data_6966 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6966 _Entry.Title ; 1H and 15N assignment of cytochrome c552 from Thermus thermophilus in the reduced state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-02 _Entry.Accession_date 2006-02-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Lucia Muresanu . . . 6966 2 Primoz Pristovsek . . . 6966 3 Frank Loehr . . . 6966 4 Oliver Maneg . . . 6966 5 Marco Mukrasch . D. . 6966 6 Heinz Rueterjans . . . 6966 7 Bernd Ludwig . . . 6966 8 Christian Luecke . . . 6966 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6966 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 144 6966 '1H chemical shifts' 998 6966 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2006-05-16 2006-02-02 update author 'complete the citation saveframe' 6966 1 . . 2006-04-27 2006-02-02 original author 'original release' 6966 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6967 'same protein in oxidized state' 6966 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6966 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16554303 _Citation.Full_citation . _Citation.Title ; The electron transfer complex between cytochrome c552 and the CuA domain of the Thermus thermophilus ba3 oxidase - a combined NMR and computational approach ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 20 _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 14503 _Citation.Page_last 14513 _Citation.Year 2006 _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 Lucia Muresanu . . . 6966 1 2 Primoz Pristovsek . . . 6966 1 3 Frank Loehr . . . 6966 1 4 Oliver Maneg . . . 6966 1 5 Marco Mukrasch . D. . 6966 1 6 Heinz Rueterjans . . . 6966 1 7 Bernd Ludwig . . . 6966 1 8 Christian Luecke . . . 6966 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'heme c' 6966 1 'redox protein' 6966 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6966 _Assembly.ID 1 _Assembly.Name 'cytochrome c552' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 14405 _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 'protein-ligand system' 6966 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 'cyt c552' 1 $cyt_c552 . . yes native no no . protein . 6966 1 2 'heme c' 2 $HEM . . yes native no no . cofactor . 6966 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 2 . 2 HEM 1 1 CAB . 1 . 1 CYS 13 13 SG . . . . . . . . . . 6966 1 2 covalent single . 2 . 2 HEM 1 1 CAC . 1 . 1 CYS 16 16 SG . . . . . . . . . . 6966 1 3 coordinative single . 2 . 2 HEM 1 1 FE . 1 . 1 HIS 17 17 NE2 . . . . . . . . . . 6966 1 4 coordinative single . 2 . 2 HEM 1 1 FE . 1 . 1 MET 71 71 SD . . . . . . . . . . 6966 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron-transfer mediator in bacterial respiratory chain' 6966 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c552 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c552 _Entity.Entry_ID 6966 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c552' _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 ; MAQADGAKIYAQCAGCHQQN GQGIPGAFPPLAGHVAEILA KEGGREYLILVLLYGLQGQI EVKGMKYNGVMSSFAQLKDE EIAAVLNHIATAWGDAKKVK GFKPFTAEEVKKLRAKKLTP QQVLTERKKLGLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The first 2 residues (Met1 and Ala2) are recombinant artifacts.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c552' . 6966 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 -1 MET . 6966 1 2 0 ALA . 6966 1 3 1 GLN . 6966 1 4 2 ALA . 6966 1 5 3 ASP . 6966 1 6 4 GLY . 6966 1 7 5 ALA . 6966 1 8 6 LYS . 6966 1 9 7 ILE . 6966 1 10 8 TYR . 6966 1 11 9 ALA . 6966 1 12 10 GLN . 6966 1 13 11 CYS . 6966 1 14 12 ALA . 6966 1 15 13 GLY . 6966 1 16 14 CYS . 6966 1 17 15 HIS . 6966 1 18 16 GLN . 6966 1 19 17 GLN . 6966 1 20 18 ASN . 6966 1 21 19 GLY . 6966 1 22 20 GLN . 6966 1 23 21 GLY . 6966 1 24 22 ILE . 6966 1 25 23 PRO . 6966 1 26 24 GLY . 6966 1 27 25 ALA . 6966 1 28 26 PHE . 6966 1 29 27 PRO . 6966 1 30 28 PRO . 6966 1 31 29 LEU . 6966 1 32 30 ALA . 6966 1 33 31 GLY . 6966 1 34 32 HIS . 6966 1 35 33 VAL . 6966 1 36 34 ALA . 6966 1 37 35 GLU . 6966 1 38 36 ILE . 6966 1 39 37 LEU . 6966 1 40 38 ALA . 6966 1 41 39 LYS . 6966 1 42 40 GLU . 6966 1 43 41 GLY . 6966 1 44 42 GLY . 6966 1 45 43 ARG . 6966 1 46 44 GLU . 6966 1 47 45 TYR . 6966 1 48 46 LEU . 6966 1 49 47 ILE . 6966 1 50 48 LEU . 6966 1 51 49 VAL . 6966 1 52 50 LEU . 6966 1 53 51 LEU . 6966 1 54 52 TYR . 6966 1 55 53 GLY . 6966 1 56 54 LEU . 6966 1 57 55 GLN . 6966 1 58 56 GLY . 6966 1 59 57 GLN . 6966 1 60 58 ILE . 6966 1 61 59 GLU . 6966 1 62 60 VAL . 6966 1 63 61 LYS . 6966 1 64 62 GLY . 6966 1 65 63 MET . 6966 1 66 64 LYS . 6966 1 67 65 TYR . 6966 1 68 66 ASN . 6966 1 69 67 GLY . 6966 1 70 68 VAL . 6966 1 71 69 MET . 6966 1 72 70 SER . 6966 1 73 71 SER . 6966 1 74 72 PHE . 6966 1 75 73 ALA . 6966 1 76 74 GLN . 6966 1 77 75 LEU . 6966 1 78 76 LYS . 6966 1 79 77 ASP . 6966 1 80 78 GLU . 6966 1 81 79 GLU . 6966 1 82 80 ILE . 6966 1 83 81 ALA . 6966 1 84 82 ALA . 6966 1 85 83 VAL . 6966 1 86 84 LEU . 6966 1 87 85 ASN . 6966 1 88 86 HIS . 6966 1 89 87 ILE . 6966 1 90 88 ALA . 6966 1 91 89 THR . 6966 1 92 90 ALA . 6966 1 93 91 TRP . 6966 1 94 92 GLY . 6966 1 95 93 ASP . 6966 1 96 94 ALA . 6966 1 97 95 LYS . 6966 1 98 96 LYS . 6966 1 99 97 VAL . 6966 1 100 98 LYS . 6966 1 101 99 GLY . 6966 1 102 100 PHE . 6966 1 103 101 LYS . 6966 1 104 102 PRO . 6966 1 105 103 PHE . 6966 1 106 104 THR . 6966 1 107 105 ALA . 6966 1 108 106 GLU . 6966 1 109 107 GLU . 6966 1 110 108 VAL . 6966 1 111 109 LYS . 6966 1 112 110 LYS . 6966 1 113 111 LEU . 6966 1 114 112 ARG . 6966 1 115 113 ALA . 6966 1 116 114 LYS . 6966 1 117 115 LYS . 6966 1 118 116 LEU . 6966 1 119 117 THR . 6966 1 120 118 PRO . 6966 1 121 119 GLN . 6966 1 122 120 GLN . 6966 1 123 121 VAL . 6966 1 124 122 LEU . 6966 1 125 123 THR . 6966 1 126 124 GLU . 6966 1 127 125 ARG . 6966 1 128 126 LYS . 6966 1 129 127 LYS . 6966 1 130 128 LEU . 6966 1 131 129 GLY . 6966 1 132 130 LEU . 6966 1 133 131 LYS . 