . . . . 37 Q NE2 . 11249 1 384 . 1 1 38 38 THR HA H 1 3.842 . . 1 . . . . 38 T HA . 11249 1 385 . 1 1 38 38 THR HB H 1 4.489 . . 1 . . . . 38 T HB . 11249 1 386 . 1 1 38 38 THR HG21 H 1 1.110 . . 1 . . . . 38 T HG21 . 11249 1 387 . 1 1 38 38 THR HG22 H 1 1.110 . . 1 . . . . 38 T HG21 . 11249 1 388 . 1 1 38 38 THR HG23 H 1 1.110 . . 1 . . . . 38 T HG21 . 11249 1 389 . 1 1 38 38 THR CA C 13 67.086 . . 1 . . . . 38 T CA . 11249 1 390 . 1 1 38 38 THR CB C 13 69.042 . . 1 . . . . 38 T CB . 11249 1 391 . 1 1 38 38 THR CG2 C 13 22.064 . . 1 . . . . 38 T CG2 . 11249 1 392 . 1 1 39 39 VAL HA H 1 3.447 . . 1 . . . . 39 V HA . 11249 1 393 . 1 1 39 39 VAL HB H 1 2.006 . . 1 . . . . 39 V HB . 11249 1 394 . 1 1 39 39 VAL HG11 H 1 0.879 . . 2 . . . . 39 V HG11 . 11249 1 395 . 1 1 39 39 VAL HG12 H 1 0.879 . . 2 . . . . 39 V HG11 . 11249 1 396 . 1 1 39 39 VAL HG13 H 1 0.879 . . 2 . . . . 39 V HG11 . 11249 1 397 . 1 1 39 39 VAL HG21 H 1 1.157 . . 2 . . . . 39 V HG21 . 11249 1 398 . 1 1 39 39 VAL HG22 H 1 1.157 . . 2 . . . . 39 V HG21 . 11249 1 399 . 1 1 39 39 VAL HG23 H 1 1.157 . . 2 . . . . 39 V HG21 . 11249 1 400 . 1 1 39 39 VAL CA C 13 67.748 . . 1 . . . . 39 V CA . 11249 1 401 . 1 1 39 39 VAL CB C 13 31.342 . . 1 . . . . 39 V CB . 11249 1 402 . 1 1 39 39 VAL CG1 C 13 23.692 . . 1 . . . . 39 V CG1 . 11249 1 403 . 1 1 39 39 VAL CG2 C 13 24.143 . . 1 . . . . 39 V CG2 . 11249 1 404 . 1 1 40 40 VAL HA H 1 3.264 . . 1 . . . . 40 V HA . 11249 1 405 . 1 1 40 40 VAL HB H 1 2.226 . . 1 . . . . 40 V HB . 11249 1 406 . 1 1 40 40 VAL HG11 H 1 1.061 . . 2 . . . . 40 V HG11 . 11249 1 407 . 1 1 40 40 VAL HG12 H 1 1.061 . . 2 . . . . 40 V HG11 . 11249 1 408 . 1 1 40 40 VAL HG13 H 1 1.061 . . 2 . . . . 40 V HG11 . 11249 1 409 . 1 1 40 40 VAL HG21 H 1 1.145 . . 2 . . . . 40 V HG21 . 11249 1 410 . 1 1 40 40 VAL HG22 H 1 1.145 . . 2 . . . . 40 V HG21 . 11249 1 411 . 1 1 40 40 VAL HG23 H 1 1.145 . . 2 . . . . 40 V HG21 . 11249 1 412 . 1 1 40 40 VAL C C 13 174.451 . . 1 . . . . 40 V C . 11249 1 413 . 1 1 40 40 VAL CA C 13 67.685 . . 1 . . . . 40 V CA . 11249 1 414 . 1 1 40 40 VAL CB C 13 31.546 . . 1 . . . . 40 V CB . 11249 1 415 . 1 1 40 40 VAL CG1 C 13 25.080 . . 1 . . . . 40 V CG1 . 11249 1 416 . 1 1 40 40 VAL CG2 C 13 21.919 . . 1 . . . . 40 V CG2 . 11249 1 417 . 1 1 41 41 GLN H H 1 8.214 . . 1 . . . . 41 Q HN . 11249 1 418 . 1 1 41 41 GLN HA H 1 3.910 . . 1 . . . . 41 Q HA . 11249 1 419 . 1 1 41 41 GLN HB2 H 1 2.090 . . 2 . . . . 41 Q HB1 . 11249 1 420 . 1 1 41 41 GLN HB3 H 1 2.201 . . 2 . . . . 41 Q HB2 . 11249 1 421 . 1 1 41 41 GLN HG2 H 1 2.395 . . 2 . . . . 41 Q HG1 . 11249 1 422 . 1 1 41 41 GLN HG3 H 1 2.497 . . 2 . . . . 41 Q HG2 . 11249 1 423 . 1 1 41 41 GLN C C 13 172.095 . . 1 . . . . 41 Q C . 11249 1 424 . 1 1 41 41 GLN CA C 13 59.148 . . 1 . . . . 41 Q CA . 11249 1 425 . 1 1 41 41 GLN CB C 13 27.911 . . 1 . . . . 41 Q CB . 11249 1 426 . 1 1 41 41 GLN CG C 13 34.163 . . 1 . . . . 41 Q CG . 11249 1 427 . 1 1 41 41 GLN N N 15 117.303 . . 1 . . . . 41 Q N . 11249 1 428 . 1 1 42 42 ILE H H 1 7.578 . . 1 . . . . 42 I HN . 11249 1 429 . 1 1 42 42 ILE HA H 1 3.154 . . 1 . . . . 42 I HA . 11249 1 430 . 1 1 42 42 ILE HB H 1 1.597 . . 1 . . . . 42 I HB . 11249 1 431 . 1 1 42 42 ILE HD11 H 1 0.588 . . 1 . . . . 42 I HD11 . 11249 1 432 . 1 1 42 42 ILE HD12 H 1 0.588 . . 1 . . . . 42 I HD11 . 11249 1 433 . 1 1 42 42 ILE HD13 H 1 0.588 . . 1 . . . . 42 I HD11 . 11249 1 434 . 1 1 42 42 ILE HG12 H 1 0.125 . . 1 . . . . 42 I HG11 . 11249 1 435 . 1 1 42 42 ILE HG13 H 1 1.579 . . 1 . . . . 42 I HG12 . 11249 1 436 . 1 1 42 42 ILE HG21 H 1 0.191 . . 1 . . . . 42 I HG21 . 11249 1 437 . 1 1 42 42 ILE HG22 H 1 0.191 . . 1 . . . . 42 I HG21 . 11249 1 438 . 1 1 42 42 ILE HG23 H 1 0.191 . . 1 . . . . 42 I HG21 . 11249 1 439 . 1 1 42 42 ILE CA C 13 65.630 . . 1 . . . . 42 I CA . 11249 1 440 . 1 1 42 42 ILE CB C 13 37.650 . . 1 . . . . 42 I CB . 11249 1 441 . 1 1 42 42 ILE CD1 C 13 14.919 . . 1 . . . . 42 I CD1 . 11249 1 442 . 1 1 42 42 ILE CG1 C 13 29.293 . . 1 . . . . 42 I CG1 . 11249 1 443 . 1 1 42 42 ILE CG2 C 13 16.365 . . 1 . . . . 42 I CG2 . 11249 1 444 . 1 1 42 42 ILE N N 15 121.200 . . 1 . . . . 42 I N . 11249 1 445 . 1 1 43 43 LEU H H 1 8.090 . . 1 . . . . 43 L HN . 11249 1 446 . 1 1 43 43 LEU HA H 1 3.686 . . 1 . . . . 43 L HA . 11249 1 447 . 1 1 43 43 LEU HB2 H 1 0.693 . . 2 . . . . 43 L HB1 . 11249 1 448 . 1 1 43 43 LEU HB3 H 1 1.160 . . 2 . . . . 43 L HB2 . 11249 1 449 . 1 1 43 43 LEU HD11 H 1 -0.109 . . 2 . . . . 43 L HD11 . 11249 1 450 . 1 1 43 43 LEU HD12 H 1 -0.109 . . 2 . . . . 43 L HD11 . 11249 1 451 . 1 1 43 43 LEU HD13 H 1 -0.109 . . 2 . . . . 43 L HD11 . 11249 1 452 . 1 1 43 43 LEU HD21 H 1 0.390 . . 2 . . . . 43 L HD21 . 11249 1 453 . 1 1 43 43 LEU HD22 H 1 0.390 . . 2 . . . . 43 L HD21 . 11249 1 454 . 1 1 43 43 LEU HD23 H 1 0.390 . . 2 . . . . 43 L HD21 . 11249 1 455 . 1 1 43 43 LEU HG H 1 1.394 . . 1 . . . . 43 L HG . 11249 1 456 . 1 1 43 43 LEU C C 13 171.233 . . 1 . . . . 43 L C . 11249 1 457 . 1 1 43 43 LEU CA C 13 58.194 . . 1 . . . . 43 L CA . 11249 1 458 . 1 1 43 43 LEU CB C 13 40.876 . . 1 . . . . 43 L CB . 11249 1 459 . 1 1 43 43 LEU CD1 C 13 25.735 . . 1 . . . . 43 L CD1 . 11249 1 460 . 1 1 43 43 LEU CD2 C 13 20.994 . . 1 . . . . 43 L CD2 . 11249 1 461 . 1 1 43 43 LEU CG C 13 25.950 . . 1 . . . . 43 L CG . 11249 1 462 . 1 1 43 43 LEU N N 15 119.747 . . 1 . . . . 43 L N . 11249 1 463 . 1 1 44 44 LYS H H 1 8.692 . . 1 . . . . 44 K HN . 11249 1 464 . 1 1 44 44 LYS HA H 1 4.300 . . 1 . . . . 44 K HA . 11249 1 465 . 1 1 44 44 LYS HB2 H 1 1.910 . . 2 . . . . 44 K HB1 . 11249 1 466 . 1 1 44 44 LYS HB3 H 1 1.910 . . 2 . . . . 44 K HB2 . 11249 1 467 . 1 1 44 44 LYS HD2 H 1 1.684 . . 2 . . . . 44 K HD1 . 11249 1 468 . 1 1 44 44 LYS HD3 H 1 1.684 . . 2 . . . . 44 K HD2 . 11249 1 469 . 1 1 44 44 LYS HE2 H 1 2.859 . . 2 . . . . 44 K HE1 . 11249 1 470 . 1 1 44 44 LYS HE3 H 1 2.859 . . 2 . . . . 44 K HE2 . 11249 1 471 . 1 1 44 44 LYS HG2 H 1 1.585 . . 2 . . . . 44 K HG1 . 11249 1 472 . 1 1 44 44 LYS HG3 H 1 1.866 . . 2 . . . . 44 K HG2 . 11249 1 473 . 1 1 44 44 LYS C C 13 170.840 . . 1 . . . . 44 K C . 11249 1 474 . 1 1 44 44 LYS CA C 13 59.957 . . 1 . . . . 44 K CA . 11249 1 475 . 1 1 44 44 LYS CB C 13 32.356 . . 1 . . . . 44 K CB . 11249 1 476 . 1 1 44 44 LYS CD C 13 30.014 . . 1 . . . . 44 K CD . 11249 1 477 . 1 1 44 44 LYS CE C 13 41.780 . . 1 . . . . 44 K CE . 11249 1 478 . 1 1 44 44 LYS CG C 13 26.277 . . 1 . . . . 44 K CG . 11249 1 479 . 1 1 44 44 LYS N N 15 118.556 . . 1 . . . . 44 K N . 11249 1 480 . 1 1 45 45 SER H H 1 8.059 . . 1 . . . . 45 S HN . 11249 1 481 . 1 1 45 45 SER HA H 1 4.335 . . 1 . . . . 45 S HA . 11249 1 482 . 1 1 45 45 SER HB2 H 1 4.114 . . 2 . . . . 45 S HB1 . 11249 1 483 . 1 1 45 45 SER HB3 H 1 4.042 . . 2 . . . . 45 S HB2 . 11249 1 484 . 1 1 45 45 SER C C 13 176.162 . . 1 . . . . 45 S C . 11249 1 485 . 1 1 45 45 SER CA C 13 61.440 . . 