data_4992 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4992 _Entry.Title ; Assignment of 1H, 13C and 15N NMR signals from the toluene 4-monooxygenase Rieske ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-04-20 _Entry.Accession_date 2001-04-20 _Entry.Last_release_date 2001-10-08 _Entry.Original_release_date 2001-10-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Wei Luo . . . 4992 2 Luke Moe . A. . 4992 3 Lars Skjeldal . . . 4992 4 Jeremie Pikus . D. . 4992 5 John Markley . L. . 4992 6 Brian Fox . G. . 4992 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4992 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 606 4992 '13C chemical shifts' 373 4992 '15N chemical shifts' 102 4992 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-10-08 2001-04-19 original author . 4992 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4992 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignment of 1H, 13C and 15N NMR signals from toluene 4-monooxygenase Rieske ferredoxin in its oxidized state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 21 _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 73 _Citation.Page_last 74 _Citation.Year 2001 _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 Wei Luo . . . 4992 1 2 Luke Moe . A. . 4992 1 3 Lars Skjeldal . . . 4992 1 4 Jeremie Pikus . D. . 4992 1 5 John Markley . L. . 4992 1 6 Brian Fox . G. . 4992 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID catalysis 4992 1 'diiron enzyme' 4992 1 'Rieske ferredoxin' 4992 1 'toluene 4-monooxygenase' 4992 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_T4moC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_T4moC _Assembly.Entry_ID 4992 _Assembly.ID 1 _Assembly.Name 'toluene 4-monooxygenase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'other bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4992 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'T4moC monomer' 1 $T4moC_monomer . . . native . . . . . 4992 1 2 'Iron/Sulfur cluster' 2 $FES . . . native . . . . . 4992 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 'metal coordination' single . 1 . 1 CYS 45 45 SG . 2 . 2 FES 1 1 FE1 . . . . . . . . . . 4992 1 2 'metal coordination' single . 1 . 1 CYS 64 64 SG . 2 . 2 FES 1 1 FE1 . . . . . . . . . . 4992 1 3 'metal coordination' single . 1 . 1 HIS 47 47 ND1 . 2 . 2 FES 1 1 FE2 . . . . . . . . . . 4992 1 4 'metal coordination' single . 1 . 1 HIS 67 67 ND1 . 2 . 2 FES 1 1 FE2 . . . . . . . . . . 4992 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'toluene 4-monooxygenase' system 4992 1 T4moC abbreviation 4992 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'T4moC is required for electron transfer between the oxidoreductase and diiron hydroxylase components of toluene 4-monooxygenase' 4992 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_T4moC_monomer _Entity.Sf_category entity _Entity.Sf_framecode T4moC_monomer _Entity.Entry_ID 4992 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ferredoxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSFEKICSLDDIWVGEMETF ETSDGTEVLIVNSEEHGVKA YQAMCPHQEILLSEGSYEGG VITCRAHLWTFNDGTGHGIN PDDCCLAEYPVEVKGDDIYV STKGILPNKAHS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'other bound and free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . GenBank AAS66662 . 'ferredoxin [Pseudomonas mendocina]' . . . . . 100.00 112 100.00 100.00 3.61e-60 . . . . 4992 1 . . SWISS-PROT Q00458 . 'Toluene-4-monooxygenase system ferredoxin subunit (Toluene-4-monooxygenase system protein C)' . . . . . 100.00 112 100.00 100.00 3.61e-60 . . . . 4992 1 . . PDB 2Q3W . 'Ensemble Refinement Of The Protein Crystal Structure Of The Cys84ala Cys85ala Double Mutant' . . . . . 99.11 111 98.20 98.20 4.23e-58 . . . . 4992 1 . . GenBank AAA26001 . toluene-4-monooxygenase . . . . . 100.00 112 100.00 100.00 3.61e-60 . . . . 4992 1 . . PDB 1SJG . 'Solution Structure Of T4moc, The Rieske Ferredoxin Component Of The Toluene 4-Monooxygenase Complex' . . . . . 100.00 112 100.00 100.00 3.61e-60 . . . . 4992 1 . . PDB 1VM9 . 'The X-Ray Structure Of The Cys84ala Cys85ala Double Mutant' . . . . . 99.11 111 98.20 98.20 4.23e-58 . . . . 4992 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ferredoxin common 4992 1 ferredoxin abbreviation 4992 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 . 4992 1 2 . SER . 4992 1 3 . PHE . 4992 1 4 . GLU . 4992 1 5 . LYS . 4992 1 6 . ILE . 4992 1 7 . CYS . 4992 1 8 . SER . 4992 1 9 . LEU . 4992 1 10 . ASP . 4992 1 11 . ASP . 4992 1 12 . ILE . 4992 1 13 . TRP . 4992 1 14 . VAL . 4992 1 15 . GLY . 4992 1 16 . GLU . 4992 1 17 . MET . 4992 1 18 . GLU . 4992 1 19 . THR . 4992 1 20 . PHE . 4992 1 21 . GLU . 4992 1 22 . THR . 4992 1 23 . SER . 4992 1 24 . ASP . 4992 1 25 . GLY . 4992 1 26 . THR . 4992 1 27 . GLU . 4992 1 28 . VAL . 4992 1 29 . LEU . 4992 1 30 . ILE . 4992 1 31 . VAL . 4992 1 32 . ASN . 4992 1 33 . SER . 4992 1 34 . GLU . 4992 1 35 . GLU . 4992 1 36 . HIS . 4992 1 37 . GLY . 4992 1 38 . VAL . 4992 1 39 . LYS . 4992 1 40 . ALA . 4992 1 41 . TYR . 4992 1 42 . GLN . 4992 1 43 . ALA . 4992 1 44 . MET . 4992 1 45 . CYS . 4992 1 46 . PRO . 4992 1 47 . HIS . 4992 1 48 . GLN . 4992 1 49 . GLU . 4992 1 50 . ILE . 4992 1 51 . LEU . 4992 1 52 . LEU . 4992 1 53 . SER . 4992 1 54 . GLU . 4992 1 55 . GLY . 4992 1 56 . SER . 4992 1 57 . TYR . 4992 1 58 . GLU . 4992 1 59 . GLY . 4992 1 60 . GLY . 4992 1 61 . VAL . 4992 1 62 . ILE . 4992 1 63 . THR . 4992 1 64 . CYS . 4992 1 65 . ARG . 4992 1 66 . ALA . 4992 1 67 . HIS . 4992 1 68 . LEU . 4992 1 69 . TRP . 4992 1 70 . THR . 4992 1 71 . PHE . 4992 1 72 . ASN . 4992 1 73 . ASP . 4992 1 74 . GLY . 4992 1 75 . THR . 4992 1 76 . GLY . 4992 1 77 . HIS . 4992 1 78 . GLY . 4992 1 79 . ILE . 4992 1 80 . ASN . 4992 1 81 . PRO . 4992 1 82 . ASP . 4992 1 83 . ASP . 4992 1 84 . CYS . 4992 1 85 . CYS . 4992 1 86 . LEU . 4992 1 87 . ALA . 4992 1 88 . GLU . 4992 1 89 . TYR . 4992 1 90 . PRO . 4992 1 91 . VAL . 4992 1 92 . GLU . 4992 1 93 . VAL . 4992 1 94 . LYS . 4992 1 95 . GLY . 4992 1 96 . ASP . 4992 1 97 . ASP . 4992 1 98 . ILE . 4992 1 99 . TYR . 4992 1 100 . VAL . 4992 1 101 . SER . 4992 1 102 . THR . 4992 1 103 . LYS . 4992 1 104 . GLY . 4992 1 105 . ILE . 4992 1 106 . LEU . 4992 1 107 . PRO . 4992 1 108 . ASN . 4992 1 109 . LYS . 4992 1 110 . ALA . 4992 1 111 . HIS . 4992 1 112 . SER . 4992 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 4992 1 . SER 2 2 4992 1 . PHE 3 3 4992 1 . GLU 4 4 4992 1 . LYS 5 5 4992 1 . ILE 6 6 4992 1 . CYS 7 7 4992 1 . SER 8 8 4992 1 . LEU 9 9 4992 1 . ASP 10 10 4992 1 . ASP 11 11 4992 1 . ILE 12 12 4992 1 . TRP 13 13 4992 1 . VAL 14 14 4992 1 . GLY 15 15 4992 1 . GLU 16 16 4992 1 . MET 17 17 4992 1 . GLU 18 18 4992 1 . THR 19 19 4992 1 . PHE 20 20 4992 1 . GLU 21 21 4992 1 . THR 22 22 4992 1 . SER 23 23 4992 1 . ASP 24 24 4992 1 . GLY 25 25 4992 1 . THR 26 26 4992 1 . GLU 27 27 4992 1 . VAL 28 28 4992 1 . LEU 29 29 4992 1 . ILE 30 30 4992 1 . VAL 31 31 4992 1 . ASN 32 32 4992 1 . SER 33 33 4992 1 . GLU 34 34 4992 1 . GLU 35 35 4992 1 . HIS 36 36 4992 1 . GLY 37 37 4992 1 . VAL 38 38 4992 1 . LYS 39 39 4992 1 . ALA 40 40 4992 1 . TYR 41 41 4992 1 . GLN 42 42 4992 1 . ALA 43 43 4992 1 . MET 44 44 4992 1 . CYS 45 45 4992 1 . PRO 46 46 4992 1 . HIS 47 47 4992 1 . GLN 48 48 4992 1 . GLU 49 49 4992 1 . ILE 50 50 4992 1 . LEU 51 51 4992 1 . LEU 52 52 4992 1 . SER 53 53 4992 1 . GLU 54 54 4992 1 . GLY 55 55 4992 1 . SER 56 56 4992 1 . TYR 57 57 4992 1 . GLU 58 58 4992 1 . GLY 59 59 4992 1 . GLY 60 60 4992 1 . VAL 61 61 4992 1 . ILE 62 62 4992 1 . THR 63 63 4992 1 . CYS 64 64 4992 1 . ARG 65 65 4992 1 . ALA 66 66 4992 1 . HIS 67 67 4992 1 . LEU 68 68 4992 1 . TRP 69 69 4992 1 . THR 70 70 4992 1 . PHE 71 71 4992 1 . ASN 72 72 4992 1 . ASP 73 73 4992 1 . GLY 74 74 4992 1 . THR 75 75 4992 1 . GLY 76 76 4992 1 . HIS 77 77 4992 1 . GLY 78 78 4992 1 . ILE 79 79 4992 1 . ASN 80 80 4992 1 . PRO 81 81 4992 1 . ASP 82 82 4992 1 . ASP 83 83 4992 1 . CYS 84 84 4992 1 . CYS 85 85 4992 1 . LEU 86 86 4992 1 . ALA 87 87 4992 1 . GLU 88 88 4992 1 . TYR 89 89 4992 1 . PRO 90 90 4992 1 . VAL 91 91 4992 1 . GLU 92 92 4992 1 . VAL 93 93 4992 1 . LYS 94 94 4992 1 . GLY 95 95 4992 1 . ASP 96 96 4992 1 . ASP 97 97 4992 1 . ILE 98 98 4992 1 . TYR 99 99 4992 1 . VAL 100 100 4992 1 . SER 101 101 4992 1 . THR 102 102 4992 1 . LYS 103 103 4992 1 . GLY 104 104 4992 1 . ILE 105 105 4992 1 . LEU 106 106 4992 1 . PRO 107 107 4992 1 . ASN 108 108 4992 1 . LYS 109 109 4992 1 . ALA 110 110 4992 1 . HIS 111 111 4992 1 . SER 112 112 4992 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 4992 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FES _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FES . 4992 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4992 _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 $T4moC_monomer . 300 organism . 'Pseudomonas mendocina' 'Pseudomonas mendocina' . . Bacteria . Pseudomonas mendocina . . . . . . . . . . . . . . . . . . . . . 4992 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 4992 _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 $T4moC_monomer . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4992 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 4992 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 17:21:55 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 4992 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 4992 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 4992 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4992 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 4992 FES InChI=1S/2Fe.2S InChI InChI 1.03 4992 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 4992 FES stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 4992 FES 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4992 FES stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 4992 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 4992 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 4992 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 4992 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 4992 FES 2 . SING FE1 S2 no N 2 . 4992 FES 3 . SING FE2 S1 no N 3 . 4992 FES 4 . SING FE2 S2 no N 4 . 4992 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4992 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'toluene 4-monooxygenase' '[U-15N; U-13C]' 1 $system_T4moC . . . . 4.9 . . mM . . . . 