6966 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 6966 1 . ALA 2 2 6966 1 . GLN 3 3 6966 1 . ALA 4 4 6966 1 . ASP 5 5 6966 1 . GLY 6 6 6966 1 . ALA 7 7 6966 1 . LYS 8 8 6966 1 . ILE 9 9 6966 1 . TYR 10 10 6966 1 . ALA 11 11 6966 1 . GLN 12 12 6966 1 . CYS 13 13 6966 1 . ALA 14 14 6966 1 . GLY 15 15 6966 1 . CYS 16 16 6966 1 . HIS 17 17 6966 1 . GLN 18 18 6966 1 . GLN 19 19 6966 1 . ASN 20 20 6966 1 . GLY 21 21 6966 1 . GLN 22 22 6966 1 . GLY 23 23 6966 1 . ILE 24 24 6966 1 . PRO 25 25 6966 1 . GLY 26 26 6966 1 . ALA 27 27 6966 1 . PHE 28 28 6966 1 . PRO 29 29 6966 1 . PRO 30 30 6966 1 . LEU 31 31 6966 1 . ALA 32 32 6966 1 . GLY 33 33 6966 1 . HIS 34 34 6966 1 . VAL 35 35 6966 1 . ALA 36 36 6966 1 . GLU 37 37 6966 1 . ILE 38 38 6966 1 . LEU 39 39 6966 1 . ALA 40 40 6966 1 . LYS 41 41 6966 1 . GLU 42 42 6966 1 . GLY 43 43 6966 1 . GLY 44 44 6966 1 . ARG 45 45 6966 1 . GLU 46 46 6966 1 . TYR 47 47 6966 1 . LEU 48 48 6966 1 . ILE 49 49 6966 1 . LEU 50 50 6966 1 . VAL 51 51 6966 1 . LEU 52 52 6966 1 . LEU 53 53 6966 1 . TYR 54 54 6966 1 . GLY 55 55 6966 1 . LEU 56 56 6966 1 . GLN 57 57 6966 1 . GLY 58 58 6966 1 . GLN 59 59 6966 1 . ILE 60 60 6966 1 . GLU 61 61 6966 1 . VAL 62 62 6966 1 . LYS 63 63 6966 1 . GLY 64 64 6966 1 . MET 65 65 6966 1 . LYS 66 66 6966 1 . TYR 67 67 6966 1 . ASN 68 68 6966 1 . GLY 69 69 6966 1 . VAL 70 70 6966 1 . MET 71 71 6966 1 . SER 72 72 6966 1 . SER 73 73 6966 1 . PHE 74 74 6966 1 . ALA 75 75 6966 1 . GLN 76 76 6966 1 . LEU 77 77 6966 1 . LYS 78 78 6966 1 . ASP 79 79 6966 1 . GLU 80 80 6966 1 . GLU 81 81 6966 1 . ILE 82 82 6966 1 . ALA 83 83 6966 1 . ALA 84 84 6966 1 . VAL 85 85 6966 1 . LEU 86 86 6966 1 . ASN 87 87 6966 1 . HIS 88 88 6966 1 . ILE 89 89 6966 1 . ALA 90 90 6966 1 . THR 91 91 6966 1 . ALA 92 92 6966 1 . TRP 93 93 6966 1 . GLY 94 94 6966 1 . ASP 95 95 6966 1 . ALA 96 96 6966 1 . LYS 97 97 6966 1 . LYS 98 98 6966 1 . VAL 99 99 6966 1 . LYS 100 100 6966 1 . GLY 101 101 6966 1 . PHE 102 102 6966 1 . LYS 103 103 6966 1 . PRO 104 104 6966 1 . PHE 105 105 6966 1 . THR 106 106 6966 1 . ALA 107 107 6966 1 . GLU 108 108 6966 1 . GLU 109 109 6966 1 . VAL 110 110 6966 1 . LYS 111 111 6966 1 . LYS 112 112 6966 1 . LEU 113 113 6966 1 . ARG 114 114 6966 1 . ALA 115 115 6966 1 . LYS 116 116 6966 1 . LYS 117 117 6966 1 . LEU 118 118 6966 1 . THR 119 119 6966 1 . PRO 120 120 6966 1 . GLN 121 121 6966 1 . GLN 122 122 6966 1 . VAL 123 123 6966 1 . LEU 124 124 6966 1 . THR 125 125 6966 1 . GLU 126 126 6966 1 . ARG 127 127 6966 1 . LYS 128 128 6966 1 . LYS 129 129 6966 1 . LEU 130 130 6966 1 . GLY 131 131 6966 1 . LEU 132 132 6966 1 . LYS 133 133 6966 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 6966 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _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 HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _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 . HEM . 6966 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 6966 _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 $cyt_c552 . 274 organism . 'Thermus thermophilus' 'Thermus thermophilus' . . Bacteria . Thermus thermophilus HB8 . . . . . . . 27634 . . . . . . . . . . . . 6966 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID . 1 $cyt_c552 . SWS . P04164 . . . . 6966 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 6966 _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 $cyt_c552 . 'recombinant technology' . 'E. coli' . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . plasmid . . pET-22b . . . 'A spontaneous Ala --> Thr mutation occurred at position 125 (123 according to the author sequence code).' . . 6966 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 6966 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _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 Wed Sep 14 23:35:18 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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6966 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 6966 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 6966 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 6966 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 6966 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 6966 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 6966 HEM 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 '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 6966 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 6966 HEM 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 CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 6966 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 6966 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 6966 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 6966 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 6966 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 6966 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 6966 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 6966 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 6966 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 6966 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 6966 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 6966 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 6966 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 6966 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 6966 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 6966 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 6966 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 6966 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 6966 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 6966 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 6966 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 6966 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 6966 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 6966 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 6966 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 6966 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 6966 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 6966 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 6966 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 6966 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 6966 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 6966 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 6966 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 6966 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 6966 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 6966 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 6966 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 6966 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 6966 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 6966 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 6966 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 6966 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 6966 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 6966 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 6966 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 6966 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 6966 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 6966 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 6966 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 6966 