1 . . . . 45 S CA . 11249 1 486 . 1 1 45 45 SER CB C 13 62.945 . . 1 . . . . 45 S CB . 11249 1 487 . 1 1 45 45 SER N N 15 117.700 . . 1 . . . . 45 S N . 11249 1 488 . 1 1 46 46 LEU H H 1 7.460 . . 1 . . . . 46 L HN . 11249 1 489 . 1 1 46 46 LEU HA H 1 4.373 . . 1 . . . . 46 L HA . 11249 1 490 . 1 1 46 46 LEU HB2 H 1 1.666 . . 2 . . . . 46 L HB1 . 11249 1 491 . 1 1 46 46 LEU HB3 H 1 1.878 . . 2 . . . . 46 L HB2 . 11249 1 492 . 1 1 46 46 LEU HD11 H 1 0.984 . . 2 . . . . 46 L HD11 . 11249 1 493 . 1 1 46 46 LEU HD12 H 1 0.984 . . 2 . . . . 46 L HD11 . 11249 1 494 . 1 1 46 46 LEU HD13 H 1 0.984 . . 2 . . . . 46 L HD11 . 11249 1 495 . 1 1 46 46 LEU HD21 H 1 0.782 . . 2 . . . . 46 L HD21 . 11249 1 496 . 1 1 46 46 LEU HD22 H 1 0.782 . . 2 . . . . 46 L HD21 . 11249 1 497 . 1 1 46 46 LEU HD23 H 1 0.782 . . 2 . . . . 46 L HD21 . 11249 1 498 . 1 1 46 46 LEU HG H 1 2.000 . . 1 . . . . 46 L HG . 11249 1 499 . 1 1 46 46 LEU C C 13 174.768 . . 1 . . . . 46 L C . 11249 1 500 . 1 1 46 46 LEU CA C 13 54.893 . . 1 . . . . 46 L CA . 11249 1 501 . 1 1 46 46 LEU CB C 13 42.273 . . 1 . . . . 46 L CB . 11249 1 502 . 1 1 46 46 LEU CD1 C 13 23.210 . . 1 . . . . 46 L CD1 . 11249 1 503 . 1 1 46 46 LEU CD2 C 13 25.950 . . 1 . . . . 46 L CD2 . 11249 1 504 . 1 1 46 46 LEU CG C 13 25.919 . . 1 . . . . 46 L CG . 11249 1 505 . 1 1 46 46 LEU N N 15 120.210 . . 1 . . . . 46 L N . 11249 1 506 . 1 1 47 47 ASN H H 1 8.142 . . 1 . . . . 47 N HN . 11249 1 507 . 1 1 47 47 ASN HA H 1 4.391 . . 1 . . . . 47 N HA . 11249 1 508 . 1 1 47 47 ASN HB2 H 1 2.788 . . 2 . . . . 47 N HB1 . 11249 1 509 . 1 1 47 47 ASN HB3 H 1 3.124 . . 2 . . . . 47 N HB2 . 11249 1 510 . 1 1 47 47 ASN HD21 H 1 7.599 . . 2 . . . . 47 N HD21 . 11249 1 511 . 1 1 47 47 ASN HD22 H 1 6.814 . . 2 . . . . 47 N HD22 . 11249 1 512 . 1 1 47 47 ASN C C 13 177.584 . . 1 . . . . 47 N C . 11249 1 513 . 1 1 47 47 ASN CA C 13 54.228 . . 1 . . . . 47 N CA . 11249 1 514 . 1 1 47 47 ASN CB C 13 37.403 . . 1 . . . . 47 N CB . 11249 1 515 . 1 1 47 47 ASN N N 15 115.794 . . 1 . . . . 47 N N . 11249 1 516 . 1 1 47 47 ASN ND2 N 15 112.852 . . 1 . . . . 47 N ND2 . 11249 1 517 . 1 1 48 48 ALA H H 1 7.581 . . 1 . . . . 48 A HN . 11249 1 518 . 1 1 48 48 ALA HA H 1 4.796 . . 1 . . . . 48 A HA . 11249 1 519 . 1 1 48 48 ALA HB1 H 1 1.211 . . 1 . . . . 48 A HB1 . 11249 1 520 . 1 1 48 48 ALA HB2 H 1 1.211 . . 1 . . . . 48 A HB1 . 11249 1 521 . 1 1 48 48 ALA HB3 H 1 1.211 . . 1 . . . . 48 A HB1 . 11249 1 522 . 1 1 48 48 ALA CA C 13 49.352 . . 1 . . . . 48 A CA . 11249 1 523 . 1 1 48 48 ALA CB C 13 19.023 . . 1 . . . . 48 A CB . 11249 1 524 . 1 1 48 48 ALA N N 15 120.790 . . 1 . . . . 48 A N . 11249 1 525 . 1 1 49 49 PRO HA H 1 4.614 . . 1 . . . . 49 P HA . 11249 1 526 . 1 1 49 49 PRO HB2 H 1 1.993 . . 2 . . . . 49 P HB1 . 11249 1 527 . 1 1 49 49 PRO HB3 H 1 2.240 . . 2 . . . . 49 P HB2 . 11249 1 528 . 1 1 49 49 PRO HD2 H 1 3.744 . . 2 . . . . 49 P HD1 . 11249 1 529 . 1 1 49 49 PRO HD3 H 1 4.013 . . 2 . . . . 49 P HD2 . 11249 1 530 . 1 1 49 49 PRO HG2 H 1 2.105 . . 2 . . . . 49 P HG1 . 11249 1 531 . 1 1 49 49 PRO HG3 H 1 2.221 . . 2 . . . . 49 P HG2 . 11249 1 532 . 1 1 49 49 PRO C C 13 175.468 . . 1 . . . . 49 P C . 11249 1 533 . 1 1 49 49 PRO CA C 13 62.591 . . 1 . . . . 49 P CA . 11249 1 534 . 1 1 49 49 PRO CB C 13 31.554 . . 1 . . . . 49 P CB . 11249 1 535 . 1 1 49 49 PRO CD C 13 50.583 . . 1 . . . . 49 P CD . 11249 1 536 . 1 1 49 49 PRO CG C 13 27.368 . . 1 . . . . 49 P CG . 11249 1 537 . 1 1 50 50 PHE H H 1 7.827 . . 1 . . . . 50 F HN . 11249 1 538 . 1 1 50 50 PHE HA H 1 5.068 . . 1 . . . . 50 F HA . 11249 1 539 . 1 1 50 50 PHE HB2 H 1 2.427 . . 2 . . . . 50 F HB1 . 11249 1 540 . 1 1 50 50 PHE HB3 H 1 2.934 . . 2 . . . . 50 F HB2 . 11249 1 541 . 1 1 50 50 PHE HE1 H 1 7.114 . . 3 . . . . 50 F HE1 . 11249 1 542 . 1 1 50 50 PHE C C 13 178.872 . . 1 . . . . 50 F C . 11249 1 543 . 1 1 50 50 PHE CA C 13 55.827 . . 1 . . . . 50 F CA . 11249 1 544 . 1 1 50 50 PHE CB C 13 41.511 . . 1 . . . . 50 F CB . 11249 1 545 . 1 1 50 50 PHE N N 15 115.375 . . 1 . . . . 50 F N . 11249 1 546 . 1 1 51 51 GLU H H 1 8.370 . . 1 . . . . 51 E HN . 11249 1 547 . 1 1 51 51 GLU HA H 1 4.517 . . 1 . . . . 51 E HA . 11249 1 548 . 1 1 51 51 GLU HB2 H 1 1.160 . . 2 . . . . 51 E HB1 . 11249 1 549 . 1 1 51 51 GLU HB3 H 1 1.506 . . 2 . . . . 51 E HB2 . 11249 1 550 . 1 1 51 51 GLU HG2 H 1 1.539 . . 2 . . . . 51 E HG1 . 11249 1 551 . 1 1 51 51 GLU HG3 H 1 1.639 . . 2 . . . . 51 E HG2 . 11249 1 552 . 1 1 51 51 GLU C C 13 176.661 . . 1 . . . . 51 E C . 11249 1 553 . 1 1 51 51 GLU CA C 13 53.514 . . 1 . . . . 51 E CA . 11249 1 554 . 1 1 51 51 GLU CB C 13 31.551 . . 1 . . . . 51 E CB . 11249 1 555 . 1 1 51 51 GLU CG C 13 34.129 . . 1 . . . . 51 E CG . 11249 1 556 . 1 1 51 51 GLU N N 15 122.795 . . 1 . . . . 51 E N . 11249 1 557 . 1 1 52 52 SER H H 1 8.680 . . 1 . . . . 52 S HN . 11249 1 558 . 1 1 52 52 SER HA H 1 5.439 . . 1 . . . . 52 S HA . 11249 1 559 . 1 1 52 52 SER HB2 H 1 3.572 . . 2 . . . . 52 S HB1 . 11249 1 560 . 1 1 52 52 SER HB3 H 1 3.906 . . 2 . . . . 52 S HB2 . 11249 1 561 . 1 1 52 52 SER C C 13 178.340 . . 1 . . . . 52 S C . 11249 1 562 . 1 1 52 52 SER CA C 13 56.243 . . 1 . . . . 52 S CA . 11249 1 563 . 1 1 52 52 SER CB C 13 66.830 . . 1 . . . . 52 S CB . 11249 1 564 . 1 1 52 52 SER N N 15 120.495 . . 1 . . . . 52 S N . 11249 1 565 . 1 1 53 53 VAL H H 1 8.758 . . 1 . . . . 53 V HN . 11249 1 566 . 1 1 53 53 VAL HA H 1 4.103 . . 1 . . . . 53 V HA . 11249 1 567 . 1 1 53 53 VAL HB H 1 1.730 . . 1 . . . . 53 V HB . 11249 1 568 . 1 1 53 53 VAL HG11 H 1 0.492 . . 2 . . . . 53 V HG11 . 11249 1 569 . 1 1 53 53 VAL HG12 H 1 0.492 . . 2 . . . . 53 V HG11 . 11249 1 570 . 1 1 53 53 VAL HG13 H 1 0.492 . . 2 . . . . 53 V HG11 . 11249 1 571 . 1 1 53 53 VAL HG21 H 1 0.910 . . 2 . . . . 53 V HG21 . 11249 1 572 . 1 1 53 53 VAL HG22 H 1 0.910 . . 2 . . . . 53 V HG21 . 11249 1 573 . 1 1 53 53 VAL HG23 H 1 0.910 . . 2 . . . . 53 V HG21 . 11249 1 574 . 1 1 53 53 VAL C C 13 177.043 . . 1 . . . . 53 V C . 11249 1 575 . 1 1 53 53 VAL CA C 13 61.181 . . 1 . . . . 53 V CA . 11249 1 576 . 1 1 53 53 VAL CB C 13 34.547 . . 1 . . . . 53 V CB . 11249 1 577 . 1 1 53 53 VAL CG1 C 13 19.852 . . 1 . . . . 53 V CG1 . 11249 1 578 . 1 1 53 53 VAL CG2 C 13 20.815 . . 1 . . . . 53 V CG2 . 11249 1 579 . 1 1 53 53 VAL N N 15 124.979 . . 1 . . . . 53 V N . 11249 1 580 . 1 1 54 54 ASN H H 1 8.710 . . 1 . . . . 54 N HN . 11249 1 581 . 1 1 54 54 ASN HA H 1 5.328 . . 1 . . . . 54 N HA . 11249 1 582 . 1 1 54 54 ASN HB2 H 1 2.704 . . 2 . . . . 54 N HB1 . 11249 1 583 . 1 1 54 54 ASN HB3 H 1 3.075 . . 2 . . . . 54 N HB2 . 11249 1 584 . 1 1 54 54 ASN HD21 H 1 7.729 . . 2 . . . . 54 N HD21 . 11249 1 585 . 1 1 54 54 ASN HD22 H 1 7.461 . . 2 . . . . 54 N HD22 . 11249 1 586 . 1 1 54 54 ASN C C 13 173.239 . . 1 . . . . 54 N C . 11249 1 587 . 1 1 54 54 ASN CA C 13 51.355 . . 1 . . . . 54 N CA . 11249 1 588 . 1 1 54 54 ASN CB C 13 38.136 . . 