4992 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4992 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 0.1 n/a 4992 1 temperature 298 0.1 K 4992 1 'ionic strength' 60 1 mM 4992 1 pressure 1 0.1 atm 4992 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4992 _Software.ID 1 _Software.Name FELIX _Software.Version 98 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 4992 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4992 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4992 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 4992 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 4992 _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 '1N-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 2 '1H-15N-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 3 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 4 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 5 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 6 HCACO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 7 'HCCH COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 8 'H(CCO)NH TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 9 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 10 C(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 11 'sidechain HNCO' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 12 'sidechain HNCACB' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4992 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1N-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCACO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'HCCH COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 'H(CCO)NH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 'sidechain HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4992 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name 'sidechain HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4992 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4992 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4992 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4992 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4992 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4992 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 2 2 SER H H 1 7.796 0.05 . 1 . . . . . . . . 4992 1 2 . 1 1 2 2 SER N N 15 114.830 0.2 . 1 . . . . . . . . 4992 1 3 . 1 1 2 2 SER HA H 1 4.804 0.05 . 1 . . . . . . . . 4992 1 4 . 1 1 2 2 SER HB2 H 1 2.793 0.05 . 1 . . . . . . . . 4992 1 5 . 1 1 3 3 PHE HA H 1 4.540 0.05 . 1 . . . . . . . . 4992 1 6 . 1 1 3 3 PHE HB2 H 1 2.941 0.05 . 2 . . . . . . . . 4992 1 7 . 1 1 3 3 PHE HB3 H 1 2.804 0.05 . 2 . . . . . . . . 4992 1 8 . 1 1 3 3 PHE HD1 H 1 6.912 0.05 . 1 . . . . . . . . 4992 1 9 . 1 1 3 3 PHE HE1 H 1 6.991 0.05 . 2 . . . . . . . . 4992 1 10 . 1 1 3 3 PHE HZ H 1 7.114 0.05 . 2 . . . . . . . . 4992 1 11 . 1 1 3 3 PHE C C 13 175.838 0.2 . 1 . . . . . . . . 4992 1 12 . 1 1 3 3 PHE CA C 13 59.241 0.2 . 1 . . . . . . . . 4992 1 13 . 1 1 3 3 PHE CB C 13 40.650 0.2 . 1 . . . . . . . . 4992 1 14 . 1 1 4 4 GLU H H 1 9.018 0.05 . 1 . . . . . . . . 4992 1 15 . 1 1 4 4 GLU HA H 1 4.911 0.05 . 1 . . . . . . . . 4992 1 16 . 1 1 4 4 GLU HB2 H 1 2.090 0.05 . 1 . . . . . . . . 4992 1 17 . 1 1 4 4 GLU HB3 H 1 2.090 0.05 . 1 . . . . . . . . 4992 1 18 . 1 1 4 4 GLU HG2 H 1 2.308 0.05 . 1 . . . . . . . . 4992 1 19 . 1 1 4 4 GLU HG3 H 1 2.308 0.05 . 1 . . . . . . . . 4992 1 20 . 1 1 4 4 GLU C C 13 174.324 0.2 . 1 . . . . . . . . 4992 1 21 . 1 1 4 4 GLU CA C 13 54.314 0.2 . 1 . . . . . . . . 4992 1 22 . 1 1 4 4 GLU CB C 13 33.758 0.2 . 1 . . . . . . . . 4992 1 23 . 1 1 4 4 GLU CG C 13 35.876 0.2 . 1 . . . . . . . . 4992 1 24 . 1 1 4 4 GLU N N 15 121.551 0.2 . 1 . . . . . . . . 4992 1 25 . 1 1 5 5 LYS H H 1 8.794 0.05 . 1 . . . . . . . . 4992 1 26 . 1 1 5 5 LYS HA H 1 3.499 0.05 . 1 . . . . . . . . 4992 1 27 . 1 1 5 5 LYS HB2 H 1 1.482 0.05 . 2 . . . . . . . . 4992 1 28 . 1 1 5 5 LYS HB3 H 1 1.018 0.05 . 2 . . . . . . . . 4992 1 29 . 1 1 5 5 LYS HG2 H 1 0.772 0.05 . 1 . . . . . . . . 4992 1 30 . 1 1 5 5 LYS HG3 H 1 0.772 0.05 . 1 . . . . . . . . 4992 1 31 . 1 1 5 5 LYS HD2 H 1 1.356 0.05 . 1 . . . . . . . . 4992 1 32 . 1 1 5 5 LYS HD3 H 1 1.356 0.05 . 1 . . . . . . . . 4992 1 33 . 1 1 5 5 LYS HE2 H 1 2.686 0.05 . 2 . . . . . . . . 4992 1 34 . 1 1 5 5 LYS HE3 H 1 2.593 0.05 . 2 . . . . . . . . 4992 1 35 . 1 1 5 5 LYS C C 13 176.308 0.2 . 1 . . . . . . . . 4992 1 36 . 1 1 5 5 LYS CA C 13 57.127 0.2 . 1 . . . . . . . . 4992 1 37 . 1 1 5 5 LYS CB C 13 31.764 0.2 . 1 . . . . . . . . 4992 1 38 . 1 1 5 5 LYS CG C 13 25.202 0.2 . 1 . . . . . . . . 4992 1 39 . 1 1 5 5 LYS CD C 13 29.441 0.2 . 1 . . . . . . . . 4992 1 40 . 1 1 5 5 LYS CE C 13 41.672 0.2 . 1 . . . . . . . . 4992 1 41 . 1 1 5 5 LYS N N 15 126.813 0.2 . 1 . . . . . . . . 4992 1 42 . 1 1 6 6 ILE H H 1 9.026 0.05 . 1 . . . . . . . . 4992 1 43 . 1 1 6 6 ILE HA H 1 4.500 0.05 . 1 . . . . . . . . 4992 1 44 . 1 1 6 6 ILE HB H 1 1.470 0.05 . 1 . . . . . . . . 4992 1 45 . 1 1 6 6 ILE HG12 H 1 1.177 0.05 . 2 . . . . . . . . 4992 1 46 . 1 1 6 6 ILE HG13 H 1 1.043 0.05 . 2 . . . . . . . . 4992 1 47 . 1 1 6 6 ILE HG21 H 1 0.579 0.05 . 1 . . . . . . . . 4992 1 48 . 1 1 6 6 ILE HG22 H 1 0.579 0.05 . 1 . . . . . . . . 4992 1 49 . 1 1 6 6 ILE HG23 H 1 0.579 0.05 . 1 . . . . . . . . 4992 1 50 . 1 1 6 6 ILE HD11 H 1 0.561 0.05 . 1 . . . . . . . . 4992 1 51 . 1 1 6 6 ILE HD12 H 1 0.561 0.05 . 1 . . . . . . . . 4992 1 52 . 1 1 6 6 ILE HD13 H 1 0.561 0.05 . 1 . . . . . . . . 4992 1 53 . 1 1 6 6 ILE C C 13 173.567 0.2 . 1 . . . . . . . . 4992 1 54 . 1 1 6 6 ILE CA C 13 59.971 0.2 . 1 . . . . . . . . 4992 1 55 . 1 1 6 6 ILE CB C 13 40.497 0.2 . 1 . . . . . . . . 4992 1 56 . 1 1 6 6 ILE CG1 C 13 28.014 0.2 . 1 . . . . . . . . 4992 1 57 . 1 1 6 6 ILE CG2 C 13 17.478 0.2 . 1 . . . . . . . . 4992 1 58 . 1 1 6 6 ILE CD1 C 13 13.796 0.2 . 1 . . . . . . . . 4992 1 59 . 1 1 6 6 ILE N N 15 125.884 0.2 . 1 . . . . . . . . 4992 1 60 . 1 1 7 7 CYS H H 1 7.424 0.05 . 1 . . . . . . . . 4992 1 61 . 1 1 7 7 CYS HA H 1 4.568 0.05 . 1 . . . . . . . . 4992 1 62 . 1 1 7 7 CYS HB2 H 1 3.109 0.05 . 2 . . . . . . . . 4992 1 63 . 1 1 7 7 CYS HB3 H 1 2.304 0.05 . 2 . . . . . . . . 4992 1 64 . 1 1 7 7 CYS C C 13 171.424 0.2 . 1 . . . . . . . . 4992 1 65 . 1 1 7 7 CYS CA C 13 56.833 0.2 . 1 . . . . . . . . 4992 1 66 . 1 1 7 7 CYS CB C 13 27.934 0.2 . 1 . . . . . . . . 4992 1 67 . 1 1 7 7 CYS N N 15 114.276 0.2 . 1 . . . . . . . . 4992 1 68 . 1 1 8 8 SER H H 1 9.075 0.05 . 1 . . . . . . . . 4992 1 69 . 1 1 8 8 SER HA H 1 5.486 0.05 . 1 . . . . . . . . 4992 1 70 . 1 1 8 8 SER HB2 H 1 3.924 0.05 . 1 . . . . . . . . 4992 1 71 . 1 1 8 8 SER HB3 H 1 3.924 0.05 . 1 . . . . . . . . 4992 1 72 . 1 1 8 8 SER C C 13 176.173 0.2 . 1 . . . . . . . . 4992 1 73 . 1 1 8 8 SER CA C 13 56.800 0.2 . 1 . . . . . . . . 4992 1 74 . 1 1 8 8 SER CB C 13 65.927 0.2 . 1 . . . . . . . . 4992 1 75 . 1 1 8 8 SER N N 15 115.400 0.2 . 1 . . . . . . . . 4992 1 76 . 1 1 9 9 LEU H H 1 9.251 0.05 . 1 . . . . . . . . 4992 1 77 . 1 1 9 9 LEU HA H 1 4.057 0.05 . 1 . . . . . . . . 4992 1 78 . 1 1 9 9 LEU HB2 H 1 1.620 0.05 . 1 . . . . . . . . 4992 1 79 . 1 1 9 9 LEU HB3 H 1 1.620 0.05 . 1 . . . . . . . . 4992 1 80 . 1 1 9 9 LEU HG H 1 0.851 0.05 . 1 . . . . . . . . 4992 1 81 . 1 1 9 9 LEU HD11 H 1 0.895 0.05 . 1 . . . . . . . . 4992 1 82 . 1 1 9 9 LEU HD12 H 1 0.895 0.05 . 1 . . . . . . . . 4992 1 83 . 1 1 9 9 LEU HD13 H 1 0.895 0.05 . 1 . . . . . . . . 4992 1 84 . 1 1 9 9 LEU HD21 H 1 0.895 0.05 . 1 . . . . . . . . 4992 1 85 . 1 1 9 9 LEU HD22 H 1 0.895 0.05 . 1 . . . . . . . . 4992 1 86 . 1 1 9 9 LEU HD23 H 1 0.895 0.05 . 1 . . . . . . . . 4992 1 87 . 1 1 9 9 LEU C C 13 178.456 0.2 . 1 . . . . . . . . 4992 1 88 . 1 1 9 9 LEU CA C 13 58.011 0.2 . 1 . . . . . . . . 4992 1 89 . 1 1 9 9 LEU CB C 13 41.937 0.2 . 1 . . . . . . . . 4992 1 90 . 1 1 9 9 LEU CG C 13 27.322 0.2 . 1 . . . . . . . . 4992 1 91 . 1 1 9 9 LEU CD1 C 13 25.203 0.2 . 1 . . . . . . . . 4992 1 92 . 1 1 9 9 LEU CD2 C 13 23.361 0.2 . 1 . . . . . . . . 4992 1 93 . 1 1 9 9 LEU N N 15 125.471 0.2 . 1 . . . . . . . . 4992 1 94 . 1 1 10 10 ASP H H 1 8.220 0.05 . 1 . . . . . . . . 4992 1 95 . 1 1 10 10 ASP HA H 1 4.490 0.05 . 1 . . . . . . . . 4992 1 96 . 1 1 10 10 ASP HB2 H 1 2.657 0.05 . 1 . . . . . . . . 4992 1 97 . 1 1 10 10 ASP HB3 H 1 2.657 0.05 . 1 . . . . . . . . 4992 1 98 . 1 1 10 10 ASP C C 13 176.718 0.2 . 1 . . . . . . . . 4992 1 99 . 1 1 10 10 ASP CA C 13 55.846 0.2 . 1 . . . . . . . . 4992 1 100 . 1 1 10 10 ASP CB C 13 41.285 0.2 . 1 . . . . . . . . 4992 1 101 . 1 1 10 10 ASP N N 15 115.068 0.2 . 1 . . . . . . . . 4992 1 102 . 1 1 11 11 ASP H H 1 7.817 0.05 . 1 . . . . . . . . 4992 1 103 . 1 1 11 11 ASP HA H 1 4.681 0.05 . 1 . . . . . . . . 4992 1 104 . 1 1 11 11 ASP HB2 H 1 3.061 0.05 . 1 . . . . . . . . 4992 1 105 . 1 1 11 11 ASP HB3 H 1 3.061 0.05 . 1 . . . . . . . . 4992 1 106 . 1 1 11 11 ASP C C 13 179.724 0.2 . 1 . . . . . . . . 4992 1 107 . 1 1 11 11 ASP CA C 13 55.739 0.2 . 1 . . . . . . . . 4992 1 108 . 1 1 11 11 ASP CB C 13 42.954 0.2 . 1 . . . . . . . . 4992 1 109 . 1 1 11 11 ASP N N 15 115.814 0.2 . 1 . . . . . . . . 4992 1 110 . 1 1 12 12 ILE H H 1 7.503 0.05 . 1 . . . . . . . . 4992 1 111 . 1 1 12 12 ILE HA H 1 4.645 0.05 . 1 . . . . . . . . 4992 1 112 . 1 1 12 12 ILE HB H 1 1.734 0.05 . 1 . . . . . . . . 4992 1 113 . 1 1 12 12 ILE HG12 H 1 1.232 0.05 . 1 . . . . . . . . 4992 1 114 . 1 1 12 12 ILE HG13 H 1 1.232 0.05 . 1 . . . . . . . . 4992 1 115 . 1 1 12 12 ILE HG21 H 1 0.984 0.05 . 1 . . . . . . . . 4992 1 116 . 1 1 12 12 ILE HG22 H 1 0.984 0.05 . 1 . . . . . . . . 4992 1 117 . 1 1 12 12 ILE HG23 H 1 0.984 0.05 . 1 . . . . . . . . 4992 1 118 . 1 1 12 12 ILE C C 13 173.293 0.2 . 1 . . . . . . . . 4992 1 119 . 1 1 12 12 ILE CA C 13 57.884 0.2 . 1 . . . . . . . . 4992 1 120 . 1 1 12 12 ILE CB C 13 40.880 0.2 . 1 . . . . . . . . 4992 1 121 . 1 1 12 12 ILE CG1 C 13 28.694 0.2 . 1 . . . . . . . . 4992 1 122 . 1 1 12 12 ILE CG2 C 13 17.354 0.2 . 1 . . . . . . . . 4992 1 123 . 1 1 12 12 ILE N N 15 118.186 0.2 . 1 . . . . . . . . 4992 1 124 . 1 1 13 13 TRP H H 1 8.385 0.05 . 1 . . . . . . . . 4992 1 125 . 1 1 13 13 TRP HA H 1 4.865 0.05 . 1 . . . . . . . . 4992 1 126 . 1 1 13 13 TRP HB2 H 1 3.364 0.05 . 2 . . . . . . . . 4992 1 127 . 1 1 13 13 TRP HB3 H 1 3.112 0.05 . 2 . . . . . . . . 4992 1 128 . 1 1 13 13 TRP HE1 H 1 10.013 0.05 . 1 . . . . . . . . 4992 1 129 . 1 1 13 13 TRP HE3 H 1 7.653 0.05 . 1 . . . . . . . . 4992 1 130 . 1 1 13 13 TRP HZ2 H 1 7.498 0.05 . 3 . . . . . . . . 4992 1 131 . 1 1 13 13 TRP HZ3 H 1 7.131 0.05 . 3 . . . . . . . . 4992 1 132 . 