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 6966 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 6966 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 6966 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 6966 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 6966 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 6966 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 6966 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 6966 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 6966 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 6966 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 6966 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 6966 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 6966 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 6966 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 6966 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 6966 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 6966 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 6966 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 6966 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 6966 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 6966 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 6966 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 6966 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 6966 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 6966 HEM 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 CHA C1A yes N 1 . 6966 HEM 2 . DOUB CHA C4D yes N 2 . 6966 HEM 3 . SING CHA HHA no N 3 . 6966 HEM 4 . SING CHB C4A yes N 4 . 6966 HEM 5 . DOUB CHB C1B yes N 5 . 6966 HEM 6 . SING CHB HHB no N 6 . 6966 HEM 7 . SING CHC C4B yes N 7 . 6966 HEM 8 . DOUB CHC C1C yes N 8 . 6966 HEM 9 . SING CHC HHC no N 9 . 6966 HEM 10 . DOUB CHD C4C yes N 10 . 6966 HEM 11 . SING CHD C1D yes N 11 . 6966 HEM 12 . SING CHD HHD no N 12 . 6966 HEM 13 . DOUB C1A C2A yes N 13 . 6966 HEM 14 . SING C1A NA yes N 14 . 6966 HEM 15 . SING C2A C3A yes N 15 . 6966 HEM 16 . SING C2A CAA no N 16 . 6966 HEM 17 . DOUB C3A C4A yes N 17 . 6966 HEM 18 . SING C3A CMA no N 18 . 6966 HEM 19 . SING C4A NA yes N 19 . 6966 HEM 20 . SING CMA HMA no N 20 . 6966 HEM 21 . SING CMA HMAA no N 21 . 6966 HEM 22 . SING CMA HMAB no N 22 . 6966 HEM 23 . SING CAA CBA no N 23 . 6966 HEM 24 . SING CAA HAA no N 24 . 6966 HEM 25 . SING CAA HAAA no N 25 . 6966 HEM 26 . SING CBA CGA no N 26 . 6966 HEM 27 . SING CBA HBA no N 27 . 6966 HEM 28 . SING CBA HBAA no N 28 . 6966 HEM 29 . DOUB CGA O1A no N 29 . 6966 HEM 30 . SING CGA O2A no N 30 . 6966 HEM 31 . SING C1B C2B no N 31 . 6966 HEM 32 . SING C1B NB yes N 32 . 6966 HEM 33 . DOUB C2B C3B yes N 33 . 6966 HEM 34 . SING C2B CMB yes N 34 . 6966 HEM 35 . SING C3B C4B no N 35 . 6966 HEM 36 . SING C3B CAB yes N 36 . 6966 HEM 37 . DOUB C4B NB no N 37 . 6966 HEM 38 . SING CMB HMB yes N 38 . 6966 HEM 39 . SING CMB HMBA no N 39 . 6966 HEM 40 . SING CMB HMBB no N 40 . 6966 HEM 41 . DOUB CAB CBB no N 41 . 6966 HEM 42 . SING CAB HAB no N 42 . 6966 HEM 43 . SING CBB HBB no N 43 . 6966 HEM 44 . SING CBB HBBA no N 44 . 6966 HEM 45 . SING C1C C2C no N 45 . 6966 HEM 46 . SING C1C NC yes N 46 . 6966 HEM 47 . DOUB C2C C3C yes N 47 . 6966 HEM 48 . SING C2C CMC yes N 48 . 6966 HEM 49 . SING C3C C4C no N 49 . 6966 HEM 50 . SING C3C CAC yes N 50 . 6966 HEM 51 . SING C4C NC no N 51 . 6966 HEM 52 . SING CMC HMC yes N 52 . 6966 HEM 53 . SING CMC HMCA no N 53 . 6966 HEM 54 . SING CMC HMCB no N 54 . 6966 HEM 55 . DOUB CAC CBC no N 55 . 6966 HEM 56 . SING CAC HAC no N 56 . 6966 HEM 57 . SING CBC HBC no N 57 . 6966 HEM 58 . SING CBC HBCA no N 58 . 6966 HEM 59 . SING C1D C2D no N 59 . 6966 HEM 60 . DOUB C1D ND yes N 60 . 6966 HEM 61 . DOUB C2D C3D yes N 61 . 6966 HEM 62 . SING C2D CMD yes N 62 . 6966 HEM 63 . SING C3D C4D no N 63 . 6966 HEM 64 . SING C3D CAD yes N 64 . 6966 HEM 65 . SING C4D ND no N 65 . 6966 HEM 66 . SING CMD HMD yes N 66 . 6966 HEM 67 . SING CMD HMDA no N 67 . 6966 HEM 68 . SING CMD HMDB no N 68 . 6966 HEM 69 . SING CAD CBD no N 69 . 6966 HEM 70 . SING CAD HAD no N 70 . 6966 HEM 71 . SING CAD HADA no N 71 . 6966 HEM 72 . SING CBD CGD no N 72 . 6966 HEM 73 . SING CBD HBD no N 73 . 6966 HEM 74 . SING CBD HBDA no N 74 . 6966 HEM 75 . DOUB CGD O1D no N 75 . 6966 HEM 76 . SING CGD O2D no N 76 . 6966 HEM 77 . SING O2A H2A no N 77 . 6966 HEM 78 . SING O2D H2D no N 78 . 6966 HEM 79 . SING FE NA no N 79 . 6966 HEM 80 . SING FE NB no N 80 . 6966 HEM 81 . SING FE NC no N 81 . 6966 HEM 82 . SING FE ND no N 82 . 6966 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6966 _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 'cytochrome c552' . . . . . . protein 2 . . mM . . . . 6966 1 2 'potassium phosphate' . . . . . . buffer 20 . . mM . . . . 6966 1 3 'sodium ascorbate' . . . . . . 'reducing agent' 5 . . mM . . . . 6966 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6966 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cytochrome c552' '[U-98% 15N]' . . . . . protein 2 . . mM . . . . 6966 2 2 'potassium phosphate' . . . . . . buffer 20 . . mM . . . . 6966 2 3 'sodium ascorbate' . . . . . . 'reducing agent' 5 . . mM . . . . 6966 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6966 _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 6.0 0.1 pH 6966 1 temperature 298 0.1 K 6966 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6966 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6966 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection and processing' 6966 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6966 _Software.ID 2 _Software.Name AURELIA _Software.Version 2.5.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6966 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6966 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6966 _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_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6966 _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 1H-1H_TOCSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6966 1 2 1H-1H_NOESY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6966 1 3 15N-1H_TROSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6966 1 4 15N-1H_TOCSY-TROSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6966 1 5 15N-1H_NOESY-TROSY no . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6966 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6966 _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 6966 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6966 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6966 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 . 1H-1H_TOCSY 1 $sample_1 isotropic 6966 1 . 1H-1H_NOESY 1 $sample_1 isotropic 6966 1 . 