1 . . . . 54 N CB . 11249 1 589 . 1 1 54 54 ASN N N 15 124.913 . . 1 . . . . 54 N N . 11249 1 590 . 1 1 54 54 ASN ND2 N 15 111.510 . . 1 . . . . 54 N ND2 . 11249 1 591 . 1 1 55 55 ILE H H 1 9.038 . . 1 . . . . 55 I HN . 11249 1 592 . 1 1 55 55 ILE HA H 1 4.056 . . 1 . . . . 55 I HA . 11249 1 593 . 1 1 55 55 ILE HB H 1 1.669 . . 1 . . . . 55 I HB . 11249 1 594 . 1 1 55 55 ILE HD11 H 1 0.075 . . 1 . . . . 55 I HD11 . 11249 1 595 . 1 1 55 55 ILE HD12 H 1 0.075 . . 1 . . . . 55 I HD11 . 11249 1 596 . 1 1 55 55 ILE HD13 H 1 0.075 . . 1 . . . . 55 I HD11 . 11249 1 597 . 1 1 55 55 ILE HG12 H 1 -0.020 . . 1 . . . . 55 I HG11 . 11249 1 598 . 1 1 55 55 ILE HG13 H 1 0.835 . . 1 . . . . 55 I HG12 . 11249 1 599 . 1 1 55 55 ILE HG21 H 1 0.782 . . 1 . . . . 55 I HG21 . 11249 1 600 . 1 1 55 55 ILE HG22 H 1 0.782 . . 1 . . . . 55 I HG21 . 11249 1 601 . 1 1 55 55 ILE HG23 H 1 0.782 . . 1 . . . . 55 I HG21 . 11249 1 602 . 1 1 55 55 ILE C C 13 175.219 . . 1 . . . . 55 I C . 11249 1 603 . 1 1 55 55 ILE CA C 13 61.779 . . 1 . . . . 55 I CA . 11249 1 604 . 1 1 55 55 ILE CB C 13 37.464 . . 1 . . . . 55 I CB . 11249 1 605 . 1 1 55 55 ILE CD1 C 13 15.035 . . 1 . . . . 55 I CD1 . 11249 1 606 . 1 1 55 55 ILE CG1 C 13 26.022 . . 1 . . . . 55 I CG1 . 11249 1 607 . 1 1 55 55 ILE CG2 C 13 22.163 . . 1 . . . . 55 I CG2 . 11249 1 608 . 1 1 55 55 ILE N N 15 120.294 . . 1 . . . . 55 I N . 11249 1 609 . 1 1 56 56 LEU H H 1 7.878 . . 1 . . . . 56 L HN . 11249 1 610 . 1 1 56 56 LEU HA H 1 4.110 . . 1 . . . . 56 L HA . 11249 1 611 . 1 1 56 56 LEU HB2 H 1 2.003 . . 2 . . . . 56 L HB1 . 11249 1 612 . 1 1 56 56 LEU HB3 H 1 1.605 . . 2 . . . . 56 L HB2 . 11249 1 613 . 1 1 56 56 LEU HD11 H 1 0.900 . . 2 . . . . 56 L HD11 . 11249 1 614 . 1 1 56 56 LEU HD12 H 1 0.900 . . 2 . . . . 56 L HD11 . 11249 1 615 . 1 1 56 56 LEU HD13 H 1 0.900 . . 2 . . . . 56 L HD11 . 11249 1 616 . 1 1 56 56 LEU HD21 H 1 0.857 . . 2 . . . . 56 L HD21 . 11249 1 617 . 1 1 56 56 LEU HD22 H 1 0.857 . . 2 . . . . 56 L HD21 . 11249 1 618 . 1 1 56 56 LEU HD23 H 1 0.857 . . 2 . . . . 56 L HD21 . 11249 1 619 . 1 1 56 56 LEU HG H 1 0.979 . . 1 . . . . 56 L HG . 11249 1 620 . 1 1 56 56 LEU C C 13 173.295 . . 1 . . . . 56 L C . 11249 1 621 . 1 1 56 56 LEU CA C 13 55.785 . . 1 . . . . 56 L CA . 11249 1 622 . 1 1 56 56 LEU CB C 13 41.079 . . 1 . . . . 56 L CB . 11249 1 623 . 1 1 56 56 LEU CD1 C 13 23.701 . . 1 . . . . 56 L CD1 . 11249 1 624 . 1 1 56 56 LEU CD2 C 13 21.896 . . 1 . . . . 56 L CD2 . 11249 1 625 . 1 1 56 56 LEU CG C 13 25.860 . . 1 . . . . 56 L CG . 11249 1 626 . 1 1 56 56 LEU N N 15 116.847 . . 1 . . . . 56 L N . 11249 1 627 . 1 1 57 57 GLU H H 1 7.177 . . 1 . . . . 57 E HN . 11249 1 628 . 1 1 57 57 GLU HA H 1 4.305 . . 1 . . . . 57 E HA . 11249 1 629 . 1 1 57 57 GLU HB2 H 1 1.911 . . 2 . . . . 57 E HB1 . 11249 1 630 . 1 1 57 57 GLU HB3 H 1 2.235 . . 2 . . . . 57 E HB2 . 11249 1 631 . 1 1 57 57 GLU HG2 H 1 2.230 . . 2 . . . . 57 E HG1 . 11249 1 632 . 1 1 57 57 GLU HG3 H 1 2.230 . . 2 . . . . 57 E HG2 . 11249 1 633 . 1 1 57 57 GLU C C 13 175.785 . . 1 . . . . 57 E C . 11249 1 634 . 1 1 57 57 GLU CA C 13 56.459 . . 1 . . . . 57 E CA . 11249 1 635 . 1 1 57 57 GLU CB C 13 30.472 . . 1 . . . . 57 E CB . 11249 1 636 . 1 1 57 57 GLU CG C 13 36.660 . . 1 . . . . 57 E CG . 11249 1 637 . 1 1 57 57 GLU N N 15 114.498 . . 1 . . . . 57 E N . 11249 1 638 . 1 1 58 58 ASN H H 1 6.921 . . 1 . . . . 58 N HN . 11249 1 639 . 1 1 58 58 ASN HA H 1 4.815 . . 1 . . . . 58 N HA . 11249 1 640 . 1 1 58 58 ASN HB2 H 1 2.648 . . 2 . . . . 58 N HB1 . 11249 1 641 . 1 1 58 58 ASN HB3 H 1 2.790 . . 2 . . . . 58 N HB2 . 11249 1 642 . 1 1 58 58 ASN HD21 H 1 7.847 . . 2 . . . . 58 N HD21 . 11249 1 643 . 1 1 58 58 ASN HD22 H 1 6.948 . . 2 . . . . 58 N HD22 . 11249 1 644 . 1 1 58 58 ASN CA C 13 52.675 . . 1 . . . . 58 N CA . 11249 1 645 . 1 1 58 58 ASN CB C 13 39.858 . . 1 . . . . 58 N CB . 11249 1 646 . 1 1 58 58 ASN N N 15 115.243 . . 1 . . . . 58 N N . 11249 1 647 . 1 1 58 58 ASN ND2 N 15 113.055 . . 1 . . . . 58 N ND2 . 11249 1 648 . 1 1 59 59 GLU H H 1 9.000 . . 1 . . . . 59 E HN . 11249 1 649 . 1 1 59 59 GLU HA H 1 4.109 . . 1 . . . . 59 E HA . 11249 1 650 . 1 1 59 59 GLU HB2 H 1 2.060 . . 2 . . . . 59 E HB1 . 11249 1 651 . 1 1 59 59 GLU HB3 H 1 2.060 . . 2 . . . . 59 E HB2 . 11249 1 652 . 1 1 59 59 GLU HG2 H 1 2.234 . . 2 . . . . 59 E HG1 . 11249 1 653 . 1 1 59 59 GLU HG3 H 1 2.358 . . 2 . . . . 59 E HG2 . 11249 1 654 . 1 1 59 59 GLU C C 13 173.409 . . 1 . . . . 59 E C . 11249 1 655 . 1 1 59 59 GLU CA C 13 59.131 . . 1 . . . . 59 E CA . 11249 1 656 . 1 1 59 59 GLU CB C 13 29.750 . . 1 . . . . 59 E CB . 11249 1 657 . 1 1 59 59 GLU CG C 13 35.876 . . 1 . . . . 59 E CG . 11249 1 658 . 1 1 59 59 GLU N N 15 126.647 . . 1 . . . . 59 E N . 11249 1 659 . 1 1 60 60 LEU H H 1 8.108 . . 1 . . . . 60 L HN . 11249 1 660 . 1 1 60 60 LEU HA H 1 4.151 . . 1 . . . . 60 L HA . 11249 1 661 . 1 1 60 60 LEU HB2 H 1 1.609 . . 2 . . . . 60 L HB1 . 11249 1 662 . 1 1 60 60 LEU HB3 H 1 1.790 . . 2 . . . . 60 L HB2 . 11249 1 663 . 1 1 60 60 LEU HD11 H 1 0.974 . . 2 . . . . 60 L HD11 . 11249 1 664 . 1 1 60 60 LEU HD12 H 1 0.974 . . 2 . . . . 60 L HD11 . 11249 1 665 . 1 1 60 60 LEU HD13 H 1 0.974 . . 2 . . . . 60 L HD11 . 11249 1 666 . 1 1 60 60 LEU HD21 H 1 0.974 . . 2 . . . . 60 L HD21 . 11249 1 667 . 1 1 60 60 LEU HD22 H 1 0.974 . . 2 . . . . 60 L HD21 . 11249 1 668 . 1 1 60 60 LEU HD23 H 1 0.974 . . 2 . . . . 60 L HD21 . 11249 1 669 . 1 1 60 60 LEU HG H 1 1.697 . . 1 . . . . 60 L HG . 11249 1 670 . 1 1 60 60 LEU C C 13 171.141 . . 1 . . . . 60 L C . 11249 1 671 . 1 1 60 60 LEU CA C 13 58.060 . . 1 . . . . 60 L CA . 11249 1 672 . 1 1 60 60 LEU CB C 13 41.318 . . 1 . . . . 60 L CB . 11249 1 673 . 1 1 60 60 LEU CD1 C 13 24.908 . . 1 . . . . 60 L CD1 . 11249 1 674 . 1 1 60 60 LEU CD2 C 13 24.908 . . 1 . . . . 60 L CD2 . 11249 1 675 . 1 1 60 60 LEU CG C 13 27.090 . . 1 . . . . 60 L CG . 11249 1 676 . 1 1 60 60 LEU N N 15 119.584 . . 1 . . . . 60 L N . 11249 1 677 . 1 1 61 61 LEU H H 1 7.540 . . 1 . . . . 61 L HN . 11249 1 678 . 1 1 61 61 LEU HA H 1 3.919 . . 1 . . . . 61 L HA . 11249 1 679 . 1 1 61 61 LEU HB2 H 1 1.610 . . 2 . . . . 61 L HB1 . 11249 1 680 . 1 1 61 61 LEU HB3 H 1 1.610 . . 2 . . . . 61 L HB2 . 11249 1 681 . 1 1 61 61 LEU HD11 H 1 0.796 . . 2 . . . . 61 L HD11 . 11249 1 682 . 1 1 61 61 LEU HD12 H 1 0.796 . . 2 . . . . 61 L HD11 . 11249 1 683 . 1 1 61 61 LEU HD13 H 1 0.796 . . 2 . . . . 61 L HD11 . 11249 1 684 . 1 1 61 61 LEU HD21 H 1 0.825 . . 2 . . . . 61 L HD21 . 11249 1 685 . 1 1 61 61 LEU HD22 H 1 0.825 . . 2 . . . . 61 L HD21 . 11249 1 686 . 1 1 61 61 LEU HD23 H 1 0.825 . . 2 . . . . 61 L HD21 . 11249 1 687 . 1 1 61 61 LEU HG H 1 1.526 . . 1 . . . . 61 L HG . 11249 1 688 . 1 1 61 61 LEU C C 13 174.103 . . 1 . . . . 61 L C . 11249 1 689 . 1 1 61 61 LEU CA C 13 57.810 . . 1 . . . . 61 L CA . 11249 1 690 . 1 1 61 61 LEU CB C 13 41.907 . . 