1 1 13 13 TRP HH2 H 1 7.223 0.05 . 1 . . . . . . . . 4992 1 133 . 1 1 13 13 TRP C C 13 175.981 0.2 . 1 . . . . . . . . 4992 1 134 . 1 1 13 13 TRP CA C 13 55.486 0.2 . 1 . . . . . . . . 4992 1 135 . 1 1 13 13 TRP CB C 13 29.929 0.2 . 1 . . . . . . . . 4992 1 136 . 1 1 13 13 TRP N N 15 128.151 0.2 . 1 . . . . . . . . 4992 1 137 . 1 1 13 13 TRP NE1 N 15 128.725 0.2 . 1 . . . . . . . . 4992 1 138 . 1 1 14 14 VAL H H 1 8.002 0.05 . 1 . . . . . . . . 4992 1 139 . 1 1 14 14 VAL HA H 1 3.685 0.05 . 1 . . . . . . . . 4992 1 140 . 1 1 14 14 VAL HB H 1 1.927 0.05 . 1 . . . . . . . . 4992 1 141 . 1 1 14 14 VAL HG11 H 1 0.873 0.05 . 1 . . . . . . . . 4992 1 142 . 1 1 14 14 VAL HG12 H 1 0.873 0.05 . 1 . . . . . . . . 4992 1 143 . 1 1 14 14 VAL HG13 H 1 0.873 0.05 . 1 . . . . . . . . 4992 1 144 . 1 1 14 14 VAL HG21 H 1 0.873 0.05 . 1 . . . . . . . . 4992 1 145 . 1 1 14 14 VAL HG22 H 1 0.873 0.05 . 1 . . . . . . . . 4992 1 146 . 1 1 14 14 VAL HG23 H 1 0.873 0.05 . 1 . . . . . . . . 4992 1 147 . 1 1 14 14 VAL C C 13 177.702 0.2 . 1 . . . . . . . . 4992 1 148 . 1 1 14 14 VAL CA C 13 64.550 0.2 . 1 . . . . . . . . 4992 1 149 . 1 1 14 14 VAL CB C 13 31.333 0.2 . 1 . . . . . . . . 4992 1 150 . 1 1 14 14 VAL CG1 C 13 21.116 0.2 . 1 . . . . . . . . 4992 1 151 . 1 1 14 14 VAL CG2 C 13 21.116 0.2 . 1 . . . . . . . . 4992 1 152 . 1 1 14 14 VAL N N 15 119.590 0.2 . 1 . . . . . . . . 4992 1 153 . 1 1 15 15 GLY H H 1 9.682 0.05 . 1 . . . . . . . . 4992 1 154 . 1 1 15 15 GLY HA2 H 1 4.432 0.05 . 2 . . . . . . . . 4992 1 155 . 1 1 15 15 GLY HA3 H 1 3.780 0.05 . 2 . . . . . . . . 4992 1 156 . 1 1 15 15 GLY C C 13 173.466 0.2 . 1 . . . . . . . . 4992 1 157 . 1 1 15 15 GLY CA C 13 45.158 0.2 . 1 . . . . . . . . 4992 1 158 . 1 1 15 15 GLY N N 15 114.616 0.2 . 1 . . . . . . . . 4992 1 159 . 1 1 16 16 GLU H H 1 8.196 0.05 . 1 . . . . . . . . 4992 1 160 . 1 1 16 16 GLU HA H 1 4.961 0.05 . 1 . . . . . . . . 4992 1 161 . 1 1 16 16 GLU HB2 H 1 2.193 0.05 . 1 . . . . . . . . 4992 1 162 . 1 1 16 16 GLU HB3 H 1 2.193 0.05 . 1 . . . . . . . . 4992 1 163 . 1 1 16 16 GLU HG2 H 1 2.388 0.05 . 1 . . . . . . . . 4992 1 164 . 1 1 16 16 GLU HG3 H 1 2.388 0.05 . 1 . . . . . . . . 4992 1 165 . 1 1 16 16 GLU C C 13 173.462 0.2 . 1 . . . . . . . . 4992 1 166 . 1 1 16 16 GLU CA C 13 54.883 0.2 . 1 . . . . . . . . 4992 1 167 . 1 1 16 16 GLU CB C 13 32.665 0.2 . 1 . . . . . . . . 4992 1 168 . 1 1 16 16 GLU CG C 13 36.678 0.2 . 1 . . . . . . . . 4992 1 169 . 1 1 16 16 GLU N N 15 119.595 0.2 . 1 . . . . . . . . 4992 1 170 . 1 1 17 17 MET H H 1 8.500 0.05 . 1 . . . . . . . . 4992 1 171 . 1 1 17 17 MET HA H 1 5.808 0.05 . 1 . . . . . . . . 4992 1 172 . 1 1 17 17 MET HB2 H 1 1.750 0.05 . 2 . . . . . . . . 4992 1 173 . 1 1 17 17 MET HB3 H 1 1.573 0.05 . 2 . . . . . . . . 4992 1 174 . 1 1 17 17 MET HG2 H 1 2.520 0.05 . 2 . . . . . . . . 4992 1 175 . 1 1 17 17 MET HG3 H 1 2.322 0.05 . 2 . . . . . . . . 4992 1 176 . 1 1 17 17 MET C C 13 174.376 0.2 . 1 . . . . . . . . 4992 1 177 . 1 1 17 17 MET CA C 13 53.671 0.2 . 1 . . . . . . . . 4992 1 178 . 1 1 17 17 MET CB C 13 33.030 0.2 . 1 . . . . . . . . 4992 1 179 . 1 1 17 17 MET CG C 13 31.464 0.2 . 1 . . . . . . . . 4992 1 180 . 1 1 17 17 MET N N 15 115.439 0.2 . 1 . . . . . . . . 4992 1 181 . 1 1 18 18 GLU H H 1 8.974 0.05 . 1 . . . . . . . . 4992 1 182 . 1 1 18 18 GLU HA H 1 4.569 0.05 . 1 . . . . . . . . 4992 1 183 . 1 1 18 18 GLU HB2 H 1 2.005 0.05 . 2 . . . . . . . . 4992 1 184 . 1 1 18 18 GLU HB3 H 1 1.751 0.05 . 2 . . . . . . . . 4992 1 185 . 1 1 18 18 GLU HG2 H 1 2.005 0.05 . 1 . . . . . . . . 4992 1 186 . 1 1 18 18 GLU HG3 H 1 2.005 0.05 . 1 . . . . . . . . 4992 1 187 . 1 1 18 18 GLU C C 13 173.533 0.2 . 1 . . . . . . . . 4992 1 188 . 1 1 18 18 GLU CA C 13 55.382 0.2 . 1 . . . . . . . . 4992 1 189 . 1 1 18 18 GLU CB C 13 34.271 0.2 . 1 . . . . . . . . 4992 1 190 . 1 1 18 18 GLU CG C 13 35.956 0.2 . 1 . . . . . . . . 4992 1 191 . 1 1 18 18 GLU N N 15 121.146 0.2 . 1 . . . . . . . . 4992 1 192 . 1 1 19 19 THR H H 1 8.844 0.05 . 1 . . . . . . . . 4992 1 193 . 1 1 19 19 THR HA H 1 5.218 0.05 . 1 . . . . . . . . 4992 1 194 . 1 1 19 19 THR HB H 1 3.834 0.05 . 1 . . . . . . . . 4992 1 195 . 1 1 19 19 THR HG21 H 1 1.082 0.05 . 1 . . . . . . . . 4992 1 196 . 1 1 19 19 THR HG22 H 1 1.082 0.05 . 1 . . . . . . . . 4992 1 197 . 1 1 19 19 THR HG23 H 1 1.082 0.05 . 1 . . . . . . . . 4992 1 198 . 1 1 19 19 THR C C 13 174.249 0.2 . 1 . . . . . . . . 4992 1 199 . 1 1 19 19 THR CA C 13 63.085 0.2 . 1 . . . . . . . . 4992 1 200 . 1 1 19 19 THR CB C 13 69.294 0.2 . 1 . . . . . . . . 4992 1 201 . 1 1 19 19 THR CG2 C 13 22.699 0.2 . 1 . . . . . . . . 4992 1 202 . 1 1 19 19 THR N N 15 121.170 0.2 . 1 . . . . . . . . 4992 1 203 . 1 1 20 20 PHE H H 1 9.262 0.05 . 1 . . . . . . . . 4992 1 204 . 1 1 20 20 PHE HA H 1 4.746 0.05 . 1 . . . . . . . . 4992 1 205 . 1 1 20 20 PHE HB2 H 1 3.093 0.05 . 2 . . . . . . . . 4992 1 206 . 1 1 20 20 PHE HB3 H 1 2.350 0.05 . 2 . . . . . . . . 4992 1 207 . 1 1 20 20 PHE HD1 H 1 6.917 0.05 . 1 . . . . . . . . 4992 1 208 . 1 1 20 20 PHE HE1 H 1 7.055 0.05 . 2 . . . . . . . . 4992 1 209 . 1 1 20 20 PHE HZ H 1 7.168 0.05 . 2 . . . . . . . . 4992 1 210 . 1 1 20 20 PHE C C 13 173.433 0.2 . 1 . . . . . . . . 4992 1 211 . 1 1 20 20 PHE CA C 13 56.771 0.2 . 1 . . . . . . . . 4992 1 212 . 1 1 20 20 PHE CB C 13 44.057 0.2 . 1 . . . . . . . . 4992 1 213 . 1 1 20 20 PHE N N 15 125.486 0.2 . 1 . . . . . . . . 4992 1 214 . 1 1 21 21 GLU H H 1 8.571 0.05 . 1 . . . . . . . . 4992 1 215 . 1 1 21 21 GLU HA H 1 5.336 0.05 . 1 . . . . . . . . 4992 1 216 . 1 1 21 21 GLU HB2 H 1 1.956 0.05 . 1 . . . . . . . . 4992 1 217 . 1 1 21 21 GLU HB3 H 1 1.956 0.05 . 1 . . . . . . . . 4992 1 218 . 1 1 21 21 GLU HG2 H 1 2.144 0.05 . 1 . . . . . . . . 4992 1 219 . 1 1 21 21 GLU HG3 H 1 2.144 0.05 . 1 . . . . . . . . 4992 1 220 . 1 1 21 21 GLU C C 13 177.119 0.2 . 1 . . . . . . . . 4992 1 221 . 1 1 21 21 GLU CA C 13 54.581 0.2 . 1 . . . . . . . . 4992 1 222 . 1 1 21 21 GLU CB C 13 33.048 0.2 . 1 . . . . . . . . 4992 1 223 . 1 1 21 21 GLU CG C 13 36.332 0.2 . 1 . . . . . . . . 4992 1 224 . 1 1 21 21 GLU N N 15 119.658 0.2 . 1 . . . . . . . . 4992 1 225 . 1 1 22 22 THR H H 1 8.683 0.05 . 1 . . . . . . . . 4992 1 226 . 1 1 22 22 THR HA H 1 4.663 0.05 . 1 . . . . . . . . 4992 1 227 . 1 1 22 22 THR HB H 1 4.491 0.05 . 1 . . . . . . . . 4992 1 228 . 1 1 22 22 THR HG21 H 1 0.933 0.05 . 1 . . . . . . . . 4992 1 229 . 1 1 22 22 THR HG22 H 1 0.933 0.05 . 1 . . . . . . . . 4992 1 230 . 1 1 22 22 THR HG23 H 1 0.933 0.05 . 1 . . . . . . . . 4992 1 231 . 1 1 22 22 THR C C 13 177.519 0.2 . 1 . . . . . . . . 4992 1 232 . 1 1 22 22 THR CA C 13 61.113 0.2 . 1 . . . . . . . . 4992 1 233 . 1 1 22 22 THR CB C 13 69.753 0.2 . 1 . . . . . . . . 4992 1 234 . 1 1 22 22 THR CG2 C 13 21.727 0.2 . 1 . . . . . . . . 4992 1 235 . 1 1 22 22 THR N N 15 114.246 0.2 . 1 . . . . . . . . 4992 1 236 . 1 1 23 23 SER H H 1 9.949 0.05 . 1 . . . . . . . . 4992 1 237 . 1 1 23 23 SER HA H 1 4.156 0.05 . 1 . . . . . . . . 4992 1 238 . 1 1 23 23 SER HB2 H 1 3.971 0.05 . 1 . . . . . . . . 4992 1 239 . 1 1 23 23 SER HB3 H 1 3.971 0.05 . 1 . . . . . . . . 4992 1 240 . 1 1 23 23 SER C C 13 175.751 0.2 . 1 . . . . . . . . 4992 1 241 . 1 1 23 23 SER CA C 13 61.683 0.2 . 1 . . . . . . . . 4992 1 242 . 1 1 23 23 SER CB C 13 62.661 0.2 . 1 . . . . . . . . 4992 1 243 . 1 1 23 23 SER N N 15 117.499 0.2 . 1 . . . . . . . . 4992 1 244 . 1 1 24 24 ASP H H 1 7.903 0.05 . 1 . . . . . . . . 4992 1 245 . 1 1 24 24 ASP HA H 1 4.709 0.05 . 1 . . . . . . . . 4992 1 246 . 1 1 24 24 ASP HB2 H 1 3.047 0.05 . 2 . . . . . . . . 4992 1 247 . 1 1 24 24 ASP HB3 H 1 2.550 0.05 . 2 . . . . . . . . 4992 1 248 . 1 1 24 24 ASP C C 13 177.090 0.2 . 1 . . . . . . . . 4992 1 249 . 1 1 24 24 ASP CA C 13 52.877 0.2 . 1 . . . . . . . . 4992 1 250 . 1 1 24 24 ASP CB C 13 40.304 0.2 . 1 . . . . . . . . 4992 1 251 . 1 1 24 24 ASP N N 15 118.975 0.2 . 1 . . . . . . . . 4992 1 252 . 1 1 25 25 GLY H H 1 8.024 0.05 . 1 . . . . . . . . 4992 1 253 . 1 1 25 25 GLY HA2 H 1 4.257 0.05 . 2 . . . . . . . . 4992 1 254 . 1 1 25 25 GLY HA3 H 1 3.689 0.05 . 2 . . . . . . . . 4992 1 255 . 1 1 25 25 GLY C C 13 174.440 0.2 . 1 . . . . . . . . 4992 1 256 . 1 1 25 25 GLY CA C 13 44.989 0.2 . 1 . . . . . . . . 4992 1 257 . 1 1 25 25 GLY N N 15 108.073 0.2 . 1 . . . . . . . . 4992 1 258 . 1 1 26 26 THR H H 1 7.815 0.05 . 1 . . . . . . . . 4992 1 259 . 1 1 26 26 THR HA H 1 3.967 0.05 . 1 . . . . . . . . 4992 1 260 . 1 1 26 26 THR HB H 1 4.221 0.05 . 1 . . . . . . . . 4992 1 261 . 1 1 26 26 THR HG21 H 1 1.058 0.05 . 1 . . . . . . . . 4992 1 262 . 1 1 26 26 THR HG22 H 1 1.058 0.05 . 1 . . . . . . . . 4992 1 263 . 1 1 26 26 THR HG23 H 1 1.058 0.05 . 1 . . . . . . . . 4992 1 264 . 1 1 26 26 THR C C 13 173.658 0.2 . 1 . . . . . . . . 4992 1 265 . 1 1 26 26 THR CA C 13 64.688 0.2 . 1 . . . . . . . . 4992 1 266 . 1 1 26 26 THR CB C 13 67.265 0.2 . 1 . . . . . . . . 4992 1 267 . 1 1 26 26 THR CG2 C 13 21.100 0.2 . 1 . . . . . . . . 4992 1 268 . 1 1 26 26 THR N N 15 120.111 0.2 . 1 . . . . . . . . 4992 1 269 . 1 1 27 27 GLU H H 1 8.730 0.05 . 1 . . . . . . . . 4992 1 270 . 1 1 27 27 GLU HA H 1 4.917 0.05 . 1 . . . . . . . . 4992 1 271 . 1 1 27 27 GLU HB2 H 1 1.951 0.05 . 2 . . . . . . . . 4992 1 272 . 1 1 27 27 GLU HB3 H 1 1.657 0.05 . 2 . . . . . . . . 4992 1 273 . 1 1 27 27 GLU HG2 H 1 2.499 0.05 . 2 . . . . . . . . 4992 1 274 . 1 1 27 27 GLU HG3 H 1 2.242 0.05 . 2 . . . . . . . . 4992 1 275 . 1 1 27 27 GLU C C 13 174.639 0.2 . 1 . . . . . . . . 4992 1 276 . 1 1 27 27 GLU CA C 13 55.278 0.2 . 1 . . . . . . . . 4992 1 277 . 1 1 27 27 GLU CB C 13 30.509 0.2 . 1 . . . . . . . . 4992 1 278 . 1 1 27 27 GLU CG C 13 35.594 0.2 . 1 . . . . . . . . 4992 1 279 . 1 1 27 27 GLU N N 15 126.418 0.2 . 1 . . . . . . . . 4992 1 280 . 1 1 28 28 VAL H H 1 9.325 0.05 . 1 . . . . . . . . 4992 1 281 . 1 1 28 28 VAL HA H 1 4.418 0.05 . 1 . . . . . . . . 4992 1 282 . 1 1 28 28 VAL HB H 1 1.747 0.05 . 1 . . . . . . . . 4992 1 283 . 1 1 28 28 VAL HG11 H 1 0.496 0.05 . 1 . . . . . . . . 4992 1 284 . 1 1 28 28 VAL HG12 H 1 0.496 0.05 . 1 . . . . . . . . 4992 1 285 . 1 1 28 28 VAL HG13 H 1 0.496 0.05 . 1 . . . . . . . . 4992 1 286 . 1 1 28 28 VAL HG21 H 1 0.496 0.05 . 1 . . . . . . . . 4992 1 287 . 1 1 28 28 VAL HG22 H 1 0.496 0.05 . 1 . . . . . . . . 4992 1 288 . 1 1 28 28 VAL HG23 H 1 0.496 0.05 . 1 . . . . . . . . 4992 1 289 . 1 1 28 28 VAL C C 13 173.484 0.2 . 1 . . . . . . . . 4992 1 290 . 1 1 28 28 VAL CA C 13 60.785 0.2 . 1 . . . . . . . . 4992 1 291 . 1 1 28 28 VAL CB C 13 35.635 0.2 . 