15N-1H_TROSY 2 $sample_2 isotropic 6966 1 . 15N-1H_TOCSY-TROSY 2 $sample_2 isotropic 6966 1 . 15N-1H_NOESY-TROSY 2 $sample_2 isotropic 6966 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HE1 H 1 2.14 0.01 . 9 . . . . -1 MET HE . 6966 1 2 . 1 1 1 1 MET HE2 H 1 2.14 0.01 . 9 . . . . -1 MET HE . 6966 1 3 . 1 1 1 1 MET HE3 H 1 2.14 0.01 . 9 . . . . -1 MET HE . 6966 1 4 . 1 1 2 2 ALA H H 1 8.30 0.01 . 1 . . . . 0 ALA H . 6966 1 5 . 1 1 2 2 ALA HA H 1 4.33 0.01 . 1 . . . . 0 ALA HA . 6966 1 6 . 1 1 2 2 ALA HB1 H 1 1.41 0.01 . 1 . . . . 0 ALA HB . 6966 1 7 . 1 1 2 2 ALA HB2 H 1 1.41 0.01 . 1 . . . . 0 ALA HB . 6966 1 8 . 1 1 2 2 ALA HB3 H 1 1.41 0.01 . 1 . . . . 0 ALA HB . 6966 1 9 . 1 1 2 2 ALA N N 15 125.4 0.1 . 1 . . . . 0 ALA N . 6966 1 10 . 1 1 3 3 GLN H H 1 8.54 0.01 . 1 . . . . 1 GLN H . 6966 1 11 . 1 1 3 3 GLN HA H 1 4.38 0.01 . 1 . . . . 1 GLN HA . 6966 1 12 . 1 1 3 3 GLN HB2 H 1 2.13 0.01 . 2 . . . . 1 GLN HB2 . 6966 1 13 . 1 1 3 3 GLN HB3 H 1 2.04 0.01 . 2 . . . . 1 GLN HB3 . 6966 1 14 . 1 1 3 3 GLN HG2 H 1 2.45 0.01 . 1 . . . . 1 GLN HG2 . 6966 1 15 . 1 1 3 3 GLN HG3 H 1 2.45 0.01 . 1 . . . . 1 GLN HG3 . 6966 1 16 . 1 1 3 3 GLN HE21 H 1 7.62 0.01 . 2 . . . . 1 GLN HE21 . 6966 1 17 . 1 1 3 3 GLN HE22 H 1 6.89 0.01 . 2 . . . . 1 GLN HE22 . 6966 1 18 . 1 1 3 3 GLN N N 15 120.5 0.1 . 1 . . . . 1 GLN N . 6966 1 19 . 1 1 3 3 GLN NE2 N 15 112.5 0.1 . 1 . . . . 1 GLN NE2 . 6966 1 20 . 1 1 4 4 ALA H H 1 8.49 0.01 . 1 . . . . 2 ALA H . 6966 1 21 . 1 1 4 4 ALA HA H 1 4.38 0.01 . 1 . . . . 2 ALA HA . 6966 1 22 . 1 1 4 4 ALA HB1 H 1 1.28 0.01 . 1 . . . . 2 ALA HB . 6966 1 23 . 1 1 4 4 ALA HB2 H 1 1.28 0.01 . 1 . . . . 2 ALA HB . 6966 1 24 . 1 1 4 4 ALA HB3 H 1 1.28 0.01 . 1 . . . . 2 ALA HB . 6966 1 25 . 1 1 4 4 ALA N N 15 125.2 0.1 . 1 . . . . 2 ALA N . 6966 1 26 . 1 1 5 5 ASP H H 1 8.56 0.01 . 1 . . . . 3 ASP H . 6966 1 27 . 1 1 5 5 ASP HA H 1 4.78 0.01 . 1 . . . . 3 ASP HA . 6966 1 28 . 1 1 5 5 ASP HB2 H 1 2.94 0.01 . 2 . . . . 3 ASP HB2 . 6966 1 29 . 1 1 5 5 ASP HB3 H 1 2.63 0.01 . 2 . . . . 3 ASP HB3 . 6966 1 30 . 1 1 5 5 ASP N N 15 121.4 0.1 . 1 . . . . 3 ASP N . 6966 1 31 . 1 1 6 6 GLY H H 1 9.07 0.01 . 1 . . . . 4 GLY H . 6966 1 32 . 1 1 6 6 GLY HA2 H 1 3.93 0.01 . 2 . . . . 4 GLY HA2 . 6966 1 33 . 1 1 6 6 GLY HA3 H 1 3.43 0.01 . 2 . . . . 4 GLY HA3 . 6966 1 34 . 1 1 6 6 GLY N N 15 112.5 0.1 . 1 . . . . 4 GLY N . 6966 1 35 . 1 1 7 7 ALA H H 1 7.98 0.01 . 1 . . . . 5 ALA H . 6966 1 36 . 1 1 7 7 ALA HA H 1 2.94 0.01 . 1 . . . . 5 ALA HA . 6966 1 37 . 1 1 7 7 ALA HB1 H 1 1.37 0.01 . 1 . . . . 5 ALA HB . 6966 1 38 . 1 1 7 7 ALA HB2 H 1 1.37 0.01 . 1 . . . . 5 ALA HB . 6966 1 39 . 1 1 7 7 ALA HB3 H 1 1.37 0.01 . 1 . . . . 5 ALA HB . 6966 1 40 . 1 1 7 7 ALA N N 15 122.8 0.1 . 1 . . . . 5 ALA N . 6966 1 41 . 1 1 8 8 LYS H H 1 7.50 0.01 . 1 . . . . 6 LYS H . 6966 1 42 . 1 1 8 8 LYS HA H 1 4.15 0.01 . 1 . . . . 6 LYS HA . 6966 1 43 . 1 1 8 8 LYS HB2 H 1 2.00 0.01 . 1 . . . . 6 LYS HB2 . 6966 1 44 . 1 1 8 8 LYS HB3 H 1 2.00 0.01 . 1 . . . . 6 LYS HB3 . 6966 1 45 . 1 1 8 8 LYS HG2 H 1 1.56 0.01 . 1 . . . . 6 LYS HG2 . 6966 1 46 . 1 1 8 8 LYS HG3 H 1 1.56 0.01 . 1 . . . . 6 LYS HG3 . 6966 1 47 . 1 1 8 8 LYS HD2 H 1 1.77 0.01 . 1 . . . . 6 LYS HD2 . 6966 1 48 . 1 1 8 8 LYS HD3 H 1 1.77 0.01 . 1 . . . . 6 LYS HD3 . 6966 1 49 . 1 1 8 8 LYS HE2 H 1 3.04 0.01 . 1 . . . . 6 LYS HE2 . 6966 1 50 . 1 1 8 8 LYS HE3 H 1 3.04 0.01 . 1 . . . . 6 LYS HE3 . 6966 1 51 . 1 1 8 8 LYS N N 15 118.9 0.1 . 1 . . . . 6 LYS N . 6966 1 52 . 1 1 9 9 ILE H H 1 8.07 0.01 . 1 . . . . 7 ILE H . 6966 1 53 . 1 1 9 9 ILE HA H 1 3.97 0.01 . 1 . . . . 7 ILE HA . 6966 1 54 . 1 1 9 9 ILE HB H 1 2.00 0.01 . 1 . . . . 7 ILE HB . 6966 1 55 . 1 1 9 9 ILE HG12 H 1 1.68 0.01 . 9 . . . . 7 ILE HG12 . 6966 1 56 . 1 1 9 9 ILE HG13 H 1 1.68 0.01 . 9 . . . . 7 ILE HG13 . 6966 1 57 . 1 1 9 9 ILE HG21 H 1 1.05 0.01 . 1 . . . . 7 ILE HG2 . 6966 1 58 . 1 1 9 9 ILE HG22 H 1 1.05 0.01 . 1 . . . . 7 ILE HG2 . 6966 1 59 . 1 1 9 9 ILE HG23 H 1 1.05 0.01 . 1 . . . . 7 ILE HG2 . 6966 1 60 . 1 1 9 9 ILE HD11 H 1 0.93 0.01 . 1 . . . . 7 ILE HD1 . 6966 1 61 . 1 1 9 9 ILE HD12 H 1 0.93 0.01 . 1 . . . . 7 ILE HD1 . 6966 1 62 . 1 1 9 9 ILE HD13 H 1 0.93 0.01 . 1 . . . . 7 ILE HD1 . 6966 1 63 . 1 1 9 9 ILE N N 15 121.4 0.1 . 1 . . . . 7 ILE N . 6966 1 64 . 1 1 10 10 TYR H H 1 8.22 0.01 . 1 . . . . 8 TYR H . 6966 1 65 . 1 1 10 10 TYR HA H 1 4.38 0.01 . 1 . . . . 8 TYR HA . 6966 1 66 . 1 1 10 10 TYR HB2 H 1 2.98 0.01 . 2 . . . . 8 TYR HB2 . 6966 1 67 . 1 1 10 10 TYR HB3 H 1 2.67 0.01 . 2 . . . . 8 TYR HB3 . 6966 1 68 . 1 1 10 10 TYR HD1 H 1 7.09 0.01 . 1 . . . . 8 TYR HD1 . 6966 1 69 . 1 1 10 10 TYR HD2 H 1 7.02 0.01 . 1 . . . . 8 TYR HD2 . 6966 1 70 . 1 1 10 10 TYR HE1 H 1 6.13 0.01 . 1 . . . . 8 TYR HE1 . 6966 1 71 . 1 1 10 10 TYR HE2 H 1 6.83 0.01 . 1 . . . . 8 TYR HE2 . 6966 1 72 . 1 1 10 10 TYR N N 15 118.4 0.1 . 1 . . . . 8 TYR N . 6966 1 73 . 1 1 11 11 ALA H H 1 7.50 0.01 . 1 . . . . 9 ALA H . 6966 1 74 . 1 1 11 11 ALA HA H 1 4.11 0.01 . 1 . . . . 9 ALA HA . 6966 1 75 . 1 1 11 11 ALA HB1 H 1 1.64 0.01 . 1 . . . . 9 ALA HB . 6966 1 76 . 1 1 11 11 ALA HB2 H 1 1.64 0.01 . 1 . . . . 9 ALA HB . 6966 1 77 . 1 1 11 11 ALA HB3 H 1 1.64 0.01 . 1 . . . . 9 ALA HB . 6966 1 78 . 1 1 11 11 ALA N N 15 122.1 0.1 . 1 . . . . 9 ALA N . 6966 1 79 . 1 1 12 12 GLN H H 1 8.53 0.01 . 1 . . . . 10 GLN H . 6966 1 80 . 1 1 12 12 GLN HA H 1 4.56 0.01 . 1 . . . . 10 GLN HA . 6966 1 81 . 1 1 12 12 GLN HB2 H 1 2.58 0.01 . 1 . . . . 10 GLN HB2 . 6966 1 82 . 1 1 12 12 GLN HB3 H 1 2.58 0.01 . 1 . . . . 10 GLN HB3 . 6966 1 83 . 1 1 12 12 GLN HG2 H 1 2.85 0.01 . 2 . . . . 10 GLN HG2 . 6966 1 84 . 1 1 12 12 GLN HG3 H 1 2.74 0.01 . 2 . . . . 10 GLN HG3 . 6966 1 85 . 1 1 12 12 GLN HE21 H 1 7.76 0.01 . 2 . . . . 10 GLN HE21 . 6966 1 86 . 1 1 12 12 GLN HE22 H 1 6.76 0.01 . 2 . . . . 10 GLN HE22 . 6966 1 87 . 1 1 12 12 GLN N N 15 114.6 0.1 . 1 . . . . 10 GLN N . 6966 1 88 . 1 1 12 12 GLN NE2 N 15 110.2 0.1 . 1 . . . . 10 GLN NE2 . 6966 1 89 . 1 1 13 13 CYS H H 1 8.10 0.01 . 1 . . . . 11 CYS H . 6966 1 90 . 1 1 13 13 CYS HA H 1 5.68 0.01 . 1 . . . . 11 CYS HA . 6966 1 91 . 1 1 13 13 CYS HB2 H 1 2.38 0.01 . 2 . . . . 11 CYS HB2 . 6966 1 92 . 1 1 13 13 CYS HB3 H 1 1.82 0.01 . 2 . . . . 11 CYS HB3 . 6966 1 93 . 1 1 13 13 CYS N N 15 119.3 0.1 . 1 . . . . 11 CYS N . 6966 1 94 . 1 1 14 14 ALA H H 1 7.44 0.01 . 1 . . . . 12 ALA H . 6966 1 95 . 1 1 14 14 ALA HA H 1 2.98 0.01 . 1 . . . . 12 ALA HA . 6966 1 96 . 1 1 14 14 ALA HB1 H 1 1.19 0.01 . 1 . . . . 12 ALA HB . 6966 1 97 . 1 1 14 14 ALA HB2 H 1 1.19 0.01 . 1 . . . . 12 ALA HB . 6966 1 98 . 1 1 14 14 ALA HB3 H 1 1.19 0.01 . 1 . . . . 12 ALA HB . 6966 1 99 . 1 1 14 14 ALA N N 15 119.8 0.1 . 1 . . . . 12 ALA N . 6966 1 100 . 1 1 15 15 GLY H H 1 8.74 0.01 . 