1 . . . . 61 L CB . 11249 1 691 . 1 1 61 61 LEU CD1 C 13 24.878 . . 1 . . . . 61 L CD1 . 11249 1 692 . 1 1 61 61 LEU CD2 C 13 25.007 . . 1 . . . . 61 L CD2 . 11249 1 693 . 1 1 61 61 LEU CG C 13 27.061 . . 1 . . . . 61 L CG . 11249 1 694 . 1 1 61 61 LEU N N 15 119.678 . . 1 . . . . 61 L N . 11249 1 695 . 1 1 62 62 ARG H H 1 8.011 . . 1 . . . . 62 R HN . 11249 1 696 . 1 1 62 62 ARG HA H 1 3.708 . . 1 . . . . 62 R HA . 11249 1 697 . 1 1 62 62 ARG HB2 H 1 2.062 . . 2 . . . . 62 R HB1 . 11249 1 698 . 1 1 62 62 ARG HB3 H 1 2.062 . . 2 . . . . 62 R HB2 . 11249 1 699 . 1 1 62 62 ARG HD2 H 1 2.129 . . 2 . . . . 62 R HD1 . 11249 1 700 . 1 1 62 62 ARG HD3 H 1 2.129 . . 2 . . . . 62 R HD2 . 11249 1 701 . 1 1 62 62 ARG HG2 H 1 2.273 . . 2 . . . . 62 R HG1 . 11249 1 702 . 1 1 62 62 ARG HG3 H 1 2.444 . . 2 . . . . 62 R HG2 . 11249 1 703 . 1 1 62 62 ARG C C 13 174.712 . . 1 . . . . 62 R C . 11249 1 704 . 1 1 62 62 ARG CA C 13 60.047 . . 1 . . . . 62 R CA . 11249 1 705 . 1 1 62 62 ARG CB C 13 31.215 . . 1 . . . . 62 R CB . 11249 1 706 . 1 1 62 62 ARG CD C 13 29.289 . . 1 . . . . 62 R CD . 11249 1 707 . 1 1 62 62 ARG CG C 13 36.685 . . 1 . . . . 62 R CG . 11249 1 708 . 1 1 62 62 ARG N N 15 119.221 . . 1 . . . . 62 R N . 11249 1 709 . 1 1 63 63 GLN H H 1 8.063 . . 1 . . . . 63 Q HN . 11249 1 710 . 1 1 63 63 GLN HA H 1 4.302 . . 1 . . . . 63 Q HA . 11249 1 711 . 1 1 63 63 GLN HB2 H 1 2.095 . . 2 . . . . 63 Q HB1 . 11249 1 712 . 1 1 63 63 GLN HB3 H 1 2.137 . . 2 . . . . 63 Q HB2 . 11249 1 713 . 1 1 63 63 GLN HE21 H 1 7.878 . . 2 . . . . 63 Q HE21 . 11249 1 714 . 1 1 63 63 GLN HE22 H 1 6.954 . . 2 . . . . 63 Q HE22 . 11249 1 715 . 1 1 63 63 GLN HG2 H 1 2.600 . . 2 . . . . 63 Q HG1 . 11249 1 716 . 1 1 63 63 GLN HG3 H 1 2.600 . . 2 . . . . 63 Q HG2 . 11249 1 717 . 1 1 63 63 GLN C C 13 171.237 . . 1 . . . . 63 Q C . 11249 1 718 . 1 1 63 63 GLN CA C 13 57.402 . . 1 . . . . 63 Q CA . 11249 1 719 . 1 1 63 63 GLN CB C 13 28.081 . . 1 . . . . 63 Q CB . 11249 1 720 . 1 1 63 63 GLN CG C 13 33.111 . . 1 . . . . 63 Q CG . 11249 1 721 . 1 1 63 63 GLN N N 15 112.188 . . 1 . . . . 63 Q N . 11249 1 722 . 1 1 63 63 GLN NE2 N 15 112.475 . . 1 . . . . 63 Q NE2 . 11249 1 723 . 1 1 64 64 GLY H H 1 8.489 . . 1 . . . . 64 G HN . 11249 1 724 . 1 1 64 64 GLY HA2 H 1 3.630 . . 2 . . . . 64 G HA1 . 11249 1 725 . 1 1 64 64 GLY HA3 H 1 3.914 . . 2 . . . . 64 G HA2 . 11249 1 726 . 1 1 64 64 GLY C C 13 175.459 . . 1 . . . . 64 G C . 11249 1 727 . 1 1 64 64 GLY CA C 13 47.418 . . 1 . . . . 64 G CA . 11249 1 728 . 1 1 64 64 GLY N N 15 108.782 . . 1 . . . . 64 G N . 11249 1 729 . 1 1 65 65 LEU H H 1 8.795 . . 1 . . . . 65 L HN . 11249 1 730 . 1 1 65 65 LEU HA H 1 4.042 . . 1 . . . . 65 L HA . 11249 1 731 . 1 1 65 65 LEU HB2 H 1 1.674 . . 2 . . . . 65 L HB1 . 11249 1 732 . 1 1 65 65 LEU HB3 H 1 1.996 . . 2 . . . . 65 L HB2 . 11249 1 733 . 1 1 65 65 LEU HD11 H 1 0.205 . . 2 . . . . 65 L HD11 . 11249 1 734 . 1 1 65 65 LEU HD12 H 1 0.205 . . 2 . . . . 65 L HD11 . 11249 1 735 . 1 1 65 65 LEU HD13 H 1 0.205 . . 2 . . . . 65 L HD11 . 11249 1 736 . 1 1 65 65 LEU HD21 H 1 0.214 . . 2 . . . . 65 L HD21 . 11249 1 737 . 1 1 65 65 LEU HD22 H 1 0.214 . . 2 . . . . 65 L HD21 . 11249 1 738 . 1 1 65 65 LEU HD23 H 1 0.214 . . 2 . . . . 65 L HD21 . 11249 1 739 . 1 1 65 65 LEU HG H 1 1.295 . . 1 . . . . 65 L HG . 11249 1 740 . 1 1 65 65 LEU C C 13 172.687 . . 1 . . . . 65 L C . 11249 1 741 . 1 1 65 65 LEU CA C 13 57.779 . . 1 . . . . 65 L CA . 11249 1 742 . 1 1 65 65 LEU CB C 13 42.010 . . 1 . . . . 65 L CB . 11249 1 743 . 1 1 65 65 LEU CD1 C 13 23.524 . . 1 . . . . 65 L CD1 . 11249 1 744 . 1 1 65 65 LEU CD2 C 13 25.776 . . 1 . . . . 65 L CD2 . 11249 1 745 . 1 1 65 65 LEU CG C 13 27.668 . . 1 . . . . 65 L CG . 11249 1 746 . 1 1 65 65 LEU N N 15 122.037 . . 1 . . . . 65 L N . 11249 1 747 . 1 1 66 66 LYS H H 1 7.217 . . 1 . . . . 66 K HN . 11249 1 748 . 1 1 66 66 LYS HA H 1 4.558 . . 1 . . . . 66 K HA . 11249 1 749 . 1 1 66 66 LYS HB2 H 1 1.760 . . 2 . . . . 66 K HB1 . 11249 1 750 . 1 1 66 66 LYS HB3 H 1 1.938 . . 2 . . . . 66 K HB2 . 11249 1 751 . 1 1 66 66 LYS HD2 H 1 1.665 . . 2 . . . . 66 K HD1 . 11249 1 752 . 1 1 66 66 LYS HD3 H 1 1.665 . . 2 . . . . 66 K HD2 . 11249 1 753 . 1 1 66 66 LYS HE2 H 1 2.942 . . 2 . . . . 66 K HE1 . 11249 1 754 . 1 1 66 66 LYS HE3 H 1 2.998 . . 2 . . . . 66 K HE2 . 11249 1 755 . 1 1 66 66 LYS HG2 H 1 1.411 . . 2 . . . . 66 K HG1 . 11249 1 756 . 1 1 66 66 LYS HG3 H 1 1.546 . . 2 . . . . 66 K HG2 . 11249 1 757 . 1 1 66 66 LYS C C 13 171.705 . . 1 . . . . 66 K C . 11249 1 758 . 1 1 66 66 LYS CA C 13 59.005 . . 1 . . . . 66 K CA . 11249 1 759 . 1 1 66 66 LYS CB C 13 32.407 . . 1 . . . . 66 K CB . 11249 1 760 . 1 1 66 66 LYS CD C 13 29.385 . . 1 . . . . 66 K CD . 11249 1 761 . 1 1 66 66 LYS CE C 13 42.016 . . 1 . . . . 66 K CE . 11249 1 762 . 1 1 66 66 LYS CG C 13 25.105 . . 1 . . . . 66 K CG . 11249 1 763 . 1 1 66 66 LYS N N 15 117.482 . . 1 . . . . 66 K N . 11249 1 764 . 1 1 67 67 GLU H H 1 6.937 . . 1 . . . . 67 E HN . 11249 1 765 . 1 1 67 67 GLU HA H 1 4.195 . . 1 . . . . 67 E HA . 11249 1 766 . 1 1 67 67 GLU HB2 H 1 2.140 . . 2 . . . . 67 E HB1 . 11249 1 767 . 1 1 67 67 GLU HB3 H 1 2.140 . . 2 . . . . 67 E HB2 . 11249 1 768 . 1 1 67 67 GLU HG2 H 1 2.233 . . 2 . . . . 67 E HG1 . 11249 1 769 . 1 1 67 67 GLU HG3 H 1 2.364 . . 2 . . . . 67 E HG2 . 11249 1 770 . 1 1 67 67 GLU C C 13 172.727 . . 1 . . . . 67 E C . 11249 1 771 . 1 1 67 67 GLU CA C 13 58.243 . . 1 . . . . 67 E CA . 11249 1 772 . 1 1 67 67 GLU CB C 13 30.550 . . 1 . . . . 67 E CB . 11249 1 773 . 1 1 67 67 GLU CG C 13 36.354 . . 1 . . . . 67 E CG . 11249 1 774 . 1 1 67 67 GLU N N 15 117.163 . . 1 . . . . 67 E N . 11249 1 775 . 1 1 68 68 TYR H H 1 8.959 . . 1 . . . . 68 Y HN . 11249 1 776 . 1 1 68 68 TYR HA H 1 4.001 . . 1 . . . . 68 Y HA . 11249 1 777 . 1 1 68 68 TYR HB2 H 1 2.982 . . 2 . . . . 68 Y HB1 . 11249 1 778 . 1 1 68 68 TYR HB3 H 1 2.982 . . 2 . . . . 68 Y HB2 . 11249 1 779 . 1 1 68 68 TYR HD1 H 1 6.947 . . 3 . . . . 68 Y HD1 . 11249 1 780 . 1 1 68 68 TYR C C 13 174.092 . . 1 . . . . 68 Y C . 11249 1 781 . 1 1 68 68 TYR CA C 13 61.580 . . 1 . . . . 68 Y CA . 11249 1 782 . 1 1 68 68 TYR CB C 13 40.790 . . 1 . . . . 68 Y CB . 11249 1 783 . 1 1 68 68 TYR N N 15 122.251 . . 1 . . . . 68 Y N . 11249 1 784 . 1 1 69 69 SER H H 1 8.512 . . 1 . . . . 69 S HN . 11249 1 785 . 1 1 69 69 SER HA H 1 4.210 . . 1 . . . . 69 S HA . 11249 1 786 . 1 1 69 69 SER HB2 H 1 3.152 . . 2 . . . . 69 S HB1 . 11249 1 787 . 1 1 69 69 SER HB3 H 1 3.490 . . 2 . . . . 69 S HB2 . 11249 1 788 . 1 1 69 69 SER C C 13 178.464 . . 1 . . . . 69 S C . 11249 1 789 . 1 1 69 69 SER CA C 13 57.051 . . 1 . . . . 69 S CA . 11249 1 790 . 1 1 69 69 SER CB C 13 63.671 . . 1 . . . . 69 S CB . 11249 1 791 . 1 1 69 69 SER N N 15 111.256 . . 1 . . . . 69 S N . 11249 1 792 . 1 1 70 70 SER H H 1 7.338 . . 1 . . . . 70 S HN . 11249 1 793 . 1 1 70 70 SER HA H 1 3.901 . . 1 . . . . 