1 . . . . . . . . 4992 1 292 . 1 1 28 28 VAL CG1 C 13 22.156 0.2 . 2 . . . . . . . . 4992 1 293 . 1 1 28 28 VAL CG2 C 13 20.641 0.2 . 2 . . . . . . . . 4992 1 294 . 1 1 28 28 VAL N N 15 122.741 0.2 . 1 . . . . . . . . 4992 1 295 . 1 1 29 29 LEU H H 1 9.110 0.05 . 1 . . . . . . . . 4992 1 296 . 1 1 29 29 LEU HA H 1 4.747 0.05 . 1 . . . . . . . . 4992 1 297 . 1 1 29 29 LEU HB2 H 1 1.805 0.05 . 2 . . . . . . . . 4992 1 298 . 1 1 29 29 LEU HB3 H 1 1.449 0.05 . 2 . . . . . . . . 4992 1 299 . 1 1 29 29 LEU HG H 1 1.271 0.05 . 1 . . . . . . . . 4992 1 300 . 1 1 29 29 LEU HD11 H 1 0.783 0.05 . 1 . . . . . . . . 4992 1 301 . 1 1 29 29 LEU HD12 H 1 0.783 0.05 . 1 . . . . . . . . 4992 1 302 . 1 1 29 29 LEU HD13 H 1 0.783 0.05 . 1 . . . . . . . . 4992 1 303 . 1 1 29 29 LEU HD21 H 1 0.783 0.05 . 1 . . . . . . . . 4992 1 304 . 1 1 29 29 LEU HD22 H 1 0.783 0.05 . 1 . . . . . . . . 4992 1 305 . 1 1 29 29 LEU HD23 H 1 0.783 0.05 . 1 . . . . . . . . 4992 1 306 . 1 1 29 29 LEU C C 13 174.376 0.2 . 1 . . . . . . . . 4992 1 307 . 1 1 29 29 LEU CA C 13 54.037 0.2 . 1 . . . . . . . . 4992 1 308 . 1 1 29 29 LEU CB C 13 44.293 0.2 . 1 . . . . . . . . 4992 1 309 . 1 1 29 29 LEU CG C 13 26.048 0.2 . 1 . . . . . . . . 4992 1 310 . 1 1 29 29 LEU CD1 C 13 23.510 0.2 . 1 . . . . . . . . 4992 1 311 . 1 1 29 29 LEU CD2 C 13 23.510 0.2 . 1 . . . . . . . . 4992 1 312 . 1 1 29 29 LEU N N 15 128.193 0.2 . 1 . . . . . . . . 4992 1 313 . 1 1 30 30 ILE H H 1 9.225 0.05 . 1 . . . . . . . . 4992 1 314 . 1 1 30 30 ILE HA H 1 5.075 0.05 . 1 . . . . . . . . 4992 1 315 . 1 1 30 30 ILE HB H 1 2.194 0.05 . 1 . . . . . . . . 4992 1 316 . 1 1 30 30 ILE HG12 H 1 1.561 0.05 . 2 . . . . . . . . 4992 1 317 . 1 1 30 30 ILE HG13 H 1 1.319 0.05 . 2 . . . . . . . . 4992 1 318 . 1 1 30 30 ILE HG21 H 1 0.764 0.05 . 1 . . . . . . . . 4992 1 319 . 1 1 30 30 ILE HG22 H 1 0.764 0.05 . 1 . . . . . . . . 4992 1 320 . 1 1 30 30 ILE HG23 H 1 0.764 0.05 . 1 . . . . . . . . 4992 1 321 . 1 1 30 30 ILE HD11 H 1 0.764 0.05 . 1 . . . . . . . . 4992 1 322 . 1 1 30 30 ILE HD12 H 1 0.764 0.05 . 1 . . . . . . . . 4992 1 323 . 1 1 30 30 ILE HD13 H 1 0.764 0.05 . 1 . . . . . . . . 4992 1 324 . 1 1 30 30 ILE C C 13 174.715 0.2 . 1 . . . . . . . . 4992 1 325 . 1 1 30 30 ILE CA C 13 57.696 0.2 . 1 . . . . . . . . 4992 1 326 . 1 1 30 30 ILE CB C 13 36.737 0.2 . 1 . . . . . . . . 4992 1 327 . 1 1 30 30 ILE CG1 C 13 27.033 0.2 . 1 . . . . . . . . 4992 1 328 . 1 1 30 30 ILE CG2 C 13 17.531 0.2 . 1 . . . . . . . . 4992 1 329 . 1 1 30 30 ILE CD1 C 13 10.725 0.2 . 1 . . . . . . . . 4992 1 330 . 1 1 30 30 ILE N N 15 128.022 0.2 . 1 . . . . . . . . 4992 1 331 . 1 1 31 31 VAL H H 1 8.839 0.05 . 1 . . . . . . . . 4992 1 332 . 1 1 31 31 VAL HA H 1 4.451 0.05 . 1 . . . . . . . . 4992 1 333 . 1 1 31 31 VAL HB H 1 1.946 0.05 . 1 . . . . . . . . 4992 1 334 . 1 1 31 31 VAL HG11 H 1 0.781 0.05 . 2 . . . . . . . . 4992 1 335 . 1 1 31 31 VAL HG12 H 1 0.781 0.05 . 2 . . . . . . . . 4992 1 336 . 1 1 31 31 VAL HG13 H 1 0.781 0.05 . 2 . . . . . . . . 4992 1 337 . 1 1 31 31 VAL HG21 H 1 0.624 0.05 . 2 . . . . . . . . 4992 1 338 . 1 1 31 31 VAL HG22 H 1 0.624 0.05 . 2 . . . . . . . . 4992 1 339 . 1 1 31 31 VAL HG23 H 1 0.624 0.05 . 2 . . . . . . . . 4992 1 340 . 1 1 31 31 VAL C C 13 173.858 0.2 . 1 . . . . . . . . 4992 1 341 . 1 1 31 31 VAL CA C 13 59.921 0.2 . 1 . . . . . . . . 4992 1 342 . 1 1 31 31 VAL CB C 13 34.837 0.2 . 1 . . . . . . . . 4992 1 343 . 1 1 31 31 VAL CG1 C 13 21.347 0.2 . 1 . . . . . . . . 4992 1 344 . 1 1 31 31 VAL CG2 C 13 21.347 0.2 . 1 . . . . . . . . 4992 1 345 . 1 1 31 31 VAL N N 15 124.581 0.2 . 1 . . . . . . . . 4992 1 346 . 1 1 32 32 ASN H H 1 8.279 0.05 . 1 . . . . . . . . 4992 1 347 . 1 1 32 32 ASN HA H 1 4.996 0.05 . 1 . . . . . . . . 4992 1 348 . 1 1 32 32 ASN HB2 H 1 3.679 0.05 . 2 . . . . . . . . 4992 1 349 . 1 1 32 32 ASN HB3 H 1 2.113 0.05 . 2 . . . . . . . . 4992 1 350 . 1 1 32 32 ASN C C 13 174.212 0.2 . 1 . . . . . . . . 4992 1 351 . 1 1 32 32 ASN CA C 13 51.016 0.2 . 1 . . . . . . . . 4992 1 352 . 1 1 32 32 ASN CB C 13 37.547 0.2 . 1 . . . . . . . . 4992 1 353 . 1 1 32 32 ASN N N 15 123.046 0.2 . 1 . . . . . . . . 4992 1 354 . 1 1 33 33 SER H H 1 7.880 0.05 . 1 . . . . . . . . 4992 1 355 . 1 1 33 33 SER HA H 1 5.046 0.05 . 1 . . . . . . . . 4992 1 356 . 1 1 33 33 SER HB2 H 1 4.356 0.05 . 2 . . . . . . . . 4992 1 357 . 1 1 33 33 SER HB3 H 1 4.003 0.05 . 2 . . . . . . . . 4992 1 358 . 1 1 33 33 SER C C 13 177.129 0.2 . 1 . . . . . . . . 4992 1 359 . 1 1 33 33 SER CA C 13 56.700 0.2 . 1 . . . . . . . . 4992 1 360 . 1 1 33 33 SER CB C 13 63.668 0.2 . 1 . . . . . . . . 4992 1 361 . 1 1 33 33 SER N N 15 117.144 0.2 . 1 . . . . . . . . 4992 1 362 . 1 1 34 34 GLU H H 1 9.448 0.05 . 1 . . . . . . . . 4992 1 363 . 1 1 34 34 GLU HA H 1 3.866 0.05 . 1 . . . . . . . . 4992 1 364 . 1 1 34 34 GLU HB2 H 1 2.016 0.05 . 1 . . . . . . . . 4992 1 365 . 1 1 34 34 GLU HB3 H 1 2.016 0.05 . 1 . . . . . . . . 4992 1 366 . 1 1 34 34 GLU HG2 H 1 2.252 0.05 . 1 . . . . . . . . 4992 1 367 . 1 1 34 34 GLU HG3 H 1 2.252 0.05 . 1 . . . . . . . . 4992 1 368 . 1 1 34 34 GLU C C 13 177.598 0.2 . 1 . . . . . . . . 4992 1 369 . 1 1 34 34 GLU CA C 13 59.856 0.2 . 1 . . . . . . . . 4992 1 370 . 1 1 34 34 GLU CB C 13 29.683 0.2 . 1 . . . . . . . . 4992 1 371 . 1 1 34 34 GLU CG C 13 36.158 0.2 . 1 . . . . . . . . 4992 1 372 . 1 1 34 34 GLU N N 15 130.995 0.2 . 1 . . . . . . . . 4992 1 373 . 1 1 35 35 GLU H H 1 8.067 0.05 . 1 . . . . . . . . 4992 1 374 . 1 1 35 35 GLU HA H 1 4.144 0.05 . 1 . . . . . . . . 4992 1 375 . 1 1 35 35 GLU HB2 H 1 1.587 0.05 . 2 . . . . . . . . 4992 1 376 . 1 1 35 35 GLU HB3 H 1 1.369 0.05 . 2 . . . . . . . . 4992 1 377 . 1 1 35 35 GLU HG2 H 1 2.062 0.05 . 2 . . . . . . . . 4992 1 378 . 1 1 35 35 GLU HG3 H 1 1.793 0.05 . 2 . . . . . . . . 4992 1 379 . 1 1 35 35 GLU C C 13 178.071 0.2 . 1 . . . . . . . . 4992 1 380 . 1 1 35 35 GLU CA C 13 57.837 0.2 . 1 . . . . . . . . 4992 1 381 . 1 1 35 35 GLU CB C 13 30.719 0.2 . 1 . . . . . . . . 4992 1 382 . 1 1 35 35 GLU CG C 13 36.057 0.2 . 1 . . . . . . . . 4992 1 383 . 1 1 35 35 GLU N N 15 114.684 0.2 . 1 . . . . . . . . 4992 1 384 . 1 1 36 36 HIS H H 1 7.711 0.05 . 1 . . . . . . . . 4992 1 385 . 1 1 36 36 HIS HA H 1 4.984 0.05 . 1 . . . . . . . . 4992 1 386 . 1 1 36 36 HIS HB2 H 1 3.532 0.05 . 2 . . . . . . . . 4992 1 387 . 1 1 36 36 HIS HB3 H 1 2.767 0.05 . 2 . . . . . . . . 4992 1 388 . 1 1 36 36 HIS HE1 H 1 8.499 0.05 . 2 . . . . . . . . 4992 1 389 . 1 1 36 36 HIS HD2 H 1 7.331 0.05 . 2 . . . . . . . . 4992 1 390 . 1 1 36 36 HIS C C 13 174.766 0.2 . 1 . . . . . . . . 4992 1 391 . 1 1 36 36 HIS CA C 13 55.285 0.2 . 1 . . . . . . . . 4992 1 392 . 1 1 36 36 HIS CB C 13 31.195 0.2 . 1 . . . . . . . . 4992 1 393 . 1 1 36 36 HIS N N 15 111.825 0.2 . 1 . . . . . . . . 4992 1 394 . 1 1 36 36 HIS ND1 N 15 179.565 0.2 . 1 . . . . . . . . 4992 1 395 . 1 1 36 36 HIS NE2 N 15 173.544 0.2 . 1 . . . . . . . . 4992 1 396 . 1 1 37 37 GLY H H 1 8.291 0.05 . 1 . . . . . . . . 4992 1 397 . 1 1 37 37 GLY HA2 H 1 4.259 0.05 . 2 . . . . . . . . 4992 1 398 . 1 1 37 37 GLY HA3 H 1 4.006 0.05 . 2 . . . . . . . . 4992 1 399 . 1 1 37 37 GLY C C 13 173.466 0.2 . 1 . . . . . . . . 4992 1 400 . 1 1 37 37 GLY CA C 13 44.686 0.2 . 1 . . . . . . . . 4992 1 401 . 1 1 37 37 GLY N N 15 111.130 0.2 . 1 . . . . . . . . 4992 1 402 . 1 1 38 38 VAL H H 1 8.206 0.05 . 1 . . . . . . . . 4992 1 403 . 1 1 38 38 VAL HA H 1 4.532 0.05 . 1 . . . . . . . . 4992 1 404 . 1 1 38 38 VAL HB H 1 1.801 0.05 . 1 . . . . . . . . 4992 1 405 . 1 1 38 38 VAL HG11 H 1 0.776 0.05 . 1 . . . . . . . . 4992 1 406 . 1 1 38 38 VAL HG12 H 1 0.776 0.05 . 1 . . . . . . . . 4992 1 407 . 1 1 38 38 VAL HG13 H 1 0.776 0.05 . 1 . . . . . . . . 4992 1 408 . 1 1 38 38 VAL HG21 H 1 0.776 0.05 . 1 . . . . . . . . 4992 1 409 . 1 1 38 38 VAL HG22 H 1 0.776 0.05 . 1 . . . . . . . . 4992 1 410 . 1 1 38 38 VAL HG23 H 1 0.776 0.05 . 1 . . . . . . . . 4992 1 411 . 1 1 38 38 VAL C C 13 175.654 0.2 . 1 . . . . . . . . 4992 1 412 . 1 1 38 38 VAL CA C 13 63.805 0.2 . 1 . . . . . . . . 4992 1 413 . 1 1 38 38 VAL CB C 13 31.139 0.2 . 1 . . . . . . . . 4992 1 414 . 1 1 38 38 VAL CG1 C 13 21.950 0.2 . 1 . . . . . . . . 4992 1 415 . 1 1 38 38 VAL CG2 C 13 21.950 0.2 . 1 . . . . . . . . 4992 1 416 . 1 1 38 38 VAL N N 15 120.239 0.2 . 1 . . . . . . . . 4992 1 417 . 1 1 39 39 LYS H H 1 9.026 0.05 . 1 . . . . . . . . 4992 1 418 . 1 1 39 39 LYS HA H 1 4.528 0.05 . 1 . . . . . . . . 4992 1 419 . 1 1 39 39 LYS HB2 H 1 1.636 0.05 . 2 . . . . . . . . 4992 1 420 . 1 1 39 39 LYS HB3 H 1 1.301 0.05 . 2 . . . . . . . . 4992 1 421 . 1 1 39 39 LYS HG2 H 1 0.751 0.05 . 1 . . . . . . . . 4992 1 422 . 1 1 39 39 LYS HG3 H 1 0.751 0.05 . 1 . . . . . . . . 4992 1 423 . 1 1 39 39 LYS C C 13 173.370 0.2 . 1 . . . . . . . . 4992 1 424 . 1 1 39 39 LYS CA C 13 52.645 0.2 . 1 . . . . . . . . 4992 1 425 . 1 1 39 39 LYS CB C 13 36.427 0.2 . 1 . . . . . . . . 4992 1 426 . 1 1 39 39 LYS CG C 13 22.336 0.2 . 1 . . . . . . . . 4992 1 427 . 1 1 39 39 LYS CD C 13 27.430 0.2 . 1 . . . . . . . . 4992 1 428 . 1 1 39 39 LYS CE C 13 41.984 0.2 . 1 . . . . . . . . 4992 1 429 . 1 1 39 39 LYS N N 15 127.983 0.2 . 1 . . . . . . . . 4992 1 430 . 1 1 40 40 ALA H H 1 8.061 0.05 . 1 . . . . . . . . 4992 1 431 . 1 1 40 40 ALA HA H 1 5.613 0.05 . 1 . . . . . . . . 4992 1 432 . 1 1 40 40 ALA HB1 H 1 1.142 0.05 . 1 . . . . . . . . 4992 1 433 . 1 1 40 40 ALA HB2 H 1 1.142 0.05 . 1 . . . . . . . . 4992 1 434 . 1 1 40 40 ALA HB3 H 1 1.142 0.05 . 1 . . . . . . . . 4992 1 435 . 1 1 40 40 ALA C C 13 175.333 0.2 . 1 . . . . . . . . 4992 1 436 . 1 1 40 40 ALA CA C 13 49.714 0.2 . 1 . . . . . . . . 4992 1 437 . 1 1 40 40 ALA CB C 13 23.183 0.2 . 1 . . . . . . . . 4992 1 438 . 1 1 40 40 ALA N N 15 121.981 0.2 . 1 . . . . . . . . 4992 1 439 . 1 1 41 41 TYR H H 1 9.384 0.05 . 1 . . . . . . . . 4992 1 440 . 1 1 41 41 TYR HA H 1 5.914 0.05 . 1 . . . . . . . . 4992 1 441 . 1 1 41 41 TYR HB2 H 1 3.227 0.05 . 2 . . . . . . . . 4992 1 442 . 1 1 41 41 TYR HB3 H 1 2.411 0.05 . 2 . . . . . . . . 4992 1 443 . 1 1 41 41 TYR HD1 H 1 6.816 0.05 . 2 . . . . . . . . 4992 1 444 . 1 1 41 41 TYR HE1 H 1 6.537 0.05 . 2 . . . . . . . . 4992 1 445 . 1 1 41 41 TYR C C 13 175.897 0.2 . 1 . . . . . . . . 4992 1 446 . 1 1 41 41 TYR CA C 13 55.416 0.2 . 1 . . . . . . . . 4992 1 447 . 1 1 41 41 TYR CB C 13 45.630 0.2 . 1 . . . . . . . . 4992 1 448 . 1 1 41 41 TYR N N 15 119.636 0.2 . 1 . . . . . . . . 4992 1 449 . 1 1 42 42 GLN H H 1 8.080 0.05 . 1 . . . . . . . . 4992 1 450 . 1 1 42 42 GLN HA H 1 4.713 0.05 . 1 . . . . . . . . 