1 . . . . 13 GLY H . 6966 1 101 . 1 1 15 15 GLY HA2 H 1 3.79 0.01 . 1 . . . . 13 GLY HA2 . 6966 1 102 . 1 1 15 15 GLY HA3 H 1 3.79 0.01 . 1 . . . . 13 GLY HA3 . 6966 1 103 . 1 1 15 15 GLY N N 15 106.7 0.1 . 1 . . . . 13 GLY N . 6966 1 104 . 1 1 16 16 CYS H H 1 6.57 0.01 . 1 . . . . 14 CYS H . 6966 1 105 . 1 1 16 16 CYS HA H 1 3.75 0.01 . 1 . . . . 14 CYS HA . 6966 1 106 . 1 1 16 16 CYS HB2 H 1 0.83 0.01 . 2 . . . . 14 CYS HB2 . 6966 1 107 . 1 1 16 16 CYS HB3 H 1 0.71 0.01 . 2 . . . . 14 CYS HB3 . 6966 1 108 . 1 1 16 16 CYS N N 15 114.4 0.1 . 1 . . . . 14 CYS N . 6966 1 109 . 1 1 17 17 HIS H H 1 5.83 0.01 . 1 . . . . 15 HIS H . 6966 1 110 . 1 1 17 17 HIS HA H 1 2.45 0.01 . 1 . . . . 15 HIS HA . 6966 1 111 . 1 1 17 17 HIS HB2 H 1 1.44 0.01 . 2 . . . . 15 HIS HB2 . 6966 1 112 . 1 1 17 17 HIS HB3 H 1 1.18 0.01 . 2 . . . . 15 HIS HB3 . 6966 1 113 . 1 1 17 17 HIS HD1 H 1 9.02 0.01 . 1 . . . . 15 HIS HD1 . 6966 1 114 . 1 1 17 17 HIS HD2 H 1 0.35 0.01 . 1 . . . . 15 HIS HD2 . 6966 1 115 . 1 1 17 17 HIS HE1 H 1 0.81 0.01 . 1 . . . . 15 HIS HE1 . 6966 1 116 . 1 1 17 17 HIS N N 15 114.4 0.1 . 1 . . . . 15 HIS N . 6966 1 117 . 1 1 17 17 HIS ND1 N 15 161.4 0.1 . 1 . . . . 15 HIS ND1 . 6966 1 118 . 1 1 18 18 GLN H H 1 6.50 0.01 . 1 . . . . 16 GLN H . 6966 1 119 . 1 1 18 18 GLN HA H 1 4.29 0.01 . 1 . . . . 16 GLN HA . 6966 1 120 . 1 1 18 18 GLN HB2 H 1 2.63 0.01 . 2 . . . . 16 GLN HB2 . 6966 1 121 . 1 1 18 18 GLN HB3 H 1 2.09 0.01 . 2 . . . . 16 GLN HB3 . 6966 1 122 . 1 1 18 18 GLN HG2 H 1 1.41 0.01 . 2 . . . . 16 GLN HG2 . 6966 1 123 . 1 1 18 18 GLN HG3 H 1 1.20 0.01 . 2 . . . . 16 GLN HG3 . 6966 1 124 . 1 1 18 18 GLN HE21 H 1 6.84 0.01 . 2 . . . . 16 GLN HE21 . 6966 1 125 . 1 1 18 18 GLN HE22 H 1 6.31 0.01 . 2 . . . . 16 GLN HE22 . 6966 1 126 . 1 1 18 18 GLN N N 15 105.3 0.1 . 1 . . . . 16 GLN N . 6966 1 127 . 1 1 18 18 GLN NE2 N 15 116.5 0.1 . 1 . . . . 16 GLN NE2 . 6966 1 128 . 1 1 19 19 GLN H H 1 9.44 0.01 . 1 . . . . 17 GLN H . 6966 1 129 . 1 1 19 19 GLN HA H 1 4.24 0.01 . 1 . . . . 17 GLN HA . 6966 1 130 . 1 1 19 19 GLN HB2 H 1 2.20 0.01 . 1 . . . . 17 GLN HB2 . 6966 1 131 . 1 1 19 19 GLN HB3 H 1 2.20 0.01 . 1 . . . . 17 GLN HB3 . 6966 1 132 . 1 1 19 19 GLN HG2 H 1 2.55 0.01 . 2 . . . . 17 GLN HG2 . 6966 1 133 . 1 1 19 19 GLN HG3 H 1 2.46 0.01 . 2 . . . . 17 GLN HG3 . 6966 1 134 . 1 1 19 19 GLN HE21 H 1 7.57 0.01 . 2 . . . . 17 GLN HE21 . 6966 1 135 . 1 1 19 19 GLN HE22 H 1 6.94 0.01 . 2 . . . . 17 GLN HE22 . 6966 1 136 . 1 1 19 19 GLN N N 15 125.9 0.1 . 1 . . . . 17 GLN N . 6966 1 137 . 1 1 19 19 GLN NE2 N 15 111.4 0.1 . 1 . . . . 17 GLN NE2 . 6966 1 138 . 1 1 20 20 ASN H H 1 7.78 0.01 . 1 . . . . 18 ASN H . 6966 1 139 . 1 1 20 20 ASN HA H 1 4.78 0.01 . 1 . . . . 18 ASN HA . 6966 1 140 . 1 1 20 20 ASN HB2 H 1 2.98 0.01 . 2 . . . . 18 ASN HB2 . 6966 1 141 . 1 1 20 20 ASN HB3 H 1 2.72 0.01 . 2 . . . . 18 ASN HB3 . 6966 1 142 . 1 1 20 20 ASN HD21 H 1 7.42 0.01 . 2 . . . . 18 ASN HD21 . 6966 1 143 . 1 1 20 20 ASN HD22 H 1 6.68 0.01 . 2 . . . . 18 ASN HD22 . 6966 1 144 . 1 1 20 20 ASN N N 15 112.5 0.1 . 1 . . . . 18 ASN N . 6966 1 145 . 1 1 20 20 ASN ND2 N 15 109.9 0.1 . 1 . . . . 18 ASN ND2 . 6966 1 146 . 1 1 21 21 GLY H H 1 7.16 0.01 . 1 . . . . 19 GLY H . 6966 1 147 . 1 1 21 21 GLY HA2 H 1 2.54 0.01 . 2 . . . . 19 GLY HA2 . 6966 1 148 . 1 1 21 21 GLY HA3 H 1 1.46 0.01 . 2 . . . . 19 GLY HA3 . 6966 1 149 . 1 1 21 21 GLY N N 15 103.4 0.1 . 1 . . . . 19 GLY N . 6966 1 150 . 1 1 22 22 GLN H H 1 7.83 0.01 . 1 . . . . 20 GLN H . 6966 1 151 . 1 1 22 22 GLN HA H 1 3.88 0.01 . 1 . . . . 20 GLN HA . 6966 1 152 . 1 1 22 22 GLN HB2 H 1 1.64 0.01 . 1 . . . . 20 GLN HB2 . 6966 1 153 . 1 1 22 22 GLN HB3 H 1 1.64 0.01 . 1 . . . . 20 GLN HB3 . 6966 1 154 . 1 1 22 22 GLN HG2 H 1 2.00 0.01 . 1 . . . . 20 GLN HG2 . 6966 1 155 . 1 1 22 22 GLN HG3 H 1 2.00 0.01 . 1 . . . . 20 GLN HG3 . 6966 1 156 . 1 1 22 22 GLN HE21 H 1 7.32 0.01 . 2 . . . . 20 GLN HE21 . 6966 1 157 . 1 1 22 22 GLN HE22 H 1 6.71 0.01 . 2 . . . . 20 GLN HE22 . 6966 1 158 . 1 1 22 22 GLN N N 15 118.4 0.1 . 1 . . . . 20 GLN N . 6966 1 159 . 1 1 22 22 GLN NE2 N 15 111.4 0.1 . 1 . . . . 20 GLN NE2 . 6966 1 160 . 1 1 23 23 GLY H H 1 7.44 0.01 . 1 . . . . 21 GLY H . 6966 1 161 . 1 1 23 23 GLY HA2 H 1 3.25 0.01 . 2 . . . . 21 GLY HA2 . 6966 1 162 . 1 1 23 23 GLY HA3 H 1 2.76 0.01 . 2 . . . . 21 GLY HA3 . 6966 1 163 . 1 1 23 23 GLY N N 15 105.7 0.1 . 1 . . . . 21 GLY N . 6966 1 164 . 1 1 24 24 ILE H H 1 8.43 0.01 . 1 . . . . 22 ILE H . 6966 1 165 . 1 1 24 24 ILE HA H 1 4.54 0.01 . 1 . . . . 22 ILE HA . 6966 1 166 . 1 1 24 24 ILE HB H 1 1.82 0.01 . 1 . . . . 22 ILE HB . 6966 1 167 . 1 1 24 24 ILE HG12 H 1 1.20 0.01 . 1 . . . . 22 ILE HG12 . 6966 1 168 . 1 1 24 24 ILE HG13 H 1 1.20 0.01 . 1 . . . . 22 ILE HG13 . 6966 1 169 . 1 1 24 24 ILE HG21 H 1 0.86 0.01 . 1 . . . . 22 ILE HG2 . 6966 1 170 . 1 1 24 24 ILE HG22 H 1 0.86 0.01 . 1 . . . . 22 ILE HG2 . 6966 1 171 . 1 1 24 24 ILE HG23 H 1 0.86 0.01 . 1 . . . . 22 ILE HG2 . 6966 1 172 . 1 1 24 24 ILE HD11 H 1 0.92 0.01 . 1 . . . . 22 ILE HD1 . 6966 1 173 . 1 1 24 24 ILE HD12 H 1 0.92 0.01 . 1 . . . . 22 ILE HD1 . 6966 1 174 . 1 1 24 24 ILE HD13 H 1 0.92 0.01 . 1 . . . . 22 ILE HD1 . 6966 1 175 . 1 1 24 24 ILE N N 15 117.9 0.1 . 1 . . . . 22 ILE N . 6966 1 176 . 1 1 25 25 PRO HA H 1 4.28 0.01 . 1 . . . . 23 PRO HA . 6966 1 177 . 1 1 25 25 PRO HB2 H 1 2.19 0.01 . 2 . . . . 23 PRO HB2 . 6966 1 178 . 1 1 25 25 PRO HB3 H 1 1.86 0.01 . 2 . . . . 23 PRO HB3 . 6966 1 179 . 1 1 25 25 PRO HG2 H 1 2.08 0.01 . 9 . . . . 23 PRO HG2 . 6966 1 180 . 1 1 25 25 PRO HG3 H 1 1.92 0.01 . 9 . . . . 23 PRO HG3 . 6966 1 181 . 1 1 25 25 PRO HD2 H 1 3.70 0.01 . 2 . . . . 23 PRO HD2 . 6966 1 182 . 1 1 25 25 PRO HD3 H 1 3.65 0.01 . 2 . . . . 23 PRO HD3 . 6966 1 183 . 1 1 26 26 GLY H H 1 7.21 0.01 . 1 . . . . 24 GLY H . 6966 1 184 . 1 1 26 26 GLY HA2 H 1 4.06 0.01 . 2 . . . . 24 GLY HA2 . 6966 1 185 . 1 1 26 26 GLY HA3 H 1 3.12 0.01 . 2 . . . . 24 GLY HA3 . 6966 1 186 . 1 1 26 26 GLY N N 15 111.8 0.1 . 1 . . . . 24 GLY N . 6966 1 187 . 1 1 27 27 ALA H H 1 8.31 0.01 . 1 . . . . 25 ALA H . 6966 1 188 . 1 1 27 27 ALA HA H 1 4.56 0.01 . 1 . . . . 25 ALA HA . 6966 1 189 . 1 1 27 27 ALA HB1 H 1 0.65 0.01 . 1 . . . . 25 ALA HB . 6966 1 190 . 1 1 27 27 ALA HB2 H 1 0.65 0.01 . 1 . . . . 25 ALA HB . 6966 1 191 . 1 1 27 27 ALA HB3 H 1 0.65 0.01 . 1 . . . . 25 ALA HB . 6966 1 192 . 1 1 27 27 ALA N N 15 123.3 0.1 . 1 . . . . 25 ALA N . 6966 1 193 . 1 1 28 28 PHE H H 1 8.22 0.01 . 1 . . . . 26 PHE H . 6966 1 194 . 1 1 28 28 PHE HA H 1 5.05 0.01 . 1 . . . . 26 PHE HA . 6966 1 195 . 1 1 28 28 PHE HB2 H 1 1.82 0.01 . 2 . . . . 26 PHE HB2 . 6966 1 196 . 1 1 28 28 PHE HB3 H 1 0.83 0.01 . 2 . . . . 26 PHE HB3 . 6966 1 197 . 1 1 28 28 PHE HD1 H 1 7.50 0.01 . 1 . . . . 