70 S HA . 11249 1 794 . 1 1 70 70 SER HB2 H 1 4.003 . . 2 . . . . 70 S HB1 . 11249 1 795 . 1 1 70 70 SER HB3 H 1 4.063 . . 2 . . . . 70 S HB2 . 11249 1 796 . 1 1 70 70 SER HG H 1 4.554 . . 1 . . . . 70 S HG . 11249 1 797 . 1 1 70 70 SER C C 13 178.475 . . 1 . . . . 70 S C . 11249 1 798 . 1 1 70 70 SER CA C 13 58.856 . . 1 . . . . 70 S CA . 11249 1 799 . 1 1 70 70 SER CB C 13 61.785 . . 1 . . . . 70 S CB . 11249 1 800 . 1 1 70 70 SER N N 15 114.017 . . 1 . . . . 70 S N . 11249 1 801 . 1 1 71 71 TRP H H 1 7.668 . . 1 . . . . 71 W HN . 11249 1 802 . 1 1 71 71 TRP HA H 1 5.068 . . 1 . . . . 71 W HA . 11249 1 803 . 1 1 71 71 TRP HB2 H 1 2.428 . . 2 . . . . 71 W HB1 . 11249 1 804 . 1 1 71 71 TRP HB3 H 1 2.655 . . 2 . . . . 71 W HB2 . 11249 1 805 . 1 1 71 71 TRP CA C 13 53.250 . . 1 . . . . 71 W CA . 11249 1 806 . 1 1 71 71 TRP CB C 13 32.326 . . 1 . . . . 71 W CB . 11249 1 807 . 1 1 71 71 TRP N N 15 120.495 . . 1 . . . . 71 W N . 11249 1 808 . 1 1 72 72 PRO HA H 1 4.186 . . 1 . . . . 72 P HA . 11249 1 809 . 1 1 72 72 PRO HB2 H 1 1.899 . . 2 . . . . 72 P HB1 . 11249 1 810 . 1 1 72 72 PRO HB3 H 1 2.011 . . 2 . . . . 72 P HB2 . 11249 1 811 . 1 1 72 72 PRO HD2 H 1 3.235 . . 2 . . . . 72 P HD1 . 11249 1 812 . 1 1 72 72 PRO HD3 H 1 2.414 . . 2 . . . . 72 P HD2 . 11249 1 813 . 1 1 72 72 PRO HG2 H 1 1.332 . . 2 . . . . 72 P HG1 . 11249 1 814 . 1 1 72 72 PRO HG3 H 1 1.689 . . 2 . . . . 72 P HG2 . 11249 1 815 . 1 1 72 72 PRO CA C 13 64.111 . . 1 . . . . 72 P CA . 11249 1 816 . 1 1 72 72 PRO CB C 13 32.297 . . 1 . . . . 72 P CB . 11249 1 817 . 1 1 72 72 PRO CD C 13 50.220 . . 1 . . . . 72 P CD . 11249 1 818 . 1 1 72 72 PRO CG C 13 26.361 . . 1 . . . . 72 P CG . 11249 1 819 . 1 1 74 74 PHE HA H 1 4.600 . . 1 . . . . 74 F HA . 11249 1 820 . 1 1 74 74 PHE HB2 H 1 2.729 . . 2 . . . . 74 F HB1 . 11249 1 821 . 1 1 74 74 PHE HB3 H 1 3.002 . . 2 . . . . 74 F HB2 . 11249 1 822 . 1 1 74 74 PHE CA C 13 56.831 . . 1 . . . . 74 F CA . 11249 1 823 . 1 1 74 74 PHE CB C 13 40.601 . . 1 . . . . 74 F CB . 11249 1 824 . 1 1 75 75 PRO HA H 1 5.490 . . 1 . . . . 75 P HA . 11249 1 825 . 1 1 75 75 PRO HB2 H 1 2.384 . . 2 . . . . 75 P HB1 . 11249 1 826 . 1 1 75 75 PRO HB3 H 1 2.688 . . 2 . . . . 75 P HB2 . 11249 1 827 . 1 1 75 75 PRO HD2 H 1 3.644 . . 2 . . . . 75 P HD1 . 11249 1 828 . 1 1 75 75 PRO HD3 H 1 3.997 . . 2 . . . . 75 P HD2 . 11249 1 829 . 1 1 75 75 PRO HG2 H 1 1.852 . . 2 . . . . 75 P HG1 . 11249 1 830 . 1 1 75 75 PRO HG3 H 1 2.060 . . 2 . . . . 75 P HG2 . 11249 1 831 . 1 1 75 75 PRO C C 13 175.750 . . 1 . . . . 75 P C . 11249 1 832 . 1 1 75 75 PRO CA C 13 62.366 . . 1 . . . . 75 P CA . 11249 1 833 . 1 1 75 75 PRO CB C 13 36.748 . . 1 . . . . 75 P CB . 11249 1 834 . 1 1 75 75 PRO CD C 13 51.492 . . 1 . . . . 75 P CD . 11249 1 835 . 1 1 75 75 PRO CG C 13 24.773 . . 1 . . . . 75 P CG . 11249 1 836 . 1 1 76 76 GLN H H 1 9.419 . . 1 . . . . 76 Q HN . 11249 1 837 . 1 1 76 76 GLN HA H 1 4.857 . . 1 . . . . 76 Q HA . 11249 1 838 . 1 1 76 76 GLN HB2 H 1 2.506 . . 2 . . . . 76 Q HB2 . 11249 1 839 . 1 1 76 76 GLN HE21 H 1 7.409 . . 2 . . . . 76 Q HE21 . 11249 1 840 . 1 1 76 76 GLN HE22 H 1 6.891 . . 2 . . . . 76 Q HE22 . 11249 1 841 . 1 1 76 76 GLN C C 13 178.436 . . 1 . . . . 76 Q C . 11249 1 842 . 1 1 76 76 GLN CA C 13 56.470 . . 1 . . . . 76 Q CA . 11249 1 843 . 1 1 76 76 GLN CB C 13 32.357 . . 1 . . . . 76 Q CB . 11249 1 844 . 1 1 76 76 GLN CG C 13 34.187 . . 1 . . . . 76 Q CG . 11249 1 845 . 1 1 76 76 GLN N N 15 117.853 . . 1 . . . . 76 Q N . 11249 1 846 . 1 1 76 76 GLN NE2 N 15 111.534 . . 1 . . . . 76 Q NE2 . 11249 1 847 . 1 1 77 77 LEU H H 1 8.562 . . 1 . . . . 77 L HN . 11249 1 848 . 1 1 77 77 LEU HA H 1 5.331 . . 1 . . . . 77 L HA . 11249 1 849 . 1 1 77 77 LEU HB2 H 1 1.139 . . 2 . . . . 77 L HB1 . 11249 1 850 . 1 1 77 77 LEU HB3 H 1 2.020 . . 2 . . . . 77 L HB2 . 11249 1 851 . 1 1 77 77 LEU HD11 H 1 0.603 . . 2 . . . . 77 L HD11 . 11249 1 852 . 1 1 77 77 LEU HD12 H 1 0.603 . . 2 . . . . 77 L HD11 . 11249 1 853 . 1 1 77 77 LEU HD13 H 1 0.603 . . 2 . . . . 77 L HD11 . 11249 1 854 . 1 1 77 77 LEU HD21 H 1 1.241 . . 2 . . . . 77 L HD21 . 11249 1 855 . 1 1 77 77 LEU HD22 H 1 1.241 . . 2 . . . . 77 L HD21 . 11249 1 856 . 1 1 77 77 LEU HD23 H 1 1.241 . . 2 . . . . 77 L HD21 . 11249 1 857 . 1 1 77 77 LEU HG H 1 0.764 . . 1 . . . . 77 L HG . 11249 1 858 . 1 1 77 77 LEU C C 13 177.732 . . 1 . . . . 77 L C . 11249 1 859 . 1 1 77 77 LEU CA C 13 54.144 . . 1 . . . . 77 L CA . 11249 1 860 . 1 1 77 77 LEU CB C 13 44.614 . . 1 . . . . 77 L CB . 11249 1 861 . 1 1 77 77 LEU CD1 C 13 27.222 . . 1 . . . . 77 L CD1 . 11249 1 862 . 1 1 77 77 LEU CD2 C 13 27.532 . . 1 . . . . 77 L CD2 . 11249 1 863 . 1 1 77 77 LEU CG C 13 24.714 . . 1 . . . . 77 L CG . 11249 1 864 . 1 1 77 77 LEU N N 15 127.030 . . 1 . . . . 77 L N . 11249 1 865 . 1 1 78 78 TYR H H 1 9.880 . . 1 . . . . 78 Y HN . 11249 1 866 . 1 1 78 78 TYR HA H 1 5.066 . . 1 . . . . 78 Y HA . 11249 1 867 . 1 1 78 78 TYR HB2 H 1 2.933 . . 2 . . . . 78 Y HB1 . 11249 1 868 . 1 1 78 78 TYR HB3 H 1 3.268 . . 2 . . . . 78 Y HB2 . 11249 1 869 . 1 1 78 78 TYR C C 13 176.984 . . 1 . . . . 78 Y C . 11249 1 870 . 1 1 78 78 TYR CA C 13 57.817 . . 1 . . . . 78 Y CA . 11249 1 871 . 1 1 78 78 TYR CB C 13 41.633 . . 1 . . . . 78 Y CB . 11249 1 872 . 1 1 78 78 TYR N N 15 130.007 . . 1 . . . . 78 Y N . 11249 1 873 . 1 1 79 79 ILE H H 1 8.592 . . 1 . . . . 79 I HN . 11249 1 874 . 1 1 79 79 ILE HA H 1 5.004 . . 1 . . . . 79 I HA . 11249 1 875 . 1 1 79 79 ILE HB H 1 1.679 . . 1 . . . . 79 I HB . 11249 1 876 . 1 1 79 79 ILE HD11 H 1 0.114 . . 1 . . . . 79 I HD11 . 11249 1 877 . 1 1 79 79 ILE HD12 H 1 0.114 . . 1 . . . . 79 I HD11 . 11249 1 878 . 1 1 79 79 ILE HD13 H 1 0.114 . . 1 . . . . 79 I HD11 . 11249 1 879 . 1 1 79 79 ILE HG12 H 1 0.779 . . 1 . . . . 79 I HG11 . 11249 1 880 . 1 1 79 79 ILE HG13 H 1 1.272 . . 1 . . . . 79 I HG12 . 11249 1 881 . 1 1 79 79 ILE HG21 H 1 0.744 . . 1 . . . . 79 I HG21 . 11249 1 882 . 1 1 79 79 ILE HG22 H 1 0.744 . . 1 . . . . 79 I HG21 . 11249 1 883 . 1 1 79 79 ILE HG23 H 1 0.744 . . 1 . . . . 79 I HG21 . 11249 1 884 . 1 1 79 79 ILE C C 13 174.481 . . 1 . . . . 79 I C . 11249 1 885 . 1 1 79 79 ILE CA C 13 60.090 . . 1 . . . . 79 I CA . 11249 1 886 . 1 1 79 79 ILE CB C 13 41.578 . . 1 . . . . 79 I CB . 11249 1 887 . 1 1 79 79 ILE CD1 C 13 13.547 . . 1 . . . . 79 I CD1 . 11249 1 888 . 1 1 79 79 ILE CG1 C 13 27.841 . . 1 . . . . 79 I CG1 . 11249 1 889 . 1 1 79 79 ILE CG2 C 13 17.732 . . 1 . . . . 79 I CG2 . 11249 1 890 . 1 1 79 79 ILE N N 15 118.107 . . 1 . . . . 79 I N . 11249 1 891 . 1 1 80 80 ASP H H 1 10.596 . . 1 . . . . 80 D HN . 11249 1 892 . 1 1 80 80 ASP HA H 1 4.627 . . 1 . . . . 80 D HA . 11249 1 893 . 1 1 80 80 ASP HB2 H 1 2.281 . . 2 . . . . 80 D HB1 . 11249 1 894 . 1 1 80 80 ASP HB3 H 1 3.411 . . 2 . . . . 80 D HB2 . 11249 1 895 . 1 1 80 80 ASP C C 13 175.337 . . 1 . . . . 80 D C . 11249 1 896 . 1 1 80 80 ASP CA C 13 54.702 . . 