4992 1 451 . 1 1 42 42 GLN HB2 H 1 2.167 0.05 . 2 . . . . . . . . 4992 1 452 . 1 1 42 42 GLN HB3 H 1 2.013 0.05 . 2 . . . . . . . . 4992 1 453 . 1 1 42 42 GLN HG2 H 1 2.648 0.05 . 1 . . . . . . . . 4992 1 454 . 1 1 42 42 GLN HG3 H 1 2.648 0.05 . 1 . . . . . . . . 4992 1 455 . 1 1 42 42 GLN C C 13 171.804 0.2 . 1 . . . . . . . . 4992 1 456 . 1 1 42 42 GLN CA C 13 55.731 0.2 . 1 . . . . . . . . 4992 1 457 . 1 1 42 42 GLN CB C 13 30.240 0.2 . 1 . . . . . . . . 4992 1 458 . 1 1 42 42 GLN CG C 13 34.291 0.2 . 1 . . . . . . . . 4992 1 459 . 1 1 42 42 GLN N N 15 116.548 0.2 . 1 . . . . . . . . 4992 1 460 . 1 1 43 43 ALA H H 1 6.930 0.05 . 1 . . . . . . . . 4992 1 461 . 1 1 43 43 ALA HA H 1 4.465 0.05 . 1 . . . . . . . . 4992 1 462 . 1 1 43 43 ALA HB1 H 1 1.239 0.05 . 1 . . . . . . . . 4992 1 463 . 1 1 43 43 ALA HB2 H 1 1.239 0.05 . 1 . . . . . . . . 4992 1 464 . 1 1 43 43 ALA HB3 H 1 1.239 0.05 . 1 . . . . . . . . 4992 1 465 . 1 1 43 43 ALA C C 13 179.241 0.2 . 1 . . . . . . . . 4992 1 466 . 1 1 43 43 ALA CA C 13 53.315 0.2 . 1 . . . . . . . . 4992 1 467 . 1 1 43 43 ALA CB C 13 20.816 0.2 . 1 . . . . . . . . 4992 1 468 . 1 1 43 43 ALA N N 15 117.405 0.2 . 1 . . . . . . . . 4992 1 469 . 1 1 50 50 ILE CA C 13 58.820 0.05 . 1 . . . . . . . . 4992 1 470 . 1 1 50 50 ILE C C 13 175.498 0.2 . 1 . . . . . . . . 4992 1 471 . 1 1 50 50 ILE CB C 13 42.699 0.2 . 1 . . . . . . . . 4992 1 472 . 1 1 50 50 ILE CG2 C 13 18.553 0.2 . 1 . . . . . . . . 4992 1 473 . 1 1 51 51 LEU H H 1 8.732 0.05 . 1 . . . . . . . . 4992 1 474 . 1 1 51 51 LEU HA H 1 4.509 0.05 . 1 . . . . . . . . 4992 1 475 . 1 1 51 51 LEU HB2 H 1 1.658 0.05 . 1 . . . . . . . . 4992 1 476 . 1 1 51 51 LEU HB3 H 1 1.658 0.05 . 1 . . . . . . . . 4992 1 477 . 1 1 51 51 LEU HG H 1 1.572 0.05 . 1 . . . . . . . . 4992 1 478 . 1 1 51 51 LEU HD11 H 1 0.881 0.05 . 1 . . . . . . . . 4992 1 479 . 1 1 51 51 LEU HD12 H 1 0.881 0.05 . 1 . . . . . . . . 4992 1 480 . 1 1 51 51 LEU HD13 H 1 0.881 0.05 . 1 . . . . . . . . 4992 1 481 . 1 1 51 51 LEU HD21 H 1 0.881 0.05 . 1 . . . . . . . . 4992 1 482 . 1 1 51 51 LEU HD22 H 1 0.881 0.05 . 1 . . . . . . . . 4992 1 483 . 1 1 51 51 LEU HD23 H 1 0.881 0.05 . 1 . . . . . . . . 4992 1 484 . 1 1 51 51 LEU C C 13 179.724 0.2 . 1 . . . . . . . . 4992 1 485 . 1 1 51 51 LEU CA C 13 55.699 0.2 . 1 . . . . . . . . 4992 1 486 . 1 1 51 51 LEU CB C 13 41.957 0.2 . 1 . . . . . . . . 4992 1 487 . 1 1 51 51 LEU CG C 13 25.466 0.2 . 1 . . . . . . . . 4992 1 488 . 1 1 51 51 LEU CD1 C 13 23.529 0.2 . 1 . . . . . . . . 4992 1 489 . 1 1 51 51 LEU CD2 C 13 23.529 0.2 . 1 . . . . . . . . 4992 1 490 . 1 1 51 51 LEU N N 15 128.195 0.2 . 1 . . . . . . . . 4992 1 491 . 1 1 52 52 LEU H H 1 8.802 0.05 . 1 . . . . . . . . 4992 1 492 . 1 1 52 52 LEU HA H 1 4.216 0.05 . 1 . . . . . . . . 4992 1 493 . 1 1 52 52 LEU HB2 H 1 1.827 0.05 . 2 . . . . . . . . 4992 1 494 . 1 1 52 52 LEU HB3 H 1 1.074 0.05 . 2 . . . . . . . . 4992 1 495 . 1 1 52 52 LEU HG H 1 0.721 0.05 . 1 . . . . . . . . 4992 1 496 . 1 1 52 52 LEU HD11 H 1 0.601 0.05 . 1 . . . . . . . . 4992 1 497 . 1 1 52 52 LEU HD12 H 1 0.601 0.05 . 1 . . . . . . . . 4992 1 498 . 1 1 52 52 LEU HD13 H 1 0.601 0.05 . 1 . . . . . . . . 4992 1 499 . 1 1 52 52 LEU HD21 H 1 0.601 0.05 . 1 . . . . . . . . 4992 1 500 . 1 1 52 52 LEU HD22 H 1 0.601 0.05 . 1 . . . . . . . . 4992 1 501 . 1 1 52 52 LEU HD23 H 1 0.601 0.05 . 1 . . . . . . . . 4992 1 502 . 1 1 52 52 LEU C C 13 178.978 0.2 . 1 . . . . . . . . 4992 1 503 . 1 1 52 52 LEU CA C 13 57.833 0.2 . 1 . . . . . . . . 4992 1 504 . 1 1 52 52 LEU CB C 13 42.582 0.2 . 1 . . . . . . . . 4992 1 505 . 1 1 52 52 LEU CG C 13 27.613 0.2 . 1 . . . . . . . . 4992 1 506 . 1 1 52 52 LEU CD1 C 13 25.766 0.2 . 1 . . . . . . . . 4992 1 507 . 1 1 52 52 LEU CD2 C 13 25.766 0.2 . 1 . . . . . . . . 4992 1 508 . 1 1 52 52 LEU N N 15 129.316 0.2 . 1 . . . . . . . . 4992 1 509 . 1 1 53 53 SER H H 1 9.622 0.05 . 1 . . . . . . . . 4992 1 510 . 1 1 53 53 SER HA H 1 4.078 0.05 . 1 . . . . . . . . 4992 1 511 . 1 1 53 53 SER HB2 H 1 3.713 0.05 . 2 . . . . . . . . 4992 1 512 . 1 1 53 53 SER HB3 H 1 3.576 0.05 . 2 . . . . . . . . 4992 1 513 . 1 1 53 53 SER C C 13 175.512 0.2 . 1 . . . . . . . . 4992 1 514 . 1 1 53 53 SER CA C 13 61.152 0.2 . 1 . . . . . . . . 4992 1 515 . 1 1 53 53 SER CB C 13 61.227 0.2 . 1 . . . . . . . . 4992 1 516 . 1 1 53 53 SER N N 15 112.421 0.2 . 1 . . . . . . . . 4992 1 517 . 1 1 54 54 GLU H H 1 7.156 0.05 . 1 . . . . . . . . 4992 1 518 . 1 1 54 54 GLU HA H 1 4.447 0.05 . 1 . . . . . . . . 4992 1 519 . 1 1 54 54 GLU HB2 H 1 2.039 0.05 . 2 . . . . . . . . 4992 1 520 . 1 1 54 54 GLU HB3 H 1 2.269 0.05 . 2 . . . . . . . . 4992 1 521 . 1 1 54 54 GLU HG2 H 1 2.352 0.05 . 1 . . . . . . . . 4992 1 522 . 1 1 54 54 GLU HG3 H 1 2.352 0.05 . 1 . . . . . . . . 4992 1 523 . 1 1 54 54 GLU C C 13 176.909 0.2 . 1 . . . . . . . . 4992 1 524 . 1 1 54 54 GLU CA C 13 56.846 0.2 . 1 . . . . . . . . 4992 1 525 . 1 1 54 54 GLU CB C 13 29.515 0.2 . 1 . . . . . . . . 4992 1 526 . 1 1 54 54 GLU CG C 13 37.055 0.2 . 1 . . . . . . . . 4992 1 527 . 1 1 54 54 GLU N N 15 119.135 0.2 . 1 . . . . . . . . 4992 1 528 . 1 1 55 55 GLY H H 1 8.426 0.05 . 1 . . . . . . . . 4992 1 529 . 1 1 55 55 GLY HA2 H 1 4.420 0.05 . 2 . . . . . . . . 4992 1 530 . 1 1 55 55 GLY HA3 H 1 4.280 0.05 . 2 . . . . . . . . 4992 1 531 . 1 1 55 55 GLY C C 13 172.380 0.2 . 1 . . . . . . . . 4992 1 532 . 1 1 55 55 GLY CA C 13 44.317 0.2 . 1 . . . . . . . . 4992 1 533 . 1 1 55 55 GLY N N 15 110.229 0.2 . 1 . . . . . . . . 4992 1 534 . 1 1 56 56 SER H H 1 8.520 0.05 . 1 . . . . . . . . 4992 1 535 . 1 1 56 56 SER HA H 1 4.987 0.05 . 1 . . . . . . . . 4992 1 536 . 1 1 56 56 SER HB2 H 1 3.901 0.05 . 2 . . . . . . . . 4992 1 537 . 1 1 56 56 SER HB3 H 1 3.791 0.05 . 2 . . . . . . . . 4992 1 538 . 1 1 56 56 SER C C 13 172.529 0.2 . 1 . . . . . . . . 4992 1 539 . 1 1 56 56 SER CA C 13 56.390 0.2 . 1 . . . . . . . . 4992 1 540 . 1 1 56 56 SER CB C 13 66.357 0.2 . 1 . . . . . . . . 4992 1 541 . 1 1 56 56 SER N N 15 114.762 0.2 . 1 . . . . . . . . 4992 1 542 . 1 1 57 57 TYR H H 1 9.050 0.05 . 1 . . . . . . . . 4992 1 543 . 1 1 57 57 TYR HA H 1 5.930 0.05 . 1 . . . . . . . . 4992 1 544 . 1 1 57 57 TYR HB2 H 1 3.440 0.05 . 2 . . . . . . . . 4992 1 545 . 1 1 57 57 TYR HB3 H 1 3.042 0.05 . 2 . . . . . . . . 4992 1 546 . 1 1 57 57 TYR HD1 H 1 6.833 0.05 . 2 . . . . . . . . 4992 1 547 . 1 1 57 57 TYR HE1 H 1 6.417 0.05 . 2 . . . . . . . . 4992 1 548 . 1 1 57 57 TYR C C 13 174.225 0.2 . 1 . . . . . . . . 4992 1 549 . 1 1 57 57 TYR CA C 13 54.254 0.2 . 1 . . . . . . . . 4992 1 550 . 1 1 57 57 TYR CB C 13 38.269 0.2 . 1 . . . . . . . . 4992 1 551 . 1 1 57 57 TYR N N 15 125.375 0.2 . 1 . . . . . . . . 4992 1 552 . 1 1 58 58 GLU H H 1 8.322 0.05 . 1 . . . . . . . . 4992 1 553 . 1 1 58 58 GLU HA H 1 4.460 0.05 . 1 . . . . . . . . 4992 1 554 . 1 1 58 58 GLU HB2 H 1 2.014 0.05 . 1 . . . . . . . . 4992 1 555 . 1 1 58 58 GLU HB3 H 1 2.014 0.05 . 1 . . . . . . . . 4992 1 556 . 1 1 58 58 GLU HG2 H 1 2.269 0.05 . 1 . . . . . . . . 4992 1 557 . 1 1 58 58 GLU HG3 H 1 2.269 0.05 . 1 . . . . . . . . 4992 1 558 . 1 1 58 58 GLU C C 13 177.096 0.2 . 1 . . . . . . . . 4992 1 559 . 1 1 58 58 GLU CA C 13 55.531 0.2 . 1 . . . . . . . . 4992 1 560 . 1 1 58 58 GLU CB C 13 32.803 0.2 . 1 . . . . . . . . 4992 1 561 . 1 1 58 58 GLU CG C 13 35.656 0.2 . 1 . . . . . . . . 4992 1 562 . 1 1 58 58 GLU N N 15 126.143 0.2 . 1 . . . . . . . . 4992 1 563 . 1 1 59 59 GLY H H 1 9.166 0.05 . 1 . . . . . . . . 4992 1 564 . 1 1 59 59 GLY HA2 H 1 3.917 0.05 . 2 . . . . . . . . 4992 1 565 . 1 1 59 59 GLY HA3 H 1 3.901 0.05 . 2 . . . . . . . . 4992 1 566 . 1 1 59 59 GLY C C 13 175.492 0.2 . 1 . . . . . . . . 4992 1 567 . 1 1 59 59 GLY CA C 13 47.286 0.2 . 1 . . . . . . . . 4992 1 568 . 1 1 59 59 GLY N N 15 116.109 0.2 . 1 . . . . . . . . 4992 1 569 . 1 1 60 60 GLY H H 1 8.575 0.05 . 1 . . . . . . . . 4992 1 570 . 1 1 60 60 GLY HA2 H 1 4.332 0.05 . 2 . . . . . . . . 4992 1 571 . 1 1 60 60 GLY HA3 H 1 4.074 0.05 . 2 . . . . . . . . 4992 1 572 . 1 1 60 60 GLY C C 13 173.098 0.2 . 1 . . . . . . . . 4992 1 573 . 1 1 60 60 GLY CA C 13 45.577 0.2 . 1 . . . . . . . . 4992 1 574 . 1 1 60 60 GLY N N 15 105.631 0.2 . 1 . . . . . . . . 4992 1 575 . 1 1 61 61 VAL H H 1 7.834 0.05 . 1 . . . . . . . . 4992 1 576 . 1 1 61 61 VAL HA H 1 4.790 0.05 . 1 . . . . . . . . 4992 1 577 . 1 1 61 61 VAL HB H 1 2.218 0.05 . 1 . . . . . . . . 4992 1 578 . 1 1 61 61 VAL HG11 H 1 0.949 0.05 . 1 . . . . . . . . 4992 1 579 . 1 1 61 61 VAL HG12 H 1 0.949 0.05 . 1 . . . . . . . . 4992 1 580 . 1 1 61 61 VAL HG13 H 1 0.949 0.05 . 1 . . . . . . . . 4992 1 581 . 1 1 61 61 VAL HG21 H 1 0.949 0.05 . 1 . . . . . . . . 4992 1 582 . 1 1 61 61 VAL HG22 H 1 0.949 0.05 . 1 . . . . . . . . 4992 1 583 . 1 1 61 61 VAL HG23 H 1 0.949 0.05 . 1 . . . . . . . . 4992 1 584 . 1 1 61 61 VAL C C 13 176.713 0.2 . 1 . . . . . . . . 4992 1 585 . 1 1 61 61 VAL CA C 13 61.884 0.2 . 1 . . . . . . . . 4992 1 586 . 1 1 61 61 VAL CB C 13 34.651 0.2 . 1 . . . . . . . . 4992 1 587 . 1 1 61 61 VAL CG1 C 13 21.577 0.2 . 1 . . . . . . . . 4992 1 588 . 1 1 61 61 VAL CG2 C 13 21.577 0.2 . 1 . . . . . . . . 4992 1 589 . 1 1 61 61 VAL N N 15 121.036 0.2 . 1 . . . . . . . . 4992 1 590 . 1 1 62 62 ILE H H 1 9.377 0.05 . 1 . . . . . . . . 4992 1 591 . 1 1 62 62 ILE HA H 1 4.936 0.05 . 1 . . . . . . . . 4992 1 592 . 1 1 62 62 ILE HB H 1 1.777 0.05 . 1 . . . . . . . . 4992 1 593 . 1 1 62 62 ILE HG12 H 1 1.521 0.05 . 1 . . . . . . . . 4992 1 594 . 1 1 62 62 ILE HG13 H 1 1.521 0.05 . 1 . . . . . . . . 4992 1 595 . 1 1 62 62 ILE HG21 H 1 0.840 0.05 . 1 . . . . . . . . 4992 1 596 . 1 1 62 62 ILE HG22 H 1 0.840 0.05 . 1 . . . . . . . . 4992 1 597 . 1 1 62 62 ILE HG23 H 1 0.840 0.05 . 1 . . . . . . . . 4992 1 598 . 1 1 62 62 ILE HD11 H 1 0.490 0.05 . 1 . . . . . . . . 4992 1 599 . 1 1 62 62 ILE HD12 H 1 0.490 0.05 . 1 . . . . . . . . 4992 1 600 . 1 1 62 62 ILE HD13 H 1 0.490 0.05 . 1 . . . . . . . . 4992 1 601 . 1 1 62 62 ILE C C 13 175.271 0.2 . 1 . . . . . . . . 4992 1 602 . 1 1 62 62 ILE CA C 13 61.066 0.2 . 1 . . . . . . . . 4992 1 603 . 1 1 62 62 ILE CB C 13 40.897 0.2 . 1 . . . . . . . . 4992 1 604 . 1 1 62 62 ILE CG1 C 13 28.110 0.2 . 1 . . . . . . . . 4992 1 605 . 1 1 62 62 ILE CG2 C 13 16.966 0.2 . 1 . . . . . . . . 4992 1 606 . 1 1 62 62 ILE CD1 C 13 14.304 0.2 . 1 . . . . . . . . 4992 1 607 . 1 1 62 62 ILE N N 15 132.534 0.2 . 1 . . . . . . . . 4992 1 608 . 1 1 70 70 THR H H 1 8.079 0.05 . 1 . . . . . . . . 4992 1 609 . 1 1 70 70 THR HA H 1 5.759 0.05 . 1 . . . . . . . . 4992 1 610 . 