26 PHE HD1 . 6966 1 198 . 1 1 28 28 PHE HD2 H 1 7.50 0.01 . 1 . . . . 26 PHE HD2 . 6966 1 199 . 1 1 28 28 PHE HE1 H 1 7.92 0.01 . 1 . . . . 26 PHE HE1 . 6966 1 200 . 1 1 28 28 PHE HE2 H 1 7.92 0.01 . 1 . . . . 26 PHE HE2 . 6966 1 201 . 1 1 28 28 PHE HZ H 1 7.67 0.01 . 1 . . . . 26 PHE HZ . 6966 1 202 . 1 1 28 28 PHE N N 15 116.0 0.1 . 1 . . . . 26 PHE N . 6966 1 203 . 1 1 29 29 PRO HA H 1 3.48 0.01 . 1 . . . . 27 PRO HA . 6966 1 204 . 1 1 29 29 PRO HB2 H 1 0.88 0.01 . 9 . . . . 27 PRO HB2 . 6966 1 205 . 1 1 29 29 PRO HB3 H 1 0.62 0.01 . 9 . . . . 27 PRO HB3 . 6966 1 206 . 1 1 29 29 PRO HG2 H 1 0.83 0.01 . 9 . . . . 27 PRO HG2 . 6966 1 207 . 1 1 29 29 PRO HG3 H 1 0.71 0.01 . 9 . . . . 27 PRO HG3 . 6966 1 208 . 1 1 29 29 PRO HD2 H 1 3.11 0.01 . 2 . . . . 27 PRO HD2 . 6966 1 209 . 1 1 29 29 PRO HD3 H 1 1.97 0.01 . 2 . . . . 27 PRO HD3 . 6966 1 210 . 1 1 30 30 PRO HA H 1 3.30 0.01 . 1 . . . . 28 PRO HA . 6966 1 211 . 1 1 30 30 PRO HB2 H 1 1.84 0.01 . 1 . . . . 28 PRO HB2 . 6966 1 212 . 1 1 30 30 PRO HB3 H 1 1.84 0.01 . 1 . . . . 28 PRO HB3 . 6966 1 213 . 1 1 30 30 PRO HG2 H 1 1.48 0.01 . 1 . . . . 28 PRO HG2 . 6966 1 214 . 1 1 30 30 PRO HG3 H 1 1.48 0.01 . 1 . . . . 28 PRO HG3 . 6966 1 215 . 1 1 30 30 PRO HD2 H 1 2.79 0.01 . 1 . . . . 28 PRO HD2 . 6966 1 216 . 1 1 30 30 PRO HD3 H 1 2.79 0.01 . 1 . . . . 28 PRO HD3 . 6966 1 217 . 1 1 31 31 LEU H H 1 7.45 0.01 . 1 . . . . 29 LEU H . 6966 1 218 . 1 1 31 31 LEU HA H 1 4.11 0.01 . 1 . . . . 29 LEU HA . 6966 1 219 . 1 1 31 31 LEU HB2 H 1 1.09 0.01 . 2 . . . . 29 LEU HB2 . 6966 1 220 . 1 1 31 31 LEU HB3 H 1 1.05 0.01 . 2 . . . . 29 LEU HB3 . 6966 1 221 . 1 1 31 31 LEU HG H 1 -0.25 0.01 . 1 . . . . 29 LEU HG . 6966 1 222 . 1 1 31 31 LEU HD11 H 1 -0.36 0.01 . 2 . . . . 29 LEU HD1 . 6966 1 223 . 1 1 31 31 LEU HD12 H 1 -0.36 0.01 . 2 . . . . 29 LEU HD1 . 6966 1 224 . 1 1 31 31 LEU HD13 H 1 -0.36 0.01 . 2 . . . . 29 LEU HD1 . 6966 1 225 . 1 1 31 31 LEU HD21 H 1 -0.58 0.01 . 2 . . . . 29 LEU HD2 . 6966 1 226 . 1 1 31 31 LEU HD22 H 1 -0.58 0.01 . 2 . . . . 29 LEU HD2 . 6966 1 227 . 1 1 31 31 LEU HD23 H 1 -0.58 0.01 . 2 . . . . 29 LEU HD2 . 6966 1 228 . 1 1 31 31 LEU N N 15 113.7 0.1 . 1 . . . . 29 LEU N . 6966 1 229 . 1 1 32 32 ALA H H 1 7.58 0.01 . 1 . . . . 30 ALA H . 6966 1 230 . 1 1 32 32 ALA HA H 1 4.24 0.01 . 1 . . . . 30 ALA HA . 6966 1 231 . 1 1 32 32 ALA HB1 H 1 0.70 0.01 . 1 . . . . 30 ALA HB . 6966 1 232 . 1 1 32 32 ALA HB2 H 1 0.70 0.01 . 1 . . . . 30 ALA HB . 6966 1 233 . 1 1 32 32 ALA HB3 H 1 0.70 0.01 . 1 . . . . 30 ALA HB . 6966 1 234 . 1 1 32 32 ALA N N 15 124.7 0.1 . 1 . . . . 30 ALA N . 6966 1 235 . 1 1 33 33 GLY H H 1 10.71 0.01 . 1 . . . . 31 GLY H . 6966 1 236 . 1 1 33 33 GLY HA2 H 1 4.15 0.01 . 2 . . . . 31 GLY HA2 . 6966 1 237 . 1 1 33 33 GLY HA3 H 1 3.57 0.01 . 2 . . . . 31 GLY HA3 . 6966 1 238 . 1 1 33 33 GLY N N 15 120.3 0.1 . 1 . . . . 31 GLY N . 6966 1 239 . 1 1 34 34 HIS H H 1 7.92 0.01 . 1 . . . . 32 HIS H . 6966 1 240 . 1 1 34 34 HIS HA H 1 5.14 0.01 . 1 . . . . 32 HIS HA . 6966 1 241 . 1 1 34 34 HIS HB2 H 1 2.90 0.01 . 2 . . . . 32 HIS HB2 . 6966 1 242 . 1 1 34 34 HIS HB3 H 1 2.58 0.01 . 2 . . . . 32 HIS HB3 . 6966 1 243 . 1 1 34 34 HIS HD2 H 1 7.11 0.01 . 1 . . . . 32 HIS HD2 . 6966 1 244 . 1 1 34 34 HIS HE1 H 1 8.48 0.01 . 1 . . . . 32 HIS HE1 . 6966 1 245 . 1 1 34 34 HIS N N 15 119.3 0.1 . 1 . . . . 32 HIS N . 6966 1 246 . 1 1 35 35 VAL H H 1 8.53 0.01 . 1 . . . . 33 VAL H . 6966 1 247 . 1 1 35 35 VAL HA H 1 3.48 0.01 . 1 . . . . 33 VAL HA . 6966 1 248 . 1 1 35 35 VAL HB H 1 2.00 0.01 . 1 . . . . 33 VAL HB . 6966 1 249 . 1 1 35 35 VAL HG11 H 1 1.10 0.01 . 2 . . . . 33 VAL HG1 . 6966 1 250 . 1 1 35 35 VAL HG12 H 1 1.10 0.01 . 2 . . . . 33 VAL HG1 . 6966 1 251 . 1 1 35 35 VAL HG13 H 1 1.10 0.01 . 2 . . . . 33 VAL HG1 . 6966 1 252 . 1 1 35 35 VAL HG21 H 1 0.96 0.01 . 2 . . . . 33 VAL HG2 . 6966 1 253 . 1 1 35 35 VAL HG22 H 1 0.96 0.01 . 2 . . . . 33 VAL HG2 . 6966 1 254 . 1 1 35 35 VAL HG23 H 1 0.96 0.01 . 2 . . . . 33 VAL HG2 . 6966 1 255 . 1 1 35 35 VAL N N 15 125.0 0.1 . 1 . . . . 33 VAL N . 6966 1 256 . 1 1 36 36 ALA H H 1 10.57 0.01 . 1 . . . . 34 ALA H . 6966 1 257 . 1 1 36 36 ALA HA H 1 3.75 0.01 . 1 . . . . 34 ALA HA . 6966 1 258 . 1 1 36 36 ALA HB1 H 1 1.46 0.01 . 1 . . . . 34 ALA HB . 6966 1 259 . 1 1 36 36 ALA HB2 H 1 1.46 0.01 . 1 . . . . 34 ALA HB . 6966 1 260 . 1 1 36 36 ALA HB3 H 1 1.46 0.01 . 1 . . . . 34 ALA HB . 6966 1 261 . 1 1 36 36 ALA N N 15 122.4 0.1 . 1 . . . . 34 ALA N . 6966 1 262 . 1 1 37 37 GLU H H 1 6.97 0.01 . 1 . . . . 35 GLU H . 6966 1 263 . 1 1 37 37 GLU HA H 1 4.06 0.01 . 1 . . . . 35 GLU HA . 6966 1 264 . 1 1 37 37 GLU HB2 H 1 2.50 0.01 . 2 . . . . 35 GLU HB2 . 6966 1 265 . 1 1 37 37 GLU HB3 H 1 2.19 0.01 . 2 . . . . 35 GLU HB3 . 6966 1 266 . 1 1 37 37 GLU HG2 H 1 2.62 0.01 . 2 . . . . 35 GLU HG2 . 6966 1 267 . 1 1 37 37 GLU HG3 H 1 2.41 0.01 . 2 . . . . 35 GLU HG3 . 6966 1 268 . 1 1 37 37 GLU N N 15 114.4 0.1 . 1 . . . . 35 GLU N . 6966 1 269 . 1 1 38 38 ILE H H 1 7.27 0.01 . 1 . . . . 36 ILE H . 6966 1 270 . 1 1 38 38 ILE HA H 1 3.66 0.01 . 1 . . . . 36 ILE HA . 6966 1 271 . 1 1 38 38 ILE HB H 1 2.00 0.01 . 1 . . . . 36 ILE HB . 6966 1 272 . 1 1 38 38 ILE HG12 H 1 1.50 0.01 . 1 . . . . 36 ILE HG12 . 6966 1 273 . 1 1 38 38 ILE HG13 H 1 1.50 0.01 . 1 . . . . 36 ILE HG13 . 6966 1 274 . 1 1 38 38 ILE HG21 H 1 1.19 0.01 . 1 . . . . 36 ILE HG2 . 6966 1 275 . 1 1 38 38 ILE HG22 H 1 1.19 0.01 . 1 . . . . 36 ILE HG2 . 6966 1 276 . 1 1 38 38 ILE HG23 H 1 1.19 0.01 . 1 . . . . 36 ILE HG2 . 6966 1 277 . 1 1 38 38 ILE HD11 H 1 0.88 0.01 . 1 . . . . 36 ILE HD1 . 6966 1 278 . 1 1 38 38 ILE HD12 H 1 0.88 0.01 . 1 . . . . 36 ILE HD1 . 6966 1 279 . 1 1 38 38 ILE HD13 H 1 0.88 0.01 . 1 . . . . 36 ILE HD1 . 6966 1 280 . 1 1 38 38 ILE N N 15 118.4 0.1 . 1 . . . . 36 ILE N . 6966 1 281 . 1 1 39 39 LEU H H 1 8.57 0.01 . 1 . . . . 37 LEU H . 6966 1 282 . 1 1 39 39 LEU HA H 1 4.11 0.01 . 1 . . . . 37 LEU HA . 6966 1 283 . 1 1 39 39 LEU HB2 H 1 1.64 0.01 . 1 . . . . 37 LEU HB2 . 6966 1 284 . 1 1 39 39 LEU HB3 H 1 1.64 0.01 . 1 . . . . 37 LEU HB3 . 6966 1 285 . 1 1 39 39 LEU HG H 1 1.92 0.01 . 1 . . . . 37 LEU HG . 6966 1 286 . 1 1 39 39 LEU HD11 H 1 1.13 0.01 . 2 . . . . 37 LEU HD1 . 6966 1 287 . 1 1 39 39 LEU HD12 H 1 1.13 0.01 . 2 . . . . 37 LEU HD1 . 6966 1 288 . 1 1 39 39 LEU HD13 H 1 1.13 0.01 . 2 . . . . 37 LEU HD1 . 6966 1 289 . 1 1 39 39 LEU HD21 H 1 0.77 0.01 . 2 . . . . 37 LEU HD2 . 6966 1 290 . 1 1 39 39 LEU HD22 H 1 0.77 0.01 . 2 . . . . 37 LEU HD2 . 6966 1 291 . 1 1 39 39 LEU HD23 H 1 0.77 0.01 . 2 . . . . 37 LEU HD2 . 6966 1 292 . 1 1 39 39 LEU N N 15 116.0 0.1 . 1 . . . . 37 LEU N . 6966 1 293 . 1 1 40 40 ALA H H 1 7.40 0.01 . 1 . . . . 38 ALA H . 6966 1 294 . 1 1 40 40 ALA HA H 1 4.33 0.01 . 1 . . . . 38 ALA HA . 