1 . . . . 80 D CA . 11249 1 897 . 1 1 80 80 ASP CB C 13 40.800 . . 1 . . . . 80 D CB . 11249 1 898 . 1 1 80 80 ASP N N 15 130.742 . . 1 . . . . 80 D N . 11249 1 899 . 1 1 81 81 GLY H H 1 9.552 . . 1 . . . . 81 G HN . 11249 1 900 . 1 1 81 81 GLY HA2 H 1 3.603 . . 2 . . . . 81 G HA1 . 11249 1 901 . 1 1 81 81 GLY HA3 H 1 4.198 . . 2 . . . . 81 G HA2 . 11249 1 902 . 1 1 81 81 GLY C C 13 178.210 . . 1 . . . . 81 G C . 11249 1 903 . 1 1 81 81 GLY CA C 13 45.476 . . 1 . . . . 81 G CA . 11249 1 904 . 1 1 81 81 GLY N N 15 103.922 . . 1 . . . . 81 G N . 11249 1 905 . 1 1 82 82 GLU H H 1 7.863 . . 1 . . . . 82 E HN . 11249 1 906 . 1 1 82 82 GLU HA H 1 4.868 . . 1 . . . . 82 E HA . 11249 1 907 . 1 1 82 82 GLU HB2 H 1 1.944 . . 2 . . . . 82 E HB1 . 11249 1 908 . 1 1 82 82 GLU HB3 H 1 2.073 . . 2 . . . . 82 E HB2 . 11249 1 909 . 1 1 82 82 GLU HG2 H 1 2.243 . . 2 . . . . 82 E HG1 . 11249 1 910 . 1 1 82 82 GLU HG3 H 1 2.357 . . 2 . . . . 82 E HG2 . 11249 1 911 . 1 1 82 82 GLU C C 13 176.195 . . 1 . . . . 82 E C . 11249 1 912 . 1 1 82 82 GLU CA C 13 54.152 . . 1 . . . . 82 E CA . 11249 1 913 . 1 1 82 82 GLU CB C 13 32.645 . . 1 . . . . 82 E CB . 11249 1 914 . 1 1 82 82 GLU CG C 13 35.852 . . 1 . . . . 82 E CG . 11249 1 915 . 1 1 82 82 GLU N N 15 119.018 . . 1 . . . . 82 E N . 11249 1 916 . 1 1 83 83 PHE H H 1 9.040 . . 1 . . . . 83 F HN . 11249 1 917 . 1 1 83 83 PHE HA H 1 3.033 . . 1 . . . . 83 F HA . 11249 1 918 . 1 1 83 83 PHE HB2 H 1 2.659 . . 2 . . . . 83 F HB1 . 11249 1 919 . 1 1 83 83 PHE HB3 H 1 2.788 . . 2 . . . . 83 F HB2 . 11249 1 920 . 1 1 83 83 PHE HD1 H 1 6.729 . . 3 . . . . 83 F HD1 . 11249 1 921 . 1 1 83 83 PHE C C 13 177.434 . . 1 . . . . 83 F C . 11249 1 922 . 1 1 83 83 PHE CA C 13 58.480 . . 1 . . . . 83 F CA . 11249 1 923 . 1 1 83 83 PHE CB C 13 38.143 . . 1 . . . . 83 F CB . 11249 1 924 . 1 1 83 83 PHE N N 15 126.468 . . 1 . . . . 83 F N . 11249 1 925 . 1 1 84 84 PHE H H 1 9.067 . . 1 . . . . 84 F HN . 11249 1 926 . 1 1 84 84 PHE HA H 1 4.123 . . 1 . . . . 84 F HA . 11249 1 927 . 1 1 84 84 PHE HB2 H 1 2.432 . . 2 . . . . 84 F HB1 . 11249 1 928 . 1 1 84 84 PHE HB3 H 1 2.715 . . 2 . . . . 84 F HB2 . 11249 1 929 . 1 1 84 84 PHE CA C 13 59.530 . . 1 . . . . 84 F CA . 11249 1 930 . 1 1 84 84 PHE CB C 13 41.343 . . 1 . . . . 84 F CB . 11249 1 931 . 1 1 84 84 PHE N N 15 131.329 . . 1 . . . . 84 F N . 11249 1 932 . 1 1 85 85 GLY H H 1 5.958 . . 1 . . . . 85 G HN . 11249 1 933 . 1 1 85 85 GLY HA2 H 1 2.529 . . 2 . . . . 85 G HA1 . 11249 1 934 . 1 1 85 85 GLY HA3 H 1 3.464 . . 2 . . . . 85 G HA2 . 11249 1 935 . 1 1 85 85 GLY CA C 13 45.400 . . 1 . . . . 85 G CA . 11249 1 936 . 1 1 85 85 GLY N N 15 99.007 . . 1 . . . . 85 G N . 11249 1 937 . 1 1 87 87 CYS HA H 1 3.867 . . 1 . . . . 87 C HA . 11249 1 938 . 1 1 87 87 CYS HB2 H 1 2.573 . . 2 . . . . 87 C HB1 . 11249 1 939 . 1 1 87 87 CYS HB3 H 1 3.130 . . 2 . . . . 87 C HB2 . 11249 1 940 . 1 1 87 87 CYS CA C 13 63.458 . . 1 . . . . 87 C CA . 11249 1 941 . 1 1 87 87 CYS CB C 13 27.107 . . 1 . . . . 87 C CB . 11249 1 942 . 1 1 88 88 ASP HA H 1 4.416 . . 1 . . . . 88 D HA . 11249 1 943 . 1 1 88 88 ASP HB2 H 1 2.798 . . 2 . . . . 88 D HB1 . 11249 1 944 . 1 1 88 88 ASP HB3 H 1 2.798 . . 2 . . . . 88 D HB2 . 11249 1 945 . 1 1 88 88 ASP C C 13 172.029 . . 1 . . . . 88 D C . 11249 1 946 . 1 1 88 88 ASP CA C 13 58.386 . . 1 . . . . 88 D CA . 11249 1 947 . 1 1 88 88 ASP CB C 13 39.682 . . 1 . . . . 88 D CB . 11249 1 948 . 1 1 89 89 ILE H H 1 8.392 . . 1 . . . . 89 I HN . 11249 1 949 . 1 1 89 89 ILE HA H 1 3.772 . . 1 . . . . 89 I HA . 11249 1 950 . 1 1 89 89 ILE HB H 1 1.338 . . 1 . . . . 89 I HB . 11249 1 951 . 1 1 89 89 ILE HD11 H 1 0.811 . . 1 . . . . 89 I HD11 . 11249 1 952 . 1 1 89 89 ILE HD12 H 1 0.811 . . 1 . . . . 89 I HD11 . 11249 1 953 . 1 1 89 89 ILE HD13 H 1 0.811 . . 1 . . . . 89 I HD11 . 11249 1 954 . 1 1 89 89 ILE HG12 H 1 1.164 . . 1 . . . . 89 I HG11 . 11249 1 955 . 1 1 89 89 ILE HG13 H 1 1.612 . . 1 . . . . 89 I HG12 . 11249 1 956 . 1 1 89 89 ILE HG21 H 1 0.587 . . 1 . . . . 89 I HG21 . 11249 1 957 . 1 1 89 89 ILE HG22 H 1 0.587 . . 1 . . . . 89 I HG21 . 11249 1 958 . 1 1 89 89 ILE HG23 H 1 0.587 . . 1 . . . . 89 I HG21 . 11249 1 959 . 1 1 89 89 ILE C C 13 173.255 . . 1 . . . . 89 I C . 11249 1 960 . 1 1 89 89 ILE CA C 13 64.327 . . 1 . . . . 89 I CA . 11249 1 961 . 1 1 89 89 ILE CB C 13 38.809 . . 1 . . . . 89 I CB . 11249 1 962 . 1 1 89 89 ILE CD1 C 13 13.617 . . 1 . . . . 89 I CD1 . 11249 1 963 . 1 1 89 89 ILE CG1 C 13 29.804 . . 1 . . . . 89 I CG1 . 11249 1 964 . 1 1 89 89 ILE CG2 C 13 17.170 . . 1 . . . . 89 I CG2 . 11249 1 965 . 1 1 89 89 ILE N N 15 119.979 . . 1 . . . . 89 I N . 11249 1 966 . 1 1 90 90 THR H H 1 7.814 . . 1 . . . . 90 T HN . 11249 1 967 . 1 1 90 90 THR HA H 1 3.837 . . 1 . . . . 90 T HA . 11249 1 968 . 1 1 90 90 THR HB H 1 4.321 . . 1 . . . . 90 T HB . 11249 1 969 . 1 1 90 90 THR HG21 H 1 1.055 . . 1 . . . . 90 T HG21 . 11249 1 970 . 1 1 90 90 THR HG22 H 1 1.055 . . 1 . . . . 90 T HG21 . 11249 1 971 . 1 1 90 90 THR HG23 H 1 1.055 . . 1 . . . . 90 T HG21 . 11249 1 972 . 1 1 90 90 THR C C 13 175.646 . . 1 . . . . 90 T C . 11249 1 973 . 1 1 90 90 THR CA C 13 69.328 . . 1 . . . . 90 T CA . 11249 1 974 . 1 1 90 90 THR CB C 13 67.296 . . 1 . . . . 90 T CB . 11249 1 975 . 1 1 90 90 THR CG2 C 13 21.951 . . 1 . . . . 90 T CG2 . 11249 1 976 . 1 1 90 90 THR N N 15 119.178 . . 1 . . . . 90 T N . 11249 1 977 . 1 1 91 91 VAL H H 1 8.924 . . 1 . . . . 91 V HN . 11249 1 978 . 1 1 91 91 VAL HA H 1 3.575 . . 1 . . . . 91 V HA . 11249 1 979 . 1 1 91 91 VAL HB H 1 2.275 . . 1 . . . . 91 V HB . 11249 1 980 . 1 1 91 91 VAL HG11 H 1 1.039 . . 2 . . . . 91 V HG11 . 11249 1 981 . 1 1 91 91 VAL HG12 H 1 1.039 . . 2 . . . . 91 V HG11 . 11249 1 982 . 1 1 91 91 VAL HG13 H 1 1.039 . . 2 . . . . 91 V HG11 . 11249 1 983 . 1 1 91 91 VAL HG21 H 1 1.092 . . 2 . . . . 91 V HG21 . 11249 1 984 . 1 1 91 91 VAL HG22 H 1 1.092 . . 2 . . . . 91 V HG21 . 11249 1 985 . 1 1 91 91 VAL HG23 H 1 1.092 . . 2 . . . . 91 V HG21 . 11249 1 986 . 1 1 91 91 VAL CA C 13 67.376 . . 1 . . . . 91 V CA . 11249 1 987 . 1 1 91 91 VAL CB C 13 31.671 . . 1 . . . . 91 V CB . 11249 1 988 . 1 1 91 91 VAL CG1 C 13 21.441 . . 1 . . . . 91 V CG1 . 11249 1 989 . 1 1 91 91 VAL CG2 C 13 23.902 . . 1 . . . . 91 V CG2 . 11249 1 990 . 1 1 91 91 VAL N N 15 122.446 . . 1 . . . . 91 V N . 11249 1 991 . 1 1 92 92 GLU H H 1 7.960 . . 1 . . . . 92 E HN . 11249 1 992 . 1 1 92 92 GLU HA H 1 4.077 . . 1 . . . . 92 E HA . 11249 1 993 . 1 1 92 92 GLU HB2 H 1 2.133 . . 2 . . . . 92 E HB1 . 11249 1 994 . 1 1 92 92 GLU HB3 H 1 2.133 . . 2 . . . . 92 E HB2 . 11249 1 995 . 1 1 92 92 GLU HG2 H 1 2.228 . . 2 . . . . 92 E HG1 . 11249 1 996 . 1 1 92 92 GLU HG3 H 1 2.428 . . 2 . . . . 92 E HG2 . 11249 1 997 . 1 1 92 92 GLU C C 13 172.239 . . 1 . . . . 92 E C . 11249 1 998 . 1 1 92 92 GLU CA C 13 59.077 . . 1 . . . . 92 E CA . 11249 1 999 . 