1 1 70 70 THR HB H 1 3.992 0.05 . 1 . . . . . . . . 4992 1 611 . 1 1 70 70 THR HG21 H 1 1.380 0.05 . 1 . . . . . . . . 4992 1 612 . 1 1 70 70 THR HG22 H 1 1.380 0.05 . 1 . . . . . . . . 4992 1 613 . 1 1 70 70 THR HG23 H 1 1.380 0.05 . 1 . . . . . . . . 4992 1 614 . 1 1 70 70 THR C C 13 175.457 0.2 . 1 . . . . . . . . 4992 1 615 . 1 1 70 70 THR CA C 13 58.218 0.2 . 1 . . . . . . . . 4992 1 616 . 1 1 70 70 THR CB C 13 72.360 0.2 . 1 . . . . . . . . 4992 1 617 . 1 1 70 70 THR CG2 C 13 23.657 0.2 . 1 . . . . . . . . 4992 1 618 . 1 1 70 70 THR N N 15 109.198 0.2 . 1 . . . . . . . . 4992 1 619 . 1 1 71 71 PHE H H 1 9.306 0.05 . 1 . . . . . . . . 4992 1 620 . 1 1 71 71 PHE HA H 1 5.050 0.05 . 1 . . . . . . . . 4992 1 621 . 1 1 71 71 PHE HB2 H 1 2.546 0.05 . 1 . . . . . . . . 4992 1 622 . 1 1 71 71 PHE HB3 H 1 2.546 0.05 . 1 . . . . . . . . 4992 1 623 . 1 1 71 71 PHE HD1 H 1 6.672 0.05 . 1 . . . . . . . . 4992 1 624 . 1 1 71 71 PHE HE1 H 1 6.898 0.05 . 1 . . . . . . . . 4992 1 625 . 1 1 71 71 PHE HZ H 1 7.418 0.05 . 1 . . . . . . . . 4992 1 626 . 1 1 71 71 PHE C C 13 174.309 0.2 . 1 . . . . . . . . 4992 1 627 . 1 1 71 71 PHE CA C 13 56.612 0.2 . 1 . . . . . . . . 4992 1 628 . 1 1 71 71 PHE CB C 13 43.238 0.2 . 1 . . . . . . . . 4992 1 629 . 1 1 71 71 PHE N N 15 117.988 0.2 . 1 . . . . . . . . 4992 1 630 . 1 1 72 72 ASN H H 1 8.651 0.05 . 1 . . . . . . . . 4992 1 631 . 1 1 72 72 ASN HA H 1 4.897 0.05 . 1 . . . . . . . . 4992 1 632 . 1 1 72 72 ASN HB2 H 1 2.995 0.05 . 2 . . . . . . . . 4992 1 633 . 1 1 72 72 ASN HB3 H 1 2.821 0.05 . 2 . . . . . . . . 4992 1 634 . 1 1 72 72 ASN HD21 H 1 7.475 0.05 . 2 . . . . . . . . 4992 1 635 . 1 1 72 72 ASN HD22 H 1 6.728 0.05 . 2 . . . . . . . . 4992 1 636 . 1 1 72 72 ASN C C 13 175.776 0.2 . 1 . . . . . . . . 4992 1 637 . 1 1 72 72 ASN CA C 13 53.999 0.2 . 1 . . . . . . . . 4992 1 638 . 1 1 72 72 ASN CB C 13 41.019 0.2 . 1 . . . . . . . . 4992 1 639 . 1 1 72 72 ASN CG C 13 177.257 0.2 . 1 . . . . . . . . 4992 1 640 . 1 1 72 72 ASN N N 15 121.637 0.2 . 1 . . . . . . . . 4992 1 641 . 1 1 72 72 ASN ND2 N 15 112.078 0.2 . 1 . . . . . . . . 4992 1 642 . 1 1 73 73 ASP H H 1 8.739 0.05 . 1 . . . . . . . . 4992 1 643 . 1 1 73 73 ASP HA H 1 4.040 0.05 . 1 . . . . . . . . 4992 1 644 . 1 1 73 73 ASP HB2 H 1 3.033 0.05 . 2 . . . . . . . . 4992 1 645 . 1 1 73 73 ASP HB3 H 1 2.691 0.05 . 2 . . . . . . . . 4992 1 646 . 1 1 73 73 ASP C C 13 177.460 0.2 . 1 . . . . . . . . 4992 1 647 . 1 1 73 73 ASP CA C 13 56.755 0.2 . 1 . . . . . . . . 4992 1 648 . 1 1 73 73 ASP CB C 13 39.560 0.2 . 1 . . . . . . . . 4992 1 649 . 1 1 73 73 ASP N N 15 125.709 0.2 . 1 . . . . . . . . 4992 1 650 . 1 1 74 74 GLY H H 1 8.522 0.05 . 1 . . . . . . . . 4992 1 651 . 1 1 74 74 GLY HA2 H 1 3.426 0.05 . 2 . . . . . . . . 4992 1 652 . 1 1 74 74 GLY HA3 H 1 2.971 0.05 . 2 . . . . . . . . 4992 1 653 . 1 1 74 74 GLY C C 13 174.428 0.2 . 1 . . . . . . . . 4992 1 654 . 1 1 74 74 GLY CA C 13 45.245 0.2 . 1 . . . . . . . . 4992 1 655 . 1 1 74 74 GLY N N 15 111.049 0.2 . 1 . . . . . . . . 4992 1 656 . 1 1 75 75 THR H H 1 7.406 0.05 . 1 . . . . . . . . 4992 1 657 . 1 1 75 75 THR HA H 1 4.636 0.05 . 1 . . . . . . . . 4992 1 658 . 1 1 75 75 THR HB H 1 4.132 0.05 . 1 . . . . . . . . 4992 1 659 . 1 1 75 75 THR HG21 H 1 1.083 0.05 . 1 . . . . . . . . 4992 1 660 . 1 1 75 75 THR HG22 H 1 1.083 0.05 . 1 . . . . . . . . 4992 1 661 . 1 1 75 75 THR HG23 H 1 1.083 0.05 . 1 . . . . . . . . 4992 1 662 . 1 1 75 75 THR C C 13 175.902 0.2 . 1 . . . . . . . . 4992 1 663 . 1 1 75 75 THR CA C 13 60.553 0.2 . 1 . . . . . . . . 4992 1 664 . 1 1 75 75 THR CB C 13 72.050 0.2 . 1 . . . . . . . . 4992 1 665 . 1 1 75 75 THR CG2 C 13 20.914 0.2 . 1 . . . . . . . . 4992 1 666 . 1 1 75 75 THR N N 15 105.980 0.2 . 1 . . . . . . . . 4992 1 667 . 1 1 76 76 GLY H H 1 8.311 0.05 . 1 . . . . . . . . 4992 1 668 . 1 1 76 76 GLY HA2 H 1 3.896 0.05 . 2 . . . . . . . . 4992 1 669 . 1 1 76 76 GLY HA3 H 1 3.057 0.05 . 2 . . . . . . . . 4992 1 670 . 1 1 76 76 GLY C C 13 173.682 0.2 . 1 . . . . . . . . 4992 1 671 . 1 1 76 76 GLY CA C 13 46.088 0.2 . 1 . . . . . . . . 4992 1 672 . 1 1 76 76 GLY N N 15 112.218 0.2 . 1 . . . . . . . . 4992 1 673 . 1 1 77 77 HIS H H 1 8.581 0.05 . 1 . . . . . . . . 4992 1 674 . 1 1 77 77 HIS HA H 1 4.471 0.05 . 1 . . . . . . . . 4992 1 675 . 1 1 77 77 HIS HB2 H 1 3.225 0.05 . 1 . . . . . . . . 4992 1 676 . 1 1 77 77 HIS HB3 H 1 3.225 0.05 . 1 . . . . . . . . 4992 1 677 . 1 1 77 77 HIS HE1 H 1 8.783 0.05 . 1 . . . . . . . . 4992 1 678 . 1 1 77 77 HIS HD2 H 1 7.415 0.05 . 1 . . . . . . . . 4992 1 679 . 1 1 77 77 HIS C C 13 175.604 0.2 . 1 . . . . . . . . 4992 1 680 . 1 1 77 77 HIS CA C 13 57.118 0.2 . 1 . . . . . . . . 4992 1 681 . 1 1 77 77 HIS CB C 13 29.234 0.2 . 1 . . . . . . . . 4992 1 682 . 1 1 77 77 HIS N N 15 120.110 0.2 . 1 . . . . . . . . 4992 1 683 . 1 1 77 77 HIS ND1 N 15 178.850 0.2 . 1 . . . . . . . . 4992 1 684 . 1 1 77 77 HIS NE2 N 15 172.873 0.2 . 1 . . . . . . . . 4992 1 685 . 1 1 78 78 GLY H H 1 8.716 0.05 . 1 . . . . . . . . 4992 1 686 . 1 1 78 78 GLY HA2 H 1 4.194 0.05 . 2 . . . . . . . . 4992 1 687 . 1 1 78 78 GLY HA3 H 1 3.946 0.05 . 2 . . . . . . . . 4992 1 688 . 1 1 78 78 GLY C C 13 174.914 0.2 . 1 . . . . . . . . 4992 1 689 . 1 1 78 78 GLY CA C 13 47.200 0.2 . 1 . . . . . . . . 4992 1 690 . 1 1 78 78 GLY N N 15 113.623 0.2 . 1 . . . . . . . . 4992 1 691 . 1 1 79 79 ILE H H 1 8.601 0.05 . 1 . . . . . . . . 4992 1 692 . 1 1 79 79 ILE HA H 1 3.950 0.05 . 1 . . . . . . . . 4992 1 693 . 1 1 79 79 ILE HB H 1 1.735 0.05 . 1 . . . . . . . . 4992 1 694 . 1 1 79 79 ILE HG12 H 1 0.947 0.05 . 2 . . . . . . . . 4992 1 695 . 1 1 79 79 ILE HG13 H 1 0.882 0.05 . 2 . . . . . . . . 4992 1 696 . 1 1 79 79 ILE HG21 H 1 0.797 0.05 . 1 . . . . . . . . 4992 1 697 . 1 1 79 79 ILE HG22 H 1 0.797 0.05 . 1 . . . . . . . . 4992 1 698 . 1 1 79 79 ILE HG23 H 1 0.797 0.05 . 1 . . . . . . . . 4992 1 699 . 1 1 79 79 ILE HD11 H 1 0.814 0.05 . 1 . . . . . . . . 4992 1 700 . 1 1 79 79 ILE HD12 H 1 0.814 0.05 . 1 . . . . . . . . 4992 1 701 . 1 1 79 79 ILE HD13 H 1 0.814 0.05 . 1 . . . . . . . . 4992 1 702 . 1 1 79 79 ILE C C 13 175.367 0.2 . 1 . . . . . . . . 4992 1 703 . 1 1 79 79 ILE CA C 13 63.405 0.2 . 1 . . . . . . . . 4992 1 704 . 1 1 79 79 ILE CB C 13 37.374 0.2 . 1 . . . . . . . . 4992 1 705 . 1 1 79 79 ILE CG1 C 13 27.729 0.2 . 1 . . . . . . . . 4992 1 706 . 1 1 79 79 ILE CG2 C 13 17.186 0.2 . 1 . . . . . . . . 4992 1 707 . 1 1 79 79 ILE N N 15 128.964 0.2 . 1 . . . . . . . . 4992 1 708 . 1 1 80 80 ASN H H 1 7.031 0.05 . 1 . . . . . . . . 4992 1 709 . 1 1 80 80 ASN HA H 1 4.618 0.05 . 1 . . . . . . . . 4992 1 710 . 1 1 80 80 ASN HB2 H 1 2.745 0.05 . 2 . . . . . . . . 4992 1 711 . 1 1 80 80 ASN HB3 H 1 2.455 0.05 . 2 . . . . . . . . 4992 1 712 . 1 1 80 80 ASN C C 13 171.800 0.2 . 1 . . . . . . . . 4992 1 713 . 1 1 80 80 ASN CA C 13 50.324 0.2 . 1 . . . . . . . . 4992 1 714 . 1 1 80 80 ASN CB C 13 40.552 0.2 . 1 . . . . . . . . 4992 1 715 . 1 1 80 80 ASN N N 15 115.492 0.2 . 1 . . . . . . . . 4992 1 716 . 1 1 81 81 PRO HA H 1 4.434 0.05 . 1 . . . . . . . . 4992 1 717 . 1 1 81 81 PRO HB2 H 1 1.823 0.05 . 2 . . . . . . . . 4992 1 718 . 1 1 81 81 PRO HB3 H 1 1.718 0.05 . 2 . . . . . . . . 4992 1 719 . 1 1 81 81 PRO HG2 H 1 1.718 0.05 . 1 . . . . . . . . 4992 1 720 . 1 1 81 81 PRO HG3 H 1 1.718 0.05 . 1 . . . . . . . . 4992 1 721 . 1 1 81 81 PRO C C 13 175.524 0.2 . 1 . . . . . . . . 4992 1 722 . 1 1 81 81 PRO CA C 13 62.930 0.2 . 1 . . . . . . . . 4992 1 723 . 1 1 81 81 PRO CB C 13 34.510 0.2 . 1 . . . . . . . . 4992 1 724 . 1 1 81 81 PRO CG C 13 23.813 0.2 . 1 . . . . . . . . 4992 1 725 . 1 1 81 81 PRO CD C 13 50.734 0.2 . 1 . . . . . . . . 4992 1 726 . 1 1 82 82 ASP H H 1 7.872 0.05 . 1 . . . . . . . . 4992 1 727 . 1 1 82 82 ASP HA H 1 4.323 0.05 . 1 . . . . . . . . 4992 1 728 . 1 1 82 82 ASP HB2 H 1 2.985 0.05 . 2 . . . . . . . . 4992 1 729 . 1 1 82 82 ASP HB3 H 1 2.612 0.05 . 2 . . . . . . . . 4992 1 730 . 1 1 82 82 ASP C C 13 177.495 0.2 . 1 . . . . . . . . 4992 1 731 . 1 1 82 82 ASP CA C 13 53.165 0.2 . 1 . . . . . . . . 4992 1 732 . 1 1 82 82 ASP CB C 13 40.763 0.2 . 1 . . . . . . . . 4992 1 733 . 1 1 82 82 ASP N N 15 114.683 0.2 . 1 . . . . . . . . 4992 1 734 . 1 1 83 83 ASP H H 1 7.931 0.05 . 1 . . . . . . . . 4992 1 735 . 1 1 83 83 ASP HA H 1 4.676 0.05 . 1 . . . . . . . . 4992 1 736 . 1 1 83 83 ASP HB2 H 1 2.899 0.05 . 2 . . . . . . . . 4992 1 737 . 1 1 83 83 ASP HB3 H 1 2.507 0.05 . 2 . . . . . . . . 4992 1 738 . 1 1 83 83 ASP C C 13 175.369 0.2 . 1 . . . . . . . . 4992 1 739 . 1 1 83 83 ASP CA C 13 52.936 0.2 . 1 . . . . . . . . 4992 1 740 . 1 1 83 83 ASP CB C 13 39.845 0.2 . 1 . . . . . . . . 4992 1 741 . 1 1 83 83 ASP N N 15 117.627 0.2 . 1 . . . . . . . . 4992 1 742 . 1 1 84 84 CYS H H 1 7.177 0.05 . 1 . . . . . . . . 4992 1 743 . 1 1 84 84 CYS HA H 1 4.933 0.05 . 1 . . . . . . . . 4992 1 744 . 1 1 84 84 CYS HB2 H 1 2.892 0.05 . 1 . . . . . . . . 4992 1 745 . 1 1 84 84 CYS HB3 H 1 2.892 0.05 . 1 . . . . . . . . 4992 1 746 . 1 1 84 84 CYS C C 13 172.713 0.2 . 1 . . . . . . . . 4992 1 747 . 1 1 84 84 CYS CA C 13 56.170 0.2 . 1 . . . . . . . . 4992 1 748 . 1 1 84 84 CYS CB C 13 30.240 0.2 . 1 . . . . . . . . 4992 1 749 . 1 1 84 84 CYS N N 15 113.079 0.2 . 1 . . . . . . . . 4992 1 750 . 1 1 85 85 CYS H H 1 8.428 0.05 . 1 . . . . . . . . 4992 1 751 . 1 1 85 85 CYS HA H 1 4.978 0.05 . 1 . . . . . . . . 4992 1 752 . 1 1 85 85 CYS HB2 H 1 2.860 0.05 . 1 . . . . . . . . 4992 1 753 . 1 1 85 85 CYS HB3 H 1 2.860 0.05 . 1 . . . . . . . . 4992 1 754 . 1 1 85 85 CYS C C 13 172.551 0.2 . 1 . . . . . . . . 4992 1 755 . 1 1 85 85 CYS CA C 13 56.655 0.2 . 1 . . . . . . . . 4992 1 756 . 1 1 85 85 CYS CB C 13 30.867 0.2 . 1 . . . . . . . . 4992 1 757 . 1 1 85 85 CYS N N 15 115.754 0.2 . 1 . . . . . . . . 4992 1 758 . 1 1 86 86 LEU H H 1 8.624 0.05 . 1 . . . . . . . . 4992 1 759 . 1 1 86 86 LEU HA H 1 4.091 0.05 . 1 . . . . . . . . 4992 1 760 . 1 1 86 86 LEU HB2 H 1 1.555 0.05 . 2 . . . . . . . . 4992 1 761 . 1 1 86 86 LEU HB3 H 1 1.217 0.05 . 2 . . . . . . . . 4992 1 762 . 1 1 86 86 LEU HG H 1 1.388 0.05 . 1 . . . . . . . . 4992 1 763 . 1 1 86 86 LEU HD11 H 1 0.890 0.05 . 1 . . . . . . . . 4992 1 764 . 1 1 86 86 LEU HD12 H 1 0.890 0.05 . 1 . . . . . . . . 4992 1 765 . 1 1 86 86 LEU HD13 H 1 0.890 0.05 . 1 . . . . . . . . 4992 1 766 . 1 1 86 86 LEU HD21 H 1 0.890 0.05 . 1 . . . . . . . . 4992 1 767 . 1 1 86 86 LEU HD22 H 1 0.890 0.05 . 1 . . . . . . . . 4992 1 768 . 1 1 86 86 LEU HD23 H 1 0.890 0.05 . 1 . . . . . . . . 4992 1 769 . 1 1 86 86 LEU C C 13 176.646 0.2 . 