6966 1 295 . 1 1 40 40 ALA HB1 H 1 1.59 0.01 . 1 . . . . 38 ALA HB . 6966 1 296 . 1 1 40 40 ALA HB2 H 1 1.59 0.01 . 1 . . . . 38 ALA HB . 6966 1 297 . 1 1 40 40 ALA HB3 H 1 1.59 0.01 . 1 . . . . 38 ALA HB . 6966 1 298 . 1 1 40 40 ALA N N 15 118.2 0.1 . 1 . . . . 38 ALA N . 6966 1 299 . 1 1 41 41 LYS H H 1 7.70 0.01 . 1 . . . . 39 LYS H . 6966 1 300 . 1 1 41 41 LYS HA H 1 4.64 0.01 . 1 . . . . 39 LYS HA . 6966 1 301 . 1 1 41 41 LYS HB2 H 1 2.13 0.01 . 2 . . . . 39 LYS HB2 . 6966 1 302 . 1 1 41 41 LYS HB3 H 1 1.91 0.01 . 2 . . . . 39 LYS HB3 . 6966 1 303 . 1 1 41 41 LYS HG2 H 1 1.50 0.01 . 1 . . . . 39 LYS HG2 . 6966 1 304 . 1 1 41 41 LYS HG3 H 1 1.50 0.01 . 1 . . . . 39 LYS HG3 . 6966 1 305 . 1 1 41 41 LYS HD2 H 1 1.80 0.01 . 1 . . . . 39 LYS HD2 . 6966 1 306 . 1 1 41 41 LYS HD3 H 1 1.80 0.01 . 1 . . . . 39 LYS HD3 . 6966 1 307 . 1 1 41 41 LYS HE2 H 1 3.03 0.01 . 1 . . . . 39 LYS HE2 . 6966 1 308 . 1 1 41 41 LYS HE3 H 1 3.03 0.01 . 1 . . . . 39 LYS HE3 . 6966 1 309 . 1 1 41 41 LYS N N 15 117.2 0.1 . 1 . . . . 39 LYS N . 6966 1 310 . 1 1 42 42 GLU H H 1 9.04 0.01 . 1 . . . . 40 GLU H . 6966 1 311 . 1 1 42 42 GLU HA H 1 4.29 0.01 . 1 . . . . 40 GLU HA . 6966 1 312 . 1 1 42 42 GLU HB2 H 1 2.09 0.01 . 1 . . . . 40 GLU HB2 . 6966 1 313 . 1 1 42 42 GLU HB3 H 1 2.09 0.01 . 1 . . . . 40 GLU HB3 . 6966 1 314 . 1 1 42 42 GLU HG2 H 1 2.40 0.01 . 1 . . . . 40 GLU HG2 . 6966 1 315 . 1 1 42 42 GLU HG3 H 1 2.40 0.01 . 1 . . . . 40 GLU HG3 . 6966 1 316 . 1 1 42 42 GLU N N 15 126.8 0.1 . 1 . . . . 40 GLU N . 6966 1 317 . 1 1 43 43 GLY H H 1 9.07 0.01 . 1 . . . . 41 GLY H . 6966 1 318 . 1 1 43 43 GLY HA2 H 1 4.42 0.01 . 2 . . . . 41 GLY HA2 . 6966 1 319 . 1 1 43 43 GLY HA3 H 1 4.15 0.01 . 2 . . . . 41 GLY HA3 . 6966 1 320 . 1 1 43 43 GLY N N 15 115.3 0.1 . 1 . . . . 41 GLY N . 6966 1 321 . 1 1 44 44 GLY H H 1 8.96 0.01 . 1 . . . . 42 GLY H . 6966 1 322 . 1 1 44 44 GLY HA2 H 1 4.60 0.01 . 2 . . . . 42 GLY HA2 . 6966 1 323 . 1 1 44 44 GLY HA3 H 1 3.79 0.01 . 2 . . . . 42 GLY HA3 . 6966 1 324 . 1 1 44 44 GLY N N 15 113.0 0.1 . 1 . . . . 42 GLY N . 6966 1 325 . 1 1 45 45 ARG H H 1 8.57 0.01 . 1 . . . . 43 ARG H . 6966 1 326 . 1 1 45 45 ARG HA H 1 4.20 0.01 . 1 . . . . 43 ARG HA . 6966 1 327 . 1 1 45 45 ARG HB2 H 1 1.71 0.01 . 1 . . . . 43 ARG HB2 . 6966 1 328 . 1 1 45 45 ARG HB3 H 1 1.71 0.01 . 1 . . . . 43 ARG HB3 . 6966 1 329 . 1 1 45 45 ARG HG2 H 1 1.98 0.01 . 2 . . . . 43 ARG HG2 . 6966 1 330 . 1 1 45 45 ARG HG3 H 1 1.50 0.01 . 2 . . . . 43 ARG HG3 . 6966 1 331 . 1 1 45 45 ARG HD2 H 1 3.21 0.01 . 2 . . . . 43 ARG HD2 . 6966 1 332 . 1 1 45 45 ARG HD3 H 1 3.12 0.01 . 2 . . . . 43 ARG HD3 . 6966 1 333 . 1 1 45 45 ARG HE H 1 8.82 0.01 . 1 . . . . 43 ARG HE . 6966 1 334 . 1 1 45 45 ARG N N 15 120.7 0.1 . 1 . . . . 43 ARG N . 6966 1 335 . 1 1 45 45 ARG NE N 15 83.4 0.1 . 1 . . . . 43 ARG NE . 6966 1 336 . 1 1 46 46 GLU H H 1 8.11 0.01 . 1 . . . . 44 GLU H . 6966 1 337 . 1 1 46 46 GLU HA H 1 3.93 0.01 . 1 . . . . 44 GLU HA . 6966 1 338 . 1 1 46 46 GLU HB2 H 1 2.26 0.01 . 2 . . . . 44 GLU HB2 . 6966 1 339 . 1 1 46 46 GLU HB3 H 1 1.95 0.01 . 2 . . . . 44 GLU HB3 . 6966 1 340 . 1 1 46 46 GLU HG2 H 1 2.58 0.01 . 2 . . . . 44 GLU HG2 . 6966 1 341 . 1 1 46 46 GLU HG3 H 1 2.38 0.01 . 2 . . . . 44 GLU HG3 . 6966 1 342 . 1 1 46 46 GLU N N 15 116.5 0.1 . 1 . . . . 44 GLU N . 6966 1 343 . 1 1 47 47 TYR H H 1 8.14 0.01 . 1 . . . . 45 TYR H . 6966 1 344 . 1 1 47 47 TYR HA H 1 4.11 0.01 . 1 . . . . 45 TYR HA . 6966 1 345 . 1 1 47 47 TYR HB2 H 1 3.30 0.01 . 1 . . . . 45 TYR HB2 . 6966 1 346 . 1 1 47 47 TYR HB3 H 1 3.30 0.01 . 1 . . . . 45 TYR HB3 . 6966 1 347 . 1 1 47 47 TYR HD1 H 1 6.93 0.01 . 1 . . . . 45 TYR HD1 . 6966 1 348 . 1 1 47 47 TYR HD2 H 1 6.93 0.01 . 1 . . . . 45 TYR HD2 . 6966 1 349 . 1 1 47 47 TYR HE1 H 1 6.79 0.01 . 1 . . . . 45 TYR HE1 . 6966 1 350 . 1 1 47 47 TYR HE2 H 1 6.79 0.01 . 1 . . . . 45 TYR HE2 . 6966 1 351 . 1 1 47 47 TYR N N 15 118.9 0.1 . 1 . . . . 45 TYR N . 6966 1 352 . 1 1 48 48 LEU H H 1 7.84 0.01 . 1 . . . . 46 LEU H . 6966 1 353 . 1 1 48 48 LEU HA H 1 3.70 0.01 . 1 . . . . 46 LEU HA . 6966 1 354 . 1 1 48 48 LEU HB2 H 1 2.27 0.01 . 1 . . . . 46 LEU HB2 . 6966 1 355 . 1 1 48 48 LEU HB3 H 1 2.27 0.01 . 1 . . . . 46 LEU HB3 . 6966 1 356 . 1 1 48 48 LEU HG H 1 1.50 0.01 . 1 . . . . 46 LEU HG . 6966 1 357 . 1 1 48 48 LEU HD11 H 1 1.23 0.01 . 1 . . . . 46 LEU HD1 . 6966 1 358 . 1 1 48 48 LEU HD12 H 1 1.23 0.01 . 1 . . . . 46 LEU HD1 . 6966 1 359 . 1 1 48 48 LEU HD13 H 1 1.23 0.01 . 1 . . . . 46 LEU HD1 . 6966 1 360 . 1 1 48 48 LEU HD21 H 1 1.23 0.01 . 1 . . . . 46 LEU HD2 . 6966 1 361 . 1 1 48 48 LEU HD22 H 1 1.23 0.01 . 1 . . . . 46 LEU HD2 . 6966 1 362 . 1 1 48 48 LEU HD23 H 1 1.23 0.01 . 1 . . . . 46 LEU HD2 . 6966 1 363 . 1 1 48 48 LEU N N 15 116.5 0.1 . 1 . . . . 46 LEU N . 6966 1 364 . 1 1 49 49 ILE H H 1 7.09 0.01 . 1 . . . . 47 ILE H . 6966 1 365 . 1 1 49 49 ILE HA H 1 3.30 0.01 . 1 . . . . 47 ILE HA . 6966 1 366 . 1 1 49 49 ILE HB H 1 2.13 0.01 . 1 . . . . 47 ILE HB . 6966 1 367 . 1 1 49 49 ILE HG12 H 1 0.56 0.01 . 1 . . . . 47 ILE HG12 . 6966 1 368 . 1 1 49 49 ILE HG13 H 1 0.56 0.01 . 1 . . . . 47 ILE HG13 . 6966 1 369 . 1 1 49 49 ILE HG21 H 1 0.92 0.01 . 1 . . . . 47 ILE HG2 . 6966 1 370 . 1 1 49 49 ILE HG22 H 1 0.92 0.01 . 1 . . . . 47 ILE HG2 . 6966 1 371 . 1 1 49 49 ILE HG23 H 1 0.92 0.01 . 1 . . . . 47 ILE HG2 . 6966 1 372 . 1 1 49 49 ILE HD11 H 1 1.00 0.01 . 1 . . . . 47 ILE HD1 . 6966 1 373 . 1 1 49 49 ILE HD12 H 1 1.00 0.01 . 1 . . . . 47 ILE HD1 . 6966 1 374 . 1 1 49 49 ILE HD13 H 1 1.00 0.01 . 1 . . . . 47 ILE HD1 . 6966 1 375 . 1 1 49 49 ILE N N 15 115.3 0.1 . 1 . . . . 47 ILE N . 6966 1 376 . 1 1 50 50 LEU H H 1 8.40 0.01 . 1 . . . . 48 LEU H . 6966 1 377 . 1 1 50 50 LEU HA H 1 3.88 0.01 . 1 . . . . 48 LEU HA . 6966 1 378 . 1 1 50 50 LEU HB2 H 1 2.36 0.01 . 1 . . . . 48 LEU HB2 . 6966 1 379 . 1 1 50 50 LEU HB3 H 1 2.36 0.01 . 1 . . . . 48 LEU HB3 . 6966 1 380 . 1 1 50 50 LEU HG H 1 1.37 0.01 . 1 . . . . 48 LEU HG . 6966 1 381 . 1 1 50 50 LEU HD11 H 1 1.10 0.01 . 2 . . . . 48 LEU HD1 . 6966 1 382 . 1 1 50 50 LEU HD12 H 1 1.10 0.01 . 2 . . . . 48 LEU HD1 . 6966 1 383 . 1 1 50 50 LEU HD13 H 1 1.10 0.01 . 2 . . . . 48 LEU HD1 . 6966 1 384 . 1 1 50 50 LEU HD21 H 1 1.00 0.01 . 2 . . . . 48 LEU HD2 . 6966 1 385 . 1 1 50 50 LEU HD22 H 1 1.00 0.01 . 2 . . . . 48 LEU HD2 . 6966 1 386 . 1 1 50 50 LEU HD23 H 1 1.00 0.01 . 2 . . . . 48 LEU HD2 . 6966 1 387 . 1 1 50 50 LEU N N 15 118.6 0.1 . 1 . . . . 48 LEU N . 6966 1 388 . 1 1 51 51 VAL H H 1 7.99 0.01 . 1 . . . . 49 VAL H . 6966 1 389 . 1 1 51 51 VAL HA H 1 2.90 0.01 . 1 . . . . 49 VAL HA . 6966 1 390 . 1 1 51 51 VAL HB H 1 1.55 0.01 . 1 . . . . 49 VAL HB . 6966 1 391 . 1 1 51 51 VAL HG11 H 1 0.42 0.01 . 2 . . . . 49 VAL HG1 . 6966 1 392 . 