1 1 92 92 GLU CB C 13 29.267 . . 1 . . . . 92 E CB . 11249 1 1000 . 1 1 92 92 GLU CG C 13 36.252 . . 1 . . . . 92 E CG . 11249 1 1001 . 1 1 92 92 GLU N N 15 118.931 . . 1 . . . . 92 E N . 11249 1 1002 . 1 1 93 93 ALA H H 1 8.501 . . 1 . . . . 93 A HN . 11249 1 1003 . 1 1 93 93 ALA HA H 1 4.702 . . 1 . . . . 93 A HA . 11249 1 1004 . 1 1 93 93 ALA HB1 H 1 1.739 . . 1 . . . . 93 A HB1 . 11249 1 1005 . 1 1 93 93 ALA HB2 H 1 1.739 . . 1 . . . . 93 A HB1 . 11249 1 1006 . 1 1 93 93 ALA HB3 H 1 1.739 . . 1 . . . . 93 A HB1 . 11249 1 1007 . 1 1 93 93 ALA C C 13 171.257 . . 1 . . . . 93 A C . 11249 1 1008 . 1 1 93 93 ALA CA C 13 53.701 . . 1 . . . . 93 A CA . 11249 1 1009 . 1 1 93 93 ALA CB C 13 19.110 . . 1 . . . . 93 A CB . 11249 1 1010 . 1 1 93 93 ALA N N 15 121.609 . . 1 . . . . 93 A N . 11249 1 1011 . 1 1 94 94 TYR H H 1 8.881 . . 1 . . . . 94 Y HN . 11249 1 1012 . 1 1 94 94 TYR HA H 1 4.655 . . 1 . . . . 94 Y HA . 11249 1 1013 . 1 1 94 94 TYR HB2 H 1 3.136 . . 2 . . . . 94 Y HB1 . 11249 1 1014 . 1 1 94 94 TYR HB3 H 1 3.421 . . 2 . . . . 94 Y HB2 . 11249 1 1015 . 1 1 94 94 TYR HD1 H 1 7.015 . . 3 . . . . 94 Y HD1 . 11249 1 1016 . 1 1 94 94 TYR C C 13 172.793 . . 1 . . . . 94 Y C . 11249 1 1017 . 1 1 94 94 TYR CA C 13 59.468 . . 1 . . . . 94 Y CA . 11249 1 1018 . 1 1 94 94 TYR CB C 13 38.439 . . 1 . . . . 94 Y CB . 11249 1 1019 . 1 1 94 94 TYR N N 15 123.906 . . 1 . . . . 94 Y N . 11249 1 1020 . 1 1 95 95 LYS H H 1 8.105 . . 1 . . . . 95 K HN . 11249 1 1021 . 1 1 95 95 LYS HA H 1 3.817 . . 1 . . . . 95 K HA . 11249 1 1022 . 1 1 95 95 LYS HB2 H 1 1.957 . . 2 . . . . 95 K HB1 . 11249 1 1023 . 1 1 95 95 LYS HB3 H 1 1.908 . . 2 . . . . 95 K HB2 . 11249 1 1024 . 1 1 95 95 LYS HD2 H 1 1.709 . . 2 . . . . 95 K HD1 . 11249 1 1025 . 1 1 95 95 LYS HD3 H 1 1.709 . . 2 . . . . 95 K HD2 . 11249 1 1026 . 1 1 95 95 LYS HE2 H 1 2.943 . . 2 . . . . 95 K HE1 . 11249 1 1027 . 1 1 95 95 LYS HE3 H 1 2.990 . . 2 . . . . 95 K HE2 . 11249 1 1028 . 1 1 95 95 LYS HG2 H 1 1.821 . . 2 . . . . 95 K HG1 . 11249 1 1029 . 1 1 95 95 LYS HG3 H 1 1.509 . . 2 . . . . 95 K HG2 . 11249 1 1030 . 1 1 95 95 LYS C C 13 172.980 . . 1 . . . . 95 K C . 11249 1 1031 . 1 1 95 95 LYS CA C 13 59.543 . . 1 . . . . 95 K CA . 11249 1 1032 . 1 1 95 95 LYS CB C 13 32.600 . . 1 . . . . 95 K CB . 11249 1 1033 . 1 1 95 95 LYS CD C 13 29.434 . . 1 . . . . 95 K CD . 11249 1 1034 . 1 1 95 95 LYS CE C 13 42.023 . . 1 . . . . 95 K CE . 11249 1 1035 . 1 1 95 95 LYS CG C 13 25.595 . . 1 . . . . 95 K CG . 11249 1 1036 . 1 1 95 95 LYS N N 15 119.665 . . 1 . . . . 95 K N . 11249 1 1037 . 1 1 96 96 SER H H 1 8.248 . . 1 . . . . 96 S HN . 11249 1 1038 . 1 1 96 96 SER HA H 1 4.417 . . 1 . . . . 96 S HA . 11249 1 1039 . 1 1 96 96 SER HB2 H 1 3.991 . . 2 . . . . 96 S HB1 . 11249 1 1040 . 1 1 96 96 SER HB3 H 1 4.193 . . 2 . . . . 96 S HB2 . 11249 1 1041 . 1 1 96 96 SER C C 13 175.581 . . 1 . . . . 96 S C . 11249 1 1042 . 1 1 96 96 SER CA C 13 59.122 . . 1 . . . . 96 S CA . 11249 1 1043 . 1 1 96 96 SER CB C 13 64.188 . . 1 . . . . 96 S CB . 11249 1 1044 . 1 1 96 96 SER N N 15 112.138 . . 1 . . . . 96 S N . 11249 1 1045 . 1 1 97 97 GLY H H 1 7.456 . . 1 . . . . 97 G HN . 11249 1 1046 . 1 1 97 97 GLY HA2 H 1 3.876 . . 2 . . . . 97 G HA1 . 11249 1 1047 . 1 1 97 97 GLY HA3 H 1 4.471 . . 2 . . . . 97 G HA2 . 11249 1 1048 . 1 1 97 97 GLY C C 13 177.029 . . 1 . . . . 97 G C . 11249 1 1049 . 1 1 97 97 GLY CA C 13 45.254 . . 1 . . . . 97 G CA . 11249 1 1050 . 1 1 97 97 GLY N N 15 110.668 . . 1 . . . . 97 G N . 11249 1 1051 . 1 1 98 98 GLU H H 1 8.385 . . 1 . . . . 98 E HN . 11249 1 1052 . 1 1 98 98 GLU HA H 1 4.149 . . 1 . . . . 98 E HA . 11249 1 1053 . 1 1 98 98 GLU HB2 H 1 2.072 . . 2 . . . . 98 E HB1 . 11249 1 1054 . 1 1 98 98 GLU HB3 H 1 2.072 . . 2 . . . . 98 E HB2 . 11249 1 1055 . 1 1 98 98 GLU HG2 H 1 2.261 . . 2 . . . . 98 E HG1 . 11249 1 1056 . 1 1 98 98 GLU HG3 H 1 2.440 . . 2 . . . . 98 E HG2 . 11249 1 1057 . 1 1 98 98 GLU C C 13 172.823 . . 1 . . . . 98 E C . 11249 1 1058 . 1 1 98 98 GLU CA C 13 59.037 . . 1 . . . . 98 E CA . 11249 1 1059 . 1 1 98 98 GLU CB C 13 30.595 . . 1 . . . . 98 E CB . 11249 1 1060 . 1 1 98 98 GLU CG C 13 36.545 . . 1 . . . . 98 E CG . 11249 1 1061 . 1 1 98 98 GLU N N 15 123.380 . . 1 . . . . 98 E N . 11249 1 1062 . 1 1 99 99 LEU H H 1 7.932 . . 1 . . . . 99 L HN . 11249 1 1063 . 1 1 99 99 LEU HA H 1 3.714 . . 1 . . . . 99 L HA . 11249 1 1064 . 1 1 99 99 LEU HB2 H 1 1.181 . . 2 . . . . 99 L HB1 . 11249 1 1065 . 1 1 99 99 LEU HB3 H 1 1.725 . . 2 . . . . 99 L HB2 . 11249 1 1066 . 1 1 99 99 LEU HD11 H 1 0.729 . . 2 . . . . 99 L HD11 . 11249 1 1067 . 1 1 99 99 LEU HD12 H 1 0.729 . . 2 . . . . 99 L HD11 . 11249 1 1068 . 1 1 99 99 LEU HD13 H 1 0.729 . . 2 . . . . 99 L HD11 . 11249 1 1069 . 1 1 99 99 LEU HD21 H 1 0.230 . . 2 . . . . 99 L HD21 . 11249 1 1070 . 1 1 99 99 LEU HD22 H 1 0.230 . . 2 . . . . 99 L HD21 . 11249 1 1071 . 1 1 99 99 LEU HD23 H 1 0.230 . . 2 . . . . 99 L HD21 . 11249 1 1072 . 1 1 99 99 LEU HG H 1 1.196 . . 1 . . . . 99 L HG . 11249 1 1073 . 1 1 99 99 LEU C C 13 174.235 . . 1 . . . . 99 L C . 11249 1 1074 . 1 1 99 99 LEU CA C 13 57.932 . . 1 . . . . 99 L CA . 11249 1 1075 . 1 1 99 99 LEU CB C 13 41.080 . . 1 . . . . 99 L CB . 11249 1 1076 . 1 1 99 99 LEU CD1 C 13 28.251 . . 1 . . . . 99 L CD1 . 11249 1 1077 . 1 1 99 99 LEU CD2 C 13 23.320 . . 1 . . . . 99 L CD2 . 11249 1 1078 . 1 1 99 99 LEU CG C 13 26.686 . . 1 . . . . 99 L CG . 11249 1 1079 . 1 1 99 99 LEU N N 15 120.067 . . 1 . . . . 99 L N . 11249 1 1080 . 1 1 100 100 GLN H H 1 9.618 . . 1 . . . . 100 Q HN . 11249 1 1081 . 1 1 100 100 GLN HA H 1 3.705 . . 1 . . . . 100 Q HA . 11249 1 1082 . 1 1 100 100 GLN HB2 H 1 1.983 . . 2 . . . . 100 Q HB1 . 11249 1 1083 . 1 1 100 100 GLN HB3 H 1 2.093 . . 2 . . . . 100 Q HB2 . 11249 1 1084 . 1 1 100 100 GLN HE21 H 1 7.615 . . 2 . . . . 100 Q HE21 . 11249 1 1085 . 1 1 100 100 GLN HE22 H 1 6.856 . . 2 . . . . 100 Q HE22 . 11249 1 1086 . 1 1 100 100 GLN HG2 H 1 2.300 . . 2 . . . . 100 Q HG1 . 11249 1 1087 . 1 1 100 100 GLN HG3 H 1 2.619 . . 2 . . . . 100 Q HG2 . 11249 1 1088 . 1 1 100 100 GLN C C 13 173.575 . . 1 . . . . 100 Q C . 11249 1 1089 . 1 1 100 100 GLN CA C 13 60.125 . . 1 . . . . 100 Q CA . 11249 1 1090 . 1 1 100 100 GLN CB C 13 27.623 . . 1 . . . . 100 Q CB . 11249 1 1091 . 1 1 100 100 GLN CG C 13 34.050 . . 1 . . . . 100 Q CG . 11249 1 1092 . 1 1 100 100 GLN N N 15 119.079 . . 1 . . . . 100 Q N . 11249 1 1093 . 1 1 100 100 GLN NE2 N 15 111.507 . . 1 . . . . 100 Q NE2 . 11249 1 1094 . 1 1 101 101 GLU H H 1 7.383 . . 1 . . . . 101 E HN . 11249 1 1095 . 1 1 101 101 GLU HA H 1 4.065 . . 1 . . . . 101 E HA . 11249 1 1096 . 1 1 101 101 GLU HB2 H 1 2.129 . . 2 . . . . 101 E HB1 . 11249 1 1097 . 1 1 101 101 GLU HB3 H 1 2.129 . . 2 . . . . 101 E HB2 . 11249 1 1098 . 1 1 101 101 GLU HG2 H 1 2.221 . . 2 . . . . 101 E HG1 . 11249 1 1099 . 1 1 101 101 GLU HG3 H 1 2.416 . . 2 . . . . 101 E HG2 . 