1 . . . . . . . . 4992 1 770 . 1 1 86 86 LEU CA C 13 53.308 0.2 . 1 . . . . . . . . 4992 1 771 . 1 1 86 86 LEU CB C 13 41.700 0.2 . 1 . . . . . . . . 4992 1 772 . 1 1 86 86 LEU CG C 13 25.704 0.2 . 1 . . . . . . . . 4992 1 773 . 1 1 86 86 LEU CD1 C 13 22.893 0.2 . 2 . . . . . . . . 4992 1 774 . 1 1 86 86 LEU CD2 C 13 21.847 0.2 . 2 . . . . . . . . 4992 1 775 . 1 1 86 86 LEU N N 15 120.871 0.2 . 1 . . . . . . . . 4992 1 776 . 1 1 87 87 ALA H H 1 9.458 0.05 . 1 . . . . . . . . 4992 1 777 . 1 1 87 87 ALA HA H 1 4.205 0.05 . 1 . . . . . . . . 4992 1 778 . 1 1 87 87 ALA HB1 H 1 1.159 0.05 . 1 . . . . . . . . 4992 1 779 . 1 1 87 87 ALA HB2 H 1 1.159 0.05 . 1 . . . . . . . . 4992 1 780 . 1 1 87 87 ALA HB3 H 1 1.159 0.05 . 1 . . . . . . . . 4992 1 781 . 1 1 87 87 ALA C C 13 175.608 0.2 . 1 . . . . . . . . 4992 1 782 . 1 1 87 87 ALA CA C 13 53.008 0.2 . 1 . . . . . . . . 4992 1 783 . 1 1 87 87 ALA CB C 13 19.181 0.2 . 1 . . . . . . . . 4992 1 784 . 1 1 87 87 ALA N N 15 127.426 0.2 . 1 . . . . . . . . 4992 1 785 . 1 1 88 88 GLU H H 1 8.006 0.05 . 1 . . . . . . . . 4992 1 786 . 1 1 88 88 GLU HA H 1 4.969 0.05 . 1 . . . . . . . . 4992 1 787 . 1 1 88 88 GLU HB2 H 1 1.950 0.05 . 1 . . . . . . . . 4992 1 788 . 1 1 88 88 GLU HB3 H 1 1.950 0.05 . 1 . . . . . . . . 4992 1 789 . 1 1 88 88 GLU HG2 H 1 2.448 0.05 . 1 . . . . . . . . 4992 1 790 . 1 1 88 88 GLU HG3 H 1 2.448 0.05 . 1 . . . . . . . . 4992 1 791 . 1 1 88 88 GLU C C 13 175.479 0.2 . 1 . . . . . . . . 4992 1 792 . 1 1 88 88 GLU CA C 13 54.492 0.2 . 1 . . . . . . . . 4992 1 793 . 1 1 88 88 GLU CB C 13 32.410 0.2 . 1 . . . . . . . . 4992 1 794 . 1 1 88 88 GLU CG C 13 35.892 0.2 . 1 . . . . . . . . 4992 1 795 . 1 1 88 88 GLU N N 15 122.614 0.2 . 1 . . . . . . . . 4992 1 796 . 1 1 89 89 TYR H H 1 8.478 0.05 . 1 . . . . . . . . 4992 1 797 . 1 1 89 89 TYR HA H 1 4.971 0.05 . 1 . . . . . . . . 4992 1 798 . 1 1 89 89 TYR HB2 H 1 2.990 0.05 . 2 . . . . . . . . 4992 1 799 . 1 1 89 89 TYR HB3 H 1 2.290 0.05 . 2 . . . . . . . . 4992 1 800 . 1 1 89 89 TYR HD1 H 1 6.703 0.05 . 2 . . . . . . . . 4992 1 801 . 1 1 89 89 TYR HE1 H 1 6.310 0.05 . 2 . . . . . . . . 4992 1 802 . 1 1 89 89 TYR C C 13 173.498 0.2 . 1 . . . . . . . . 4992 1 803 . 1 1 89 89 TYR CA C 13 54.348 0.2 . 1 . . . . . . . . 4992 1 804 . 1 1 89 89 TYR CB C 13 38.710 0.2 . 1 . . . . . . . . 4992 1 805 . 1 1 89 89 TYR N N 15 126.869 0.2 . 1 . . . . . . . . 4992 1 806 . 1 1 90 90 PRO HA H 1 4.596 0.05 . 1 . . . . . . . . 4992 1 807 . 1 1 90 90 PRO HB2 H 1 2.432 0.05 . 2 . . . . . . . . 4992 1 808 . 1 1 90 90 PRO HB3 H 1 1.958 0.05 . 2 . . . . . . . . 4992 1 809 . 1 1 90 90 PRO HG2 H 1 1.958 0.05 . 1 . . . . . . . . 4992 1 810 . 1 1 90 90 PRO HG3 H 1 1.958 0.05 . 1 . . . . . . . . 4992 1 811 . 1 1 90 90 PRO HD2 H 1 4.344 0.05 . 2 . . . . . . . . 4992 1 812 . 1 1 90 90 PRO HD3 H 1 3.773 0.05 . 2 . . . . . . . . 4992 1 813 . 1 1 90 90 PRO C C 13 174.985 0.2 . 1 . . . . . . . . 4992 1 814 . 1 1 90 90 PRO CA C 13 63.390 0.2 . 1 . . . . . . . . 4992 1 815 . 1 1 90 90 PRO CB C 13 32.808 0.2 . 1 . . . . . . . . 4992 1 816 . 1 1 90 90 PRO CG C 13 27.669 0.2 . 1 . . . . . . . . 4992 1 817 . 1 1 90 90 PRO CD C 13 50.403 0.2 . 1 . . . . . . . . 4992 1 818 . 1 1 91 91 VAL H H 1 8.069 0.05 . 1 . . . . . . . . 4992 1 819 . 1 1 91 91 VAL HA H 1 5.340 0.05 . 1 . . . . . . . . 4992 1 820 . 1 1 91 91 VAL HB H 1 1.952 0.05 . 1 . . . . . . . . 4992 1 821 . 1 1 91 91 VAL HG11 H 1 0.874 0.05 . 1 . . . . . . . . 4992 1 822 . 1 1 91 91 VAL HG12 H 1 0.874 0.05 . 1 . . . . . . . . 4992 1 823 . 1 1 91 91 VAL HG13 H 1 0.874 0.05 . 1 . . . . . . . . 4992 1 824 . 1 1 91 91 VAL HG21 H 1 0.874 0.05 . 1 . . . . . . . . 4992 1 825 . 1 1 91 91 VAL HG22 H 1 0.874 0.05 . 1 . . . . . . . . 4992 1 826 . 1 1 91 91 VAL HG23 H 1 0.874 0.05 . 1 . . . . . . . . 4992 1 827 . 1 1 91 91 VAL C C 13 176.735 0.2 . 1 . . . . . . . . 4992 1 828 . 1 1 91 91 VAL CA C 13 59.645 0.2 . 1 . . . . . . . . 4992 1 829 . 1 1 91 91 VAL CB C 13 36.547 0.2 . 1 . . . . . . . . 4992 1 830 . 1 1 91 91 VAL CG1 C 13 23.318 0.2 . 2 . . . . . . . . 4992 1 831 . 1 1 91 91 VAL CG2 C 13 21.768 0.2 . 2 . . . . . . . . 4992 1 832 . 1 1 91 91 VAL N N 15 119.727 0.2 . 1 . . . . . . . . 4992 1 833 . 1 1 92 92 GLU H H 1 8.944 0.05 . 1 . . . . . . . . 4992 1 834 . 1 1 92 92 GLU HA H 1 4.471 0.05 . 1 . . . . . . . . 4992 1 835 . 1 1 92 92 GLU HB2 H 1 1.378 0.05 . 2 . . . . . . . . 4992 1 836 . 1 1 92 92 GLU HB3 H 1 1.226 0.05 . 2 . . . . . . . . 4992 1 837 . 1 1 92 92 GLU HG2 H 1 1.634 0.05 . 1 . . . . . . . . 4992 1 838 . 1 1 92 92 GLU HG3 H 1 1.634 0.05 . 1 . . . . . . . . 4992 1 839 . 1 1 92 92 GLU C C 13 174.236 0.2 . 1 . . . . . . . . 4992 1 840 . 1 1 92 92 GLU CA C 13 55.428 0.2 . 1 . . . . . . . . 4992 1 841 . 1 1 92 92 GLU CB C 13 33.224 0.2 . 1 . . . . . . . . 4992 1 842 . 1 1 92 92 GLU CG C 13 35.483 0.2 . 1 . . . . . . . . 4992 1 843 . 1 1 92 92 GLU N N 15 125.926 0.2 . 1 . . . . . . . . 4992 1 844 . 1 1 93 93 VAL H H 1 8.650 0.05 . 1 . . . . . . . . 4992 1 845 . 1 1 93 93 VAL HA H 1 4.858 0.05 . 1 . . . . . . . . 4992 1 846 . 1 1 93 93 VAL HB H 1 1.984 0.05 . 1 . . . . . . . . 4992 1 847 . 1 1 93 93 VAL HG11 H 1 0.868 0.05 . 1 . . . . . . . . 4992 1 848 . 1 1 93 93 VAL HG12 H 1 0.868 0.05 . 1 . . . . . . . . 4992 1 849 . 1 1 93 93 VAL HG13 H 1 0.868 0.05 . 1 . . . . . . . . 4992 1 850 . 1 1 93 93 VAL HG21 H 1 0.868 0.05 . 1 . . . . . . . . 4992 1 851 . 1 1 93 93 VAL HG22 H 1 0.868 0.05 . 1 . . . . . . . . 4992 1 852 . 1 1 93 93 VAL HG23 H 1 0.868 0.05 . 1 . . . . . . . . 4992 1 853 . 1 1 93 93 VAL C C 13 176.316 0.2 . 1 . . . . . . . . 4992 1 854 . 1 1 93 93 VAL CA C 13 61.738 0.2 . 1 . . . . . . . . 4992 1 855 . 1 1 93 93 VAL CB C 13 32.130 0.2 . 1 . . . . . . . . 4992 1 856 . 1 1 93 93 VAL CG1 C 13 21.128 0.2 . 1 . . . . . . . . 4992 1 857 . 1 1 93 93 VAL CG2 C 13 21.128 0.2 . 1 . . . . . . . . 4992 1 858 . 1 1 93 93 VAL N N 15 125.717 0.2 . 1 . . . . . . . . 4992 1 859 . 1 1 94 94 LYS H H 1 8.860 0.05 . 1 . . . . . . . . 4992 1 860 . 1 1 94 94 LYS HA H 1 4.616 0.05 . 1 . . . . . . . . 4992 1 861 . 1 1 94 94 LYS HB2 H 1 1.659 0.05 . 1 . . . . . . . . 4992 1 862 . 1 1 94 94 LYS HB3 H 1 1.659 0.05 . 1 . . . . . . . . 4992 1 863 . 1 1 94 94 LYS HG2 H 1 1.109 0.05 . 2 . . . . . . . . 4992 1 864 . 1 1 94 94 LYS HG3 H 1 0.997 0.05 . 2 . . . . . . . . 4992 1 865 . 1 1 94 94 LYS HD2 H 1 1.226 0.05 . 2 . . . . . . . . 4992 1 866 . 1 1 94 94 LYS HD3 H 1 1.103 0.05 . 2 . . . . . . . . 4992 1 867 . 1 1 94 94 LYS HE2 H 1 2.424 0.05 . 2 . . . . . . . . 4992 1 868 . 1 1 94 94 LYS HE3 H 1 2.355 0.05 . 2 . . . . . . . . 4992 1 869 . 1 1 94 94 LYS C C 13 176.540 0.2 . 1 . . . . . . . . 4992 1 870 . 1 1 94 94 LYS CA C 13 54.765 0.2 . 1 . . . . . . . . 4992 1 871 . 1 1 94 94 LYS CB C 13 33.343 0.2 . 1 . . . . . . . . 4992 1 872 . 1 1 94 94 LYS CG C 13 24.084 0.2 . 1 . . . . . . . . 4992 1 873 . 1 1 94 94 LYS CD C 13 28.685 0.2 . 1 . . . . . . . . 4992 1 874 . 1 1 94 94 LYS CE C 13 41.521 0.2 . 1 . . . . . . . . 4992 1 875 . 1 1 94 94 LYS N N 15 129.092 0.2 . 1 . . . . . . . . 4992 1 876 . 1 1 95 95 GLY H H 1 8.961 0.05 . 1 . . . . . . . . 4992 1 877 . 1 1 95 95 GLY HA2 H 1 3.985 0.05 . 2 . . . . . . . . 4992 1 878 . 1 1 95 95 GLY HA3 H 1 3.631 0.05 . 2 . . . . . . . . 4992 1 879 . 1 1 95 95 GLY C C 13 173.560 0.2 . 1 . . . . . . . . 4992 1 880 . 1 1 95 95 GLY CA C 13 47.293 0.2 . 1 . . . . . . . . 4992 1 881 . 1 1 95 95 GLY N N 15 117.270 0.2 . 1 . . . . . . . . 4992 1 882 . 1 1 96 96 ASP H H 1 8.706 0.05 . 1 . . . . . . . . 4992 1 883 . 1 1 96 96 ASP HA H 1 4.746 0.05 . 1 . . . . . . . . 4992 1 884 . 1 1 96 96 ASP HB2 H 1 3.019 0.05 . 2 . . . . . . . . 4992 1 885 . 1 1 96 96 ASP HB3 H 1 2.684 0.05 . 2 . . . . . . . . 4992 1 886 . 1 1 96 96 ASP C C 13 174.604 0.2 . 1 . . . . . . . . 4992 1 887 . 1 1 96 96 ASP CA C 13 54.330 0.2 . 1 . . . . . . . . 4992 1 888 . 1 1 96 96 ASP CB C 13 41.777 0.2 . 1 . . . . . . . . 4992 1 889 . 1 1 96 96 ASP N N 15 124.127 0.2 . 1 . . . . . . . . 4992 1 890 . 1 1 97 97 ASP H H 1 8.094 0.05 . 1 . . . . . . . . 4992 1 891 . 1 1 97 97 ASP HA H 1 5.109 0.05 . 1 . . . . . . . . 4992 1 892 . 1 1 97 97 ASP HB2 H 1 3.119 0.05 . 2 . . . . . . . . 4992 1 893 . 1 1 97 97 ASP HB3 H 1 2.234 0.05 . 2 . . . . . . . . 4992 1 894 . 1 1 97 97 ASP C C 13 173.647 0.2 . 1 . . . . . . . . 4992 1 895 . 1 1 97 97 ASP CA C 13 54.722 0.2 . 1 . . . . . . . . 4992 1 896 . 1 1 97 97 ASP CB C 13 44.756 0.2 . 1 . . . . . . . . 4992 1 897 . 1 1 97 97 ASP N N 15 118.986 0.2 . 1 . . . . . . . . 4992 1 898 . 1 1 98 98 ILE H H 1 8.658 0.05 . 1 . . . . . . . . 4992 1 899 . 1 1 98 98 ILE HA H 1 4.255 0.05 . 1 . . . . . . . . 4992 1 900 . 1 1 98 98 ILE HB H 1 1.833 0.05 . 1 . . . . . . . . 4992 1 901 . 1 1 98 98 ILE HG12 H 1 1.385 0.05 . 2 . . . . . . . . 4992 1 902 . 1 1 98 98 ILE HG13 H 1 0.811 0.05 . 2 . . . . . . . . 4992 1 903 . 1 1 98 98 ILE HG21 H 1 0.597 0.05 . 1 . . . . . . . . 4992 1 904 . 1 1 98 98 ILE HG22 H 1 0.597 0.05 . 1 . . . . . . . . 4992 1 905 . 1 1 98 98 ILE HG23 H 1 0.597 0.05 . 1 . . . . . . . . 4992 1 906 . 1 1 98 98 ILE HD11 H 1 0.597 0.05 . 1 . . . . . . . . 4992 1 907 . 1 1 98 98 ILE HD12 H 1 0.597 0.05 . 1 . . . . . . . . 4992 1 908 . 1 1 98 98 ILE HD13 H 1 0.597 0.05 . 1 . . . . . . . . 4992 1 909 . 1 1 98 98 ILE C C 13 174.220 0.2 . 1 . . . . . . . . 4992 1 910 . 1 1 98 98 ILE CA C 13 61.634 0.2 . 1 . . . . . . . . 4992 1 911 . 1 1 98 98 ILE CB C 13 37.896 0.2 . 1 . . . . . . . . 4992 1 912 . 1 1 98 98 ILE CG1 C 13 27.962 0.2 . 1 . . . . . . . . 4992 1 913 . 1 1 98 98 ILE CG2 C 13 17.570 0.2 . 1 . . . . . . . . 4992 1 914 . 1 1 98 98 ILE CD1 C 13 14.352 0.2 . 1 . . . . . . . . 4992 1 915 . 1 1 98 98 ILE N N 15 120.562 0.2 . 1 . . . . . . . . 4992 1 916 . 1 1 99 99 TYR H H 1 9.255 0.05 . 1 . . . . . . . . 4992 1 917 . 1 1 99 99 TYR HA H 1 5.402 0.05 . 1 . . . . . . . . 4992 1 918 . 1 1 99 99 TYR HB2 H 1 3.265 0.05 . 2 . . . . . . . . 4992 1 919 . 1 1 99 99 TYR HB3 H 1 2.678 0.05 . 2 . . . . . . . . 4992 1 920 . 1 1 99 99 TYR HD1 H 1 7.049 0.05 . 2 . . . . . . . . 4992 1 921 . 1 1 99 99 TYR HE1 H 1 6.745 0.05 . 2 . . . . . . . . 4992 1 922 . 1 1 99 99 TYR C C 13 175.183 0.2 . 1 . . . . . . . . 4992 1 923 . 1 1 99 99 TYR CA C 13 55.753 0.2 . 1 . . . . . . . . 4992 1 924 . 1 1 99 99 TYR CB C 13 40.660 0.2 . 1 . . . . . . . . 4992 1 925 . 1 1 99 99 TYR N N 15 127.524 0.2 . 1 . . . . . . . . 4992 1 926 . 1 1 100 100 VAL H H 1 8.863 0.05 . 1 . . . . . . . . 4992 1 927 . 1 1 100 100 VAL HA H 1 5.585 0.05 . 1 . . . . . . . . 4992 1 928 . 1 1 100 100 VAL HB H 1 1.693 0.05 . 1 . . . . . . . . 4992 1 929 . 1 1 100 100 VAL HG11 H 1 0.710 0.05 . 1 . . . . . . . . 4992 1 930 . 1 1 100 100 VAL HG12 H 1 0.710 0.05 . 1 . . . . . . . . 4992 1 931 . 1 1 100 100 VAL HG13 H 1 0.710 0.05 . 1 . . . . . . . . 4992 1 932 . 1 1 100 100 VAL HG21 H 1 0.710 0.05 . 1 . . . . . . . . 4992 1 933 . 1 1 100 100 VAL HG22 H 1 0.710 0.05 . 1 . . . . . . . . 4992 1 934 . 1 1 100 100 VAL HG23 H 1 0.710 0.05 . 1 . . . . . . . . 4992 1 935 . 1 1 100 100 VAL C C 13 174.670 0.2 . 1 . . . . . . . . 4992 1 936 . 1 1 100 100 VAL CA C 13 59.034 0.2 . 1 . . . . . . . . 4992 1 937 . 1 1 100 100 VAL CB C 13 37.004 0.2 . 1 . . . . . . . . 4992 1 938 . 1 1 100 100 VAL CG1 C 13 21.481 0.2 . 1 . . . . . . . . 4992 1 939 . 1 1 100 100 VAL CG2 C 13 21.481 0.2 . 1 . . . . . . . . 4992 1 940 . 1 1 100 100 VAL N N 15 115.939 0.2 . 1 . . . . . . . . 4992 1 941 . 1 1 101 101 SER H H 1 7.430 0.05 . 1 . . . . . . . . 4992 1 942 . 1 1 101 101 SER HA H 1 4.894 0.05 . 1 . . . . . . . . 4992 1 943 . 1 1 101 101 SER HB2 H 1 2.956 0.05 . 2 . . . . . . . . 4992 1 944 . 1 1 101 101 SER HB3 H 1 1.816 0.05 . 2 . . . . . . . . 4992 1 945 . 1 1 101 101 SER C C 13 174.268 0.2 . 1 . . . . . . . . 4992 1 946 . 1 1 101 101 SER CA C 13 55.220 0.2 . 1 . . . . . . . . 4992 1 947 . 1 1 101 101 SER CB C 13 63.400 0.2 . 1 . . . . . . . . 4992 1 948 . 1 1 101 101 SER N N 15 118.844 0.2 . 1 . . . . . . . . 4992 1 949 . 1 1 102 102 THR H H 1 8.495 0.05 . 1 . . . . . . . . 4992 1 950 . 1 1 102 102 THR HA H 1 4.585 0.05 . 1 . . . . . . . . 4992 1 951 . 1 1 102 102 THR HB H 1 4.329 0.05 . 1 . . . . . . . . 4992 1 952 . 1 1 102 102 THR HG21 H 1 0.477 0.05 . 1 . . . . . . . . 4992 1 953 . 1 1 102 102 THR HG22 H 1 0.477 0.05 . 1 . . . . . . . . 4992 1 954 . 1 1 102 102 THR HG23 H 1 0.477 0.05 . 1 . . . . . . . . 4992 1 955 . 1 1 102 102 THR C C 13 175.501 0.2 . 1 . . . . . . . . 4992 1 956 . 1 1 102 102 THR CA C 13 60.988 0.2 . 1 . . . . . . . . 4992 1 957 . 1 1 102 102 THR CB C 13 69.224 0.2 . 1 . . . . . . . . 4992 1 958 . 1 1 102 102 THR CG2 C 13 20.753 0.2 . 1 . . . . . . . . 4992 1 959 . 1 1 102 102 THR N N 15 114.116 0.2 . 1 . . . . . . . . 4992 1 960 . 1 1 103 103 LYS H H 1 7.350 0.05 . 1 . . . . . . . . 4992 1 961 . 1 1 103 103 LYS HA H 1 4.032 0.05 . 1 . . . . . . . . 4992 1 962 . 1 1 103 103 LYS HB2 H 1 1.768 0.05 . 2 . . . . . . . . 4992 1 963 . 1 1 103 103 LYS HB3 H 1 1.661 0.05 . 2 . . . . . . . . 4992 1 964 . 1 1 103 103 LYS HG2 H 1 1.424 0.05 . 2 . . . . . . . . 4992 1 965 . 1 1 103 103 LYS HG3 H 1 1.357 0.05 . 2 . . . . . . . . 4992 1 966 . 1 1 103 103 LYS HD2 H 1 1.654 0.05 . 1 . . . . . . . . 4992 1 967 . 1 1 103 103 LYS HD3 H 1 1.654 0.05 . 1 . . . . . . . . 4992 1 968 . 1 1 103 103 LYS HE2 H 1 2.972 0.05 . 2 . . . . . . . . 4992 1 969 . 1 1 103 103 LYS HE3 H 1 2.934 0.05 . 2 . . . . . . . . 4992 1 970 . 1 1 103 103 LYS C C 13 178.186 0.2 . 1 . . . . . . . . 4992 1 971 . 1 1 103 103 LYS CA C 13 57.784 0.2 . 1 . . . . . . . . 4992 1 972 . 1 1 103 103 LYS CB C 13 32.163 0.2 . 1 . . . . . . . . 4992 1 973 . 1 1 103 103 LYS CG C 13 24.203 0.2 . 1 . . . . . . . . 4992 1 974 . 1 1 103 103 LYS CD C 13 28.944 0.2 . 1 . . . . . . . . 4992 1 975 . 1 1 103 103 LYS CE C 13 42.039 0.2 . 1 . . . . . . . . 4992 1 976 . 1 1 103 103 LYS N N 15 122.560 0.2 . 1 . . . . . . . . 4992 1 977 . 1 1 104 104 GLY H H 1 8.970 0.05 . 1 . . . . . . . . 4992 1 978 . 1 1 104 104 GLY HA2 H 1 4.103 0.05 . 2 . . . . . . . . 4992 1 979 . 1 1 104 104 GLY HA3 H 1 3.717 0.05 . 2 . . . . . . . . 4992 1 980 . 1 1 104 104 GLY C C 13 173.321 0.2 . 1 . . . . . . . . 4992 1 981 . 1 1 104 104 GLY CA C 13 45.587 0.2 . 1 . . . . . . . . 4992 1 982 . 1 1 104 104 GLY N N 15 113.882 0.2 . 1 . . . . . . . . 4992 1 983 . 1 1 105 105 ILE H H 1 7.570 0.05 . 1 . . . . . . . . 4992 1 984 . 1 1 105 105 ILE HA H 1 4.245 0.05 . 1 . . . . . . . . 4992 1 985 . 1 1 105 105 ILE HB H 1 1.766 0.05 . 1 . . . . . . . . 4992 1 986 . 1 1 105 105 ILE HG12 H 1 1.360 0.05 . 2 . . . . . . . . 4992 1 987 . 1 1 105 105 ILE HG13 H 1 1.075 0.05 . 2 . . . . . . . . 4992 1 988 . 1 1 105 105 ILE HG21 H 1 0.311 0.05 . 1 . . . . . . . . 4992 1 989 . 1 1 105 105 ILE HG22 H 1 0.311 0.05 . 1 . . . . . . . . 4992 1 990 . 1 1 105 105 ILE HG23 H 1 0.311 0.05 . 1 . . . . . . . . 4992 1 991 . 1 1 105 105 ILE HD11 H 1 0.932 0.05 . 1 . . . . . . . . 4992 1 992 . 1 1 105 105 ILE HD12 H 1 0.932 0.05 . 1 . . . . . . . . 4992 1 993 . 1 1 105 105 ILE HD13 H 1 0.932 0.05 . 1 . . . . . . . . 4992 1 994 . 1 1 105 105 ILE C C 13 175.056 0.2 . 1 . . . . . . . . 4992 1 995 . 1 1 105 105 ILE CA C 13 60.223 0.2 . 1 . . . . . . . . 4992 1 996 . 1 1 105 105 ILE CB C 13 38.662 0.2 . 1 . . . . . . . . 4992 1 997 . 1 1 105 105 ILE CG1 C 13 27.002 0.2 . 1 . . . . . . . . 4992 1 998 . 1 1 105 105 ILE CG2 C 13 17.138 0.2 . 1 . . . . . . . . 4992 1 999 . 1 1 105 105 ILE CD1 C 13 13.023 0.2 . 1 . . . . . . . . 4992 1 1000 . 1 1 105 105 ILE N N 15 121.540 0.2 . 1 . . . . . . . . 4992 1 1001 . 1 1 106 106 LEU H H 1 8.464 0.05 . 1 . . . . . . . . 4992 1 1002 . 1 1 106 106 LEU HA H 1 4.967 0.05 . 1 . . . . . . . . 4992 1 1003 . 1 1 106 106 LEU HB2 H 1 1.570 0.05 . 1 . . . . . . . . 4992 1 1004 . 1 1 106 106 LEU HB3 H 1 1.570 0.05 . 1 . . . . . . . . 4992 1 1005 . 1 1 106 106 LEU HG H 1 0.937 0.05 . 1 . . . . . . . . 4992 1 1006 . 1 1 106 106 LEU HD11 H 1 0.299 0.05 . 1 . . . . . . . . 4992 1 1007 . 1 1 106 106 LEU HD12 H 1 0.299 0.05 . 1 . . . . . . . . 4992 1 1008 . 1 1 106 106 LEU HD13 H 1 0.299 0.05 . 1 . . . . . . . . 4992 1 1009 . 1 1 106 106 LEU HD21 H 1 0.299 0.05 . 1 . . . . . . . . 4992 1 1010 . 1 1 106 106 LEU HD22 H 1 0.299 0.05 . 1 . . . . . . . . 4992 1 1011 . 1 1 106 106 LEU HD23 H 1 0.299 0.05 . 1 . . . . . . . . 4992 1 1012 . 1 1 106 106 LEU C C 13 173.778 0.2 . 1 . . . . . . . . 4992 1 1013 . 1 1 106 106 LEU CA C 13 51.464 0.2 . 1 . . . . . . . . 4992 1 1014 . 1 1 106 106 LEU CB C 13 43.012 0.2 . 1 . . . . . . . . 4992 1 1015 . 1 1 106 106 LEU N N 15 130.368 0.2 . 1 . . . . . . . . 4992 1 1016 . 1 1 107 107 PRO HA H 1 4.000 0.05 . 1 . . . . . . . . 4992 1 1017 . 1 1 107 107 PRO HB2 H 1 2.125 0.05 . 2 . . . . . . . . 4992 1 1018 . 1 1 107 107 PRO HB3 H 1 1.683 0.05 . 2 . . . . . . . . 4992 1 1019 . 1 1 107 107 PRO HG2 H 1 1.918 0.05 . 1 . . . . . . . . 4992 1 1020 . 1 1 107 107 PRO HG3 H 1 1.918 0.05 . 1 . . . . . . . . 4992 1 1021 . 1 1 107 107 PRO HD2 H 1 3.559 0.05 . 1 . . . . . . . . 4992 1 1022 . 1 1 107 107 PRO HD3 H 1 3.559 0.05 . 1 . . . . . . . . 4992 1 1023 . 1 1 107 107 PRO C C 13 176.186 0.2 . 1 . . . . . . . . 4992 1 1024 . 1 1 107 107 PRO CA C 13 62.410 0.2 . 1 . . . . . . . . 4992 1 1025 . 1 1 107 107 PRO CB C 13 32.910 0.2 . 1 . . . . . . . . 4992 1 1026 . 1 1 107 107 PRO CG C 13 27.879 0.2 . 1 . . . . . . . . 4992 1 1027 . 1 1 107 107 PRO CD C 13 50.424 0.2 . 1 . . . . . . . . 4992 1 1028 . 1 1 108 108 ASN H H 1 9.384 0.05 . 1 . . . . . . . . 4992 1 1029 . 1 1 108 108 ASN HA H 1 4.953 0.05 . 1 . . . . . . . . 4992 1 1030 . 1 1 108 108 ASN HB2 H 1 3.031 0.05 . 2 . . . . . . . . 4992 1 1031 . 1 1 108 108 ASN HB3 H 1 2.839 0.05 . 2 . . . . . . . . 4992 1 1032 . 1 1 108 108 ASN HD21 H 1 7.608 0.05 . 2 . . . . . . . . 4992 1 1033 . 1 1 108 108 ASN HD22 H 1 6.928 0.05 . 2 . . . . . . . . 4992 1 1034 . 1 1 108 108 ASN C C 13 175.941 0.2 . 1 . . . . . . . . 4992 1 1035 . 1 1 108 108 ASN CA C 13 52.942 0.2 . 1 . . . . . . . . 4992 1 1036 . 1 1 108 108 ASN CB C 13 39.765 0.2 . 1 . . . . . . . . 4992 1 1037 . 1 1 108 108 ASN CG C 13 176.964 0.2 . 1 . . . . . . . . 4992 1 1038 . 1 1 108 108 ASN N N 15 120.768 0.2 . 1 . . . . . . . . 4992 1 1039 . 1 1 108 108 ASN ND2 N 15 112.553 0.2 . 1 . . . . . . . . 4992 1 1040 . 1 1 109 109 LYS H H 1 8.595 0.05 . 1 . . . . . . . . 4992 1 1041 . 1 1 109 109 LYS HA H 1 4.829 0.05 . 1 . . . . . . . . 4992 1 1042 . 1 1 109 109 LYS HB2 H 1 1.804 0.05 . 2 . . . . . . . . 4992 1 1043 . 1 1 109 109 LYS HB3 H 1 1.630 0.05 . 2 . . . . . . . . 4992 1 1044 . 1 1 109 109 LYS HG2 H 1 1.383 0.05 . 1 . . . . . . . . 4992 1 1045 . 1 1 109 109 LYS HG3 H 1 1.383 0.05 . 1 . . . . . . . . 4992 1 1046 . 1 1 109 109 LYS C C 13 175.636 0.2 . 1 . . . . . . . . 4992 1 1047 . 1 1 109 109 LYS CA C 13 54.688 0.2 . 1 . . . . . . . . 4992 1 1048 . 1 1 109 109 LYS CB C 13 35.116 0.2 . 1 . . . . . . . . 4992 1 1049 . 1 1 109 109 LYS CG C 13 24.484 0.2 . 1 . . . . . . . . 4992 1 1050 . 1 1 109 109 LYS CD C 13 28.957 0.2 . 1 . . . . . . . . 4992 1 1051 . 1 1 109 109 LYS CE C 13 42.120 0.2 . 1 . . . . . . . . 4992 1 1052 . 1 1 109 109 LYS N N 15 121.917 0.2 . 1 . . . . . . . . 4992 1 1053 . 1 1 110 110 ALA H H 1 8.353 0.05 . 1 . . . . . . . . 4992 1 1054 . 1 1 110 110 ALA HA H 1 4.490 0.05 . 1 . . . . . . . . 4992 1 1055 . 1 1 110 110 ALA HB1 H 1 1.571 0.05 . 1 . . . . . . . . 4992 1 1056 . 1 1 110 110 ALA HB2 H 1 1.571 0.05 . 1 . . . . . . . . 4992 1 1057 . 1 1 110 110 ALA HB3 H 1 1.571 0.05 . 1 . . . . . . . . 4992 1 1058 . 1 1 110 110 ALA C C 13 176.900 0.2 . 1 . . . . . . . . 4992 1 1059 . 1 1 110 110 ALA CA C 13 51.882 0.2 . 1 . . . . . . . . 4992 1 1060 . 1 1 110 110 ALA CB C 13 19.987 0.2 . 1 . . . . . . . . 4992 1 1061 . 1 1 110 110 ALA N N 15 126.196 0.2 . 1 . . . . . . . . 4992 1 1062 . 1 1 111 111 HIS H H 1 8.502 0.05 . 1 . . . . . . . . 4992 1 1063 . 1 1 111 111 HIS HA H 1 4.791 0.05 . 1 . . . . . . . . 4992 1 1064 . 1 1 111 111 HIS HB2 H 1 3.386 0.05 . 1 . . . . . . . . 4992 1 1065 . 1 1 111 111 HIS HB3 H 1 3.386 0.05 . 1 . . . . . . . . 4992 1 1066 . 1 1 111 111 HIS HE1 H 1 8.458 0.05 . 1 . . . . . . . . 4992 1 1067 . 1 1 111 111 HIS HD2 H 1 7.277 0.05 . 1 . . . . . . . . 4992 1 1068 . 1 1 111 111 HIS C C 13 173.872 0.2 . 1 . . . . . . . . 4992 1 1069 . 1 1 111 111 HIS CA C 13 55.321 0.2 . 1 . . . . . . . . 4992 1 1070 . 1 1 111 111 HIS CB C 13 29.492 0.2 . 1 . . . . . . . . 4992 1 1071 . 1 1 111 111 HIS N N 15 117.975 0.2 . 1 . . . . . . . . 4992 1 1072 . 1 1 111 111 HIS ND1 N 15 181.529 0.2 . 1 . . . . . . . . 4992 1 1073 . 1 1 111 111 HIS NE2 N 15 173.452 0.2 . 1 . . . . . . . . 4992 1 1074 . 1 1 112 112 SER H H 1 8.280 0.05 . 1 . . . . . . . . 4992 1 1075 . 1 1 112 112 SER HA H 1 4.395 0.05 . 1 . . . . . . . . 4992 1 1076 . 1 1 112 112 SER HB2 H 1 3.963 0.05 . 1 . . . . . . . . 4992 1 1077 . 1 1 112 112 SER HB3 H 1 3.963 0.05 . 1 . . . . . . . . 4992 1 1078 . 1 1 112 112 SER C C 13 179.106 0.2 . 1 . . . . . . . . 4992 1 1079 . 1 1 112 112 SER CA C 13 60.163 0.2 . 1 . . . . . . . . 4992 1 1080 . 1 1 112 112 SER CB C 13 64.665 0.2 . 1 . . . . . . . . 4992 1 1081 . 1 1 112 112 SER N N 15 122.481 0.2 . 1 . . . . . . . . 4992 1 stop_ save_