11249 1 1100 . 1 1 101 101 GLU C C 13 172.565 . . 1 . . . . 101 E C . 11249 1 1101 . 1 1 101 101 GLU CA C 13 59.443 . . 1 . . . . 101 E CA . 11249 1 1102 . 1 1 101 101 GLU CB C 13 29.698 . . 1 . . . . 101 E CB . 11249 1 1103 . 1 1 101 101 GLU CG C 13 36.250 . . 1 . . . . 101 E CG . 11249 1 1104 . 1 1 101 101 GLU N N 15 117.378 . . 1 . . . . 101 E N . 11249 1 1105 . 1 1 102 102 GLN H H 1 8.086 . . 1 . . . . 102 Q HN . 11249 1 1106 . 1 1 102 102 GLN HA H 1 4.069 . . 1 . . . . 102 Q HA . 11249 1 1107 . 1 1 102 102 GLN HB2 H 1 2.040 . . 2 . . . . 102 Q HB1 . 11249 1 1108 . 1 1 102 102 GLN HB3 H 1 2.040 . . 2 . . . . 102 Q HB2 . 11249 1 1109 . 1 1 102 102 GLN HE21 H 1 7.648 . . 2 . . . . 102 Q HE21 . 11249 1 1110 . 1 1 102 102 GLN HE22 H 1 6.938 . . 2 . . . . 102 Q HE22 . 11249 1 1111 . 1 1 102 102 GLN HG2 H 1 2.583 . . 2 . . . . 102 Q HG1 . 11249 1 1112 . 1 1 102 102 GLN HG3 H 1 2.437 . . 2 . . . . 102 Q HG2 . 11249 1 1113 . 1 1 102 102 GLN C C 13 172.274 . . 1 . . . . 102 Q C . 11249 1 1114 . 1 1 102 102 GLN CA C 13 58.958 . . 1 . . . . 102 Q CA . 11249 1 1115 . 1 1 102 102 GLN CB C 13 28.046 . . 1 . . . . 102 Q CB . 11249 1 1116 . 1 1 102 102 GLN CG C 13 33.892 . . 1 . . . . 102 Q CG . 11249 1 1117 . 1 1 102 102 GLN N N 15 118.467 . . 1 . . . . 102 Q N . 11249 1 1118 . 1 1 102 102 GLN NE2 N 15 112.309 . . 1 . . . . 102 Q NE2 . 11249 1 1119 . 1 1 103 103 VAL H H 1 8.573 . . 1 . . . . 103 V HN . 11249 1 1120 . 1 1 103 103 VAL HA H 1 3.443 . . 1 . . . . 103 V HA . 11249 1 1121 . 1 1 103 103 VAL HB H 1 2.046 . . 1 . . . . 103 V HB . 11249 1 1122 . 1 1 103 103 VAL HG11 H 1 0.747 . . 2 . . . . 103 V HG11 . 11249 1 1123 . 1 1 103 103 VAL HG12 H 1 0.747 . . 2 . . . . 103 V HG11 . 11249 1 1124 . 1 1 103 103 VAL HG13 H 1 0.747 . . 2 . . . . 103 V HG11 . 11249 1 1125 . 1 1 103 103 VAL HG21 H 1 0.833 . . 2 . . . . 103 V HG21 . 11249 1 1126 . 1 1 103 103 VAL HG22 H 1 0.833 . . 2 . . . . 103 V HG21 . 11249 1 1127 . 1 1 103 103 VAL HG23 H 1 0.833 . . 2 . . . . 103 V HG21 . 11249 1 1128 . 1 1 103 103 VAL C C 13 174.438 . . 1 . . . . 103 V C . 11249 1 1129 . 1 1 103 103 VAL CA C 13 66.969 . . 1 . . . . 103 V CA . 11249 1 1130 . 1 1 103 103 VAL CB C 13 31.518 . . 1 . . . . 103 V CB . 11249 1 1131 . 1 1 103 103 VAL CG1 C 13 22.800 . . 1 . . . . 103 V CG1 . 11249 1 1132 . 1 1 103 103 VAL CG2 C 13 21.671 . . 1 . . . . 103 V CG2 . 11249 1 1133 . 1 1 103 103 VAL N N 15 119.674 . . 1 . . . . 103 V N . 11249 1 1134 . 1 1 104 104 GLU H H 1 8.225 . . 1 . . . . 104 E HN . 11249 1 1135 . 1 1 104 104 GLU HA H 1 4.006 . . 1 . . . . 104 E HA . 11249 1 1136 . 1 1 104 104 GLU HB2 H 1 2.043 . . 2 . . . . 104 E HB1 . 11249 1 1137 . 1 1 104 104 GLU HB3 H 1 2.140 . . 2 . . . . 104 E HB2 . 11249 1 1138 . 1 1 104 104 GLU HG2 H 1 2.425 . . 2 . . . . 104 E HG1 . 11249 1 1139 . 1 1 104 104 GLU HG3 H 1 2.425 . . 2 . . . . 104 E HG2 . 11249 1 1140 . 1 1 104 104 GLU C C 13 172.418 . . 1 . . . . 104 E C . 11249 1 1141 . 1 1 104 104 GLU CA C 13 59.550 . . 1 . . . . 104 E CA . 11249 1 1142 . 1 1 104 104 GLU CB C 13 29.305 . . 1 . . . . 104 E CB . 11249 1 1143 . 1 1 104 104 GLU CG C 13 36.139 . . 1 . . . . 104 E CG . 11249 1 1144 . 1 1 104 104 GLU N N 15 119.260 . . 1 . . . . 104 E N . 11249 1 1145 . 1 1 105 105 LYS H H 1 7.911 . . 1 . . . . 105 K HN . 11249 1 1146 . 1 1 105 105 LYS HA H 1 4.081 . . 1 . . . . 105 K HA . 11249 1 1147 . 1 1 105 105 LYS HB2 H 1 1.914 . . 2 . . . . 105 K HB1 . 11249 1 1148 . 1 1 105 105 LYS HB3 H 1 1.914 . . 2 . . . . 105 K HB2 . 11249 1 1149 . 1 1 105 105 LYS HD2 H 1 1.706 . . 2 . . . . 105 K HD1 . 11249 1 1150 . 1 1 105 105 LYS HD3 H 1 1.706 . . 2 . . . . 105 K HD2 . 11249 1 1151 . 1 1 105 105 LYS HE2 H 1 2.942 . . 2 . . . . 105 K HE1 . 11249 1 1152 . 1 1 105 105 LYS HE3 H 1 2.986 . . 2 . . . . 105 K HE2 . 11249 1 1153 . 1 1 105 105 LYS HG2 H 1 1.472 . . 2 . . . . 105 K HG1 . 11249 1 1154 . 1 1 105 105 LYS HG3 H 1 1.588 . . 2 . . . . 105 K HG2 . 11249 1 1155 . 1 1 105 105 LYS C C 13 172.707 . . 1 . . . . 105 K C . 11249 1 1156 . 1 1 105 105 LYS CA C 13 59.077 . . 1 . . . . 105 K CA . 11249 1 1157 . 1 1 105 105 LYS CB C 13 32.645 . . 1 . . . . 105 K CB . 11249 1 1158 . 1 1 105 105 LYS CD C 13 29.362 . . 1 . . . . 105 K CD . 11249 1 1159 . 1 1 105 105 LYS CE C 13 42.022 . . 1 . . . . 105 K CE . 11249 1 1160 . 1 1 105 105 LYS CG C 13 25.066 . . 1 . . . . 105 K CG . 11249 1 1161 . 1 1 105 105 LYS N N 15 118.912 . . 1 . . . . 105 K N . 11249 1 1162 . 1 1 106 106 ALA H H 1 7.798 . . 1 . . . . 106 A HN . 11249 1 1163 . 1 1 106 106 ALA HA H 1 4.231 . . 1 . . . . 106 A HA . 11249 1 1164 . 1 1 106 106 ALA HB1 H 1 1.481 . . 1 . . . . 106 A HB1 . 11249 1 1165 . 1 1 106 106 ALA HB2 H 1 1.481 . . 1 . . . . 106 A HB1 . 11249 1 1166 . 1 1 106 106 ALA HB3 H 1 1.481 . . 1 . . . . 106 A HB1 . 11249 1 1167 . 1 1 106 106 ALA C C 13 172.590 . . 1 . . . . 106 A C . 11249 1 1168 . 1 1 106 106 ALA CA C 13 54.146 . . 1 . . . . 106 A CA . 11249 1 1169 . 1 1 106 106 ALA CB C 13 18.754 . . 1 . . . . 106 A CB . 11249 1 1170 . 1 1 106 106 ALA N N 15 121.495 . . 1 . . . . 106 A N . 11249 1 1171 . 1 1 107 107 MET H H 1 8.023 . . 1 . . . . 107 M HN . 11249 1 1172 . 1 1 107 107 MET HA H 1 4.467 . . 1 . . . . 107 M HA . 11249 1 1173 . 1 1 107 107 MET HB2 H 1 2.824 . . 2 . . . . 107 M HB1 . 11249 1 1174 . 1 1 107 107 MET HB3 H 1 2.224 . . 2 . . . . 107 M HB2 . 11249 1 1175 . 1 1 107 107 MET HG2 H 1 2.736 . . 2 . . . . 107 M HG1 . 11249 1 1176 . 1 1 107 107 MET HG3 H 1 2.831 . . 2 . . . . 107 M HG2 . 11249 1 1177 . 1 1 107 107 MET C C 13 173.968 . . 1 . . . . 107 M C . 11249 1 1178 . 1 1 107 107 MET CA C 13 56.294 . . 1 . . . . 107 M CA . 11249 1 1179 . 1 1 107 107 MET CB C 13 32.424 . . 1 . . . . 107 M CB . 11249 1 1180 . 1 1 107 107 MET CG C 13 32.096 . . 1 . . . . 107 M CG . 11249 1 1181 . 1 1 107 107 MET N N 15 114.483 . . 1 . . . . 107 M N . 11249 1 1182 . 1 1 108 108 CYS H H 1 7.752 . . 1 . . . . 108 C HN . 11249 1 1183 . 1 1 108 108 CYS HA H 1 4.643 . . 1 . . . . 108 C HA . 11249 1 1184 . 1 1 108 108 CYS HB2 H 1 3.040 . . 2 . . . . 108 C HB1 . 11249 1 1185 . 1 1 108 108 CYS HB3 H 1 3.040 . . 2 . . . . 108 C HB2 . 11249 1 1186 . 1 1 108 108 CYS C C 13 177.382 . . 1 . . . . 108 C C . 11249 1 1187 . 1 1 108 108 CYS CA C 13 59.204 . . 1 . . . . 108 C CA . 11249 1 1188 . 1 1 108 108 CYS CB C 13 28.144 . . 1 . . . . 108 C CB . 11249 1 1189 . 1 1 108 108 CYS N N 15 117.310 . . 1 . . . . 108 C N . 11249 1 1190 . 1 1 109 109 SER H H 1 7.749 . . 1 . . . . 109 S HN . 11249 1 1191 . 1 1 109 109 SER HA H 1 4.330 . . 1 . . . . 109 S HA . 11249 1 1192 . 1 1 109 109 SER HB2 H 1 3.945 . . 2 . . . . 109 S HB1 . 11249 1 1193 . 1 1 109 109 SER HB3 H 1 3.945 . . 2 . . . . 109 S HB2 . 11249 1 1194 . 1 1 109 109 SER CA C 13 60.283 . . 1 . . . . 109 S CA . 11249 1 1195 . 1 1 109 109 SER CB C 13 65.047 . . 1 . . . . 109 S CB . 11249 1 1196 . 1 1 109 109 SER N N 15 123.236 . . 1 . . . . 109 S N . 11249 1 stop_ save_