1 1 51 51 VAL HG12 H 1 0.42 0.01 . 2 . . . . 49 VAL HG1 . 6966 1 393 . 1 1 51 51 VAL HG13 H 1 0.42 0.01 . 2 . . . . 49 VAL HG1 . 6966 1 394 . 1 1 51 51 VAL HG21 H 1 -0.68 0.01 . 2 . . . . 49 VAL HG2 . 6966 1 395 . 1 1 51 51 VAL HG22 H 1 -0.68 0.01 . 2 . . . . 49 VAL HG2 . 6966 1 396 . 1 1 51 51 VAL HG23 H 1 -0.68 0.01 . 2 . . . . 49 VAL HG2 . 6966 1 397 . 1 1 51 51 VAL N N 15 118.4 0.1 . 1 . . . . 49 VAL N . 6966 1 398 . 1 1 52 52 LEU H H 1 6.61 0.01 . 1 . . . . 50 LEU H . 6966 1 399 . 1 1 52 52 LEU HA H 1 3.21 0.01 . 1 . . . . 50 LEU HA . 6966 1 400 . 1 1 52 52 LEU HB2 H 1 1.64 0.01 . 2 . . . . 50 LEU HB2 . 6966 1 401 . 1 1 52 52 LEU HB3 H 1 1.05 0.01 . 2 . . . . 50 LEU HB3 . 6966 1 402 . 1 1 52 52 LEU HG H 1 1.52 0.01 . 1 . . . . 50 LEU HG . 6966 1 403 . 1 1 52 52 LEU HD11 H 1 0.69 0.01 . 2 . . . . 50 LEU HD1 . 6966 1 404 . 1 1 52 52 LEU HD12 H 1 0.69 0.01 . 2 . . . . 50 LEU HD1 . 6966 1 405 . 1 1 52 52 LEU HD13 H 1 0.69 0.01 . 2 . . . . 50 LEU HD1 . 6966 1 406 . 1 1 52 52 LEU HD21 H 1 0.57 0.01 . 2 . . . . 50 LEU HD2 . 6966 1 407 . 1 1 52 52 LEU HD22 H 1 0.57 0.01 . 2 . . . . 50 LEU HD2 . 6966 1 408 . 1 1 52 52 LEU HD23 H 1 0.57 0.01 . 2 . . . . 50 LEU HD2 . 6966 1 409 . 1 1 52 52 LEU N N 15 117.7 0.1 . 1 . . . . 50 LEU N . 6966 1 410 . 1 1 53 53 LEU H H 1 8.17 0.01 . 1 . . . . 51 LEU H . 6966 1 411 . 1 1 53 53 LEU HA H 1 3.52 0.01 . 1 . . . . 51 LEU HA . 6966 1 412 . 1 1 53 53 LEU HB2 H 1 0.96 0.01 . 2 . . . . 51 LEU HB2 . 6966 1 413 . 1 1 53 53 LEU HB3 H 1 -0.33 0.01 . 2 . . . . 51 LEU HB3 . 6966 1 414 . 1 1 53 53 LEU HG H 1 1.40 0.01 . 1 . . . . 51 LEU HG . 6966 1 415 . 1 1 53 53 LEU HD11 H 1 0.50 0.01 . 2 . . . . 51 LEU HD1 . 6966 1 416 . 1 1 53 53 LEU HD12 H 1 0.50 0.01 . 2 . . . . 51 LEU HD1 . 6966 1 417 . 1 1 53 53 LEU HD13 H 1 0.50 0.01 . 2 . . . . 51 LEU HD1 . 6966 1 418 . 1 1 53 53 LEU HD21 H 1 0.38 0.01 . 2 . . . . 51 LEU HD2 . 6966 1 419 . 1 1 53 53 LEU HD22 H 1 0.38 0.01 . 2 . . . . 51 LEU HD2 . 6966 1 420 . 1 1 53 53 LEU HD23 H 1 0.38 0.01 . 2 . . . . 51 LEU HD2 . 6966 1 421 . 1 1 53 53 LEU N N 15 115.8 0.1 . 1 . . . . 51 LEU N . 6966 1 422 . 1 1 54 54 TYR H H 1 8.46 0.01 . 1 . . . . 52 TYR H . 6966 1 423 . 1 1 54 54 TYR HA H 1 4.74 0.01 . 1 . . . . 52 TYR HA . 6966 1 424 . 1 1 54 54 TYR HB2 H 1 2.85 0.01 . 2 . . . . 52 TYR HB2 . 6966 1 425 . 1 1 54 54 TYR HB3 H 1 2.67 0.01 . 2 . . . . 52 TYR HB3 . 6966 1 426 . 1 1 54 54 TYR HD1 H 1 7.16 0.01 . 1 . . . . 52 TYR HD1 . 6966 1 427 . 1 1 54 54 TYR HD2 H 1 7.16 0.01 . 1 . . . . 52 TYR HD2 . 6966 1 428 . 1 1 54 54 TYR HE1 H 1 6.76 0.01 . 1 . . . . 52 TYR HE1 . 6966 1 429 . 1 1 54 54 TYR HE2 H 1 6.76 0.01 . 1 . . . . 52 TYR HE2 . 6966 1 430 . 1 1 54 54 TYR N N 15 117.5 0.1 . 1 . . . . 52 TYR N . 6966 1 431 . 1 1 55 55 GLY H H 1 7.99 0.01 . 1 . . . . 53 GLY H . 6966 1 432 . 1 1 55 55 GLY HA2 H 1 3.48 0.01 . 2 . . . . 53 GLY HA2 . 6966 1 433 . 1 1 55 55 GLY HA3 H 1 2.36 0.01 . 2 . . . . 53 GLY HA3 . 6966 1 434 . 1 1 55 55 GLY N N 15 112.5 0.1 . 1 . . . . 53 GLY N . 6966 1 435 . 1 1 56 56 LEU H H 1 7.23 0.01 . 1 . . . . 54 LEU H . 6966 1 436 . 1 1 56 56 LEU HA H 1 4.42 0.01 . 1 . . . . 54 LEU HA . 6966 1 437 . 1 1 56 56 LEU HB2 H 1 0.70 0.01 . 1 . . . . 54 LEU HB2 . 6966 1 438 . 1 1 56 56 LEU HB3 H 1 0.70 0.01 . 1 . . . . 54 LEU HB3 . 6966 1 439 . 1 1 56 56 LEU HG H 1 1.28 0.01 . 1 . . . . 54 LEU HG . 6966 1 440 . 1 1 56 56 LEU HD11 H 1 1.53 0.01 . 2 . . . . 54 LEU HD1 . 6966 1 441 . 1 1 56 56 LEU HD12 H 1 1.53 0.01 . 2 . . . . 54 LEU HD1 . 6966 1 442 . 1 1 56 56 LEU HD13 H 1 1.53 0.01 . 2 . . . . 54 LEU HD1 . 6966 1 443 . 1 1 56 56 LEU HD21 H 1 1.12 0.01 . 2 . . . . 54 LEU HD2 . 6966 1 444 . 1 1 56 56 LEU HD22 H 1 1.12 0.01 . 2 . . . . 54 LEU HD2 . 6966 1 445 . 1 1 56 56 LEU HD23 H 1 1.12 0.01 . 2 . . . . 54 LEU HD2 . 6966 1 446 . 1 1 56 56 LEU N N 15 110.9 0.1 . 1 . . . . 54 LEU N . 6966 1 447 . 1 1 57 57 GLN H H 1 6.85 0.01 . 1 . . . . 55 GLN H . 6966 1 448 . 1 1 57 57 GLN HA H 1 4.96 0.01 . 1 . . . . 55 GLN HA . 6966 1 449 . 1 1 57 57 GLN HB2 H 1 2.13 0.01 . 2 . . . . 55 GLN HB2 . 6966 1 450 . 1 1 57 57 GLN HB3 H 1 1.68 0.01 . 2 . . . . 55 GLN HB3 . 6966 1 451 . 1 1 57 57 GLN HG2 H 1 2.22 0.01 . 1 . . . . 55 GLN HG2 . 6966 1 452 . 1 1 57 57 GLN HG3 H 1 2.22 0.01 . 1 . . . . 55 GLN HG3 . 6966 1 453 . 1 1 57 57 GLN HE21 H 1 7.61 0.01 . 2 . . . . 55 GLN HE21 . 6966 1 454 . 1 1 57 57 GLN HE22 H 1 6.87 0.01 . 2 . . . . 55 GLN HE22 . 6966 1 455 . 1 1 57 57 GLN N N 15 121.0 0.1 . 1 . . . . 55 GLN N . 6966 1 456 . 1 1 57 57 GLN NE2 N 15 111.8 0.1 . 1 . . . . 55 GLN NE2 . 6966 1 457 . 1 1 58 58 GLY H H 1 8.40 0.01 . 1 . . . . 56 GLY H . 6966 1 458 . 1 1 58 58 GLY HA2 H 1 3.88 0.01 . 1 . . . . 56 GLY HA2 . 6966 1 459 . 1 1 58 58 GLY HA3 H 1 3.88 0.01 . 1 . . . . 56 GLY HA3 . 6966 1 460 . 1 1 58 58 GLY N N 15 107.8 0.1 . 1 . . . . 56 GLY N . 6966 1 461 . 1 1 59 59 GLN H H 1 8.54 0.01 . 1 . . . . 57 GLN H . 6966 1 462 . 1 1 59 59 GLN HA H 1 5.32 0.01 . 1 . . . . 57 GLN HA . 6966 1 463 . 1 1 59 59 GLN HB2 H 1 2.15 0.01 . 2 . . . . 57 GLN HB2 . 6966 1 464 . 1 1 59 59 GLN HB3 H 1 2.04 0.01 . 2 . . . . 57 GLN HB3 . 6966 1 465 . 1 1 59 59 GLN HG2 H 1 2.36 0.01 . 1 . . . . 57 GLN HG2 . 6966 1 466 . 1 1 59 59 GLN HG3 H 1 2.36 0.01 . 1 . . . . 57 GLN HG3 . 6966 1 467 . 1 1 59 59 GLN HE21 H 1 7.66 0.01 . 1 . . . . 57 GLN HE21 . 6966 1 468 . 1 1 59 59 GLN HE22 H 1 7.07 0.01 . 1 . . . . 57 GLN HE22 . 6966 1 469 . 1 1 59 59 GLN N N 15 120.3 0.1 . 1 . . . . 57 GLN N . 6966 1 470 . 1 1 59 59 GLN NE2 N 15 112.8 0.1 . 1 . . . . 57 GLN NE2 . 6966 1 471 . 1 1 60 60 ILE H H 1 9.16 0.01 . 1 . . . . 58 ILE H . 6966 1 472 . 1 1 60 60 ILE HA H 1 4.96 0.01 . 1 . . . . 58 ILE HA . 6966 1 473 . 1 1 60 60 ILE HB H 1 1.89 0.01 . 1 . . . . 58 ILE HB . 6966 1 474 . 1 1 60 60 ILE HG12 H 1 1.50 0.01 . 2 . . . . 58 ILE HG12 . 6966 1 475 . 1 1 60 60 ILE HG13 H 1 1.34 0.01 . 2 . . . . 58 ILE HG13 . 6966 1 476 . 1 1 60 60 ILE HG21 H 1 0.99 0.01 . 1 . . . . 58 ILE HG2 . 6966 1 477 . 1 1 60 60 ILE HG22 H 1 0.99 0.01 . 1 . . . . 58 ILE HG2 . 6966 1 478 . 1 1 60 60 ILE HG23 H 1 0.99 0.01 . 1 . . . . 58 ILE HG2 . 6966 1 479 . 1 1 60 60 ILE HD11 H 1 1.11 0.01 . 1 . . . . 58 ILE HD1 . 6966 1 480 . 1 1 60 60 ILE HD12 H 1 1.11 0.01 . 1 . . . . 58 ILE HD1 . 6966 1 481 . 1 1 60 60 ILE HD13 H 1 1.11 0.01 . 1 . . . . 58 ILE HD1 . 6966 1 482 . 1 1 60 60 ILE N N 15 120.7 0.1 . 1 . . . . 58 ILE N . 6966 1 483 . 1 1 61 61 GLU H H 1 9.32 0.01 . 1 . . . . 59 GLU H . 6966 1 484 . 1 1 61 61 GLU HA H 1 5.54 0.01 . 1 . . . . 59 GLU HA . 6966 1 485 . 1 1 61 61 GLU HB2 H 1 1.95 0.01 . 2 . . . . 59 GLU HB2 . 6966 1 486 . 1 1 61 61 GLU HB3 H 1 1.80 0.01 . 2 . . . . 59 GLU HB3 . 6966 1 487 . 1 1 61 61 GLU HG2 H 1 2.05 0.01 . 1 . . . . 59 GLU HG2 . 6966 1 488 . 1 1 61 61 GLU HG3 H 1 2.05 0.01 . 1 . . . . 59 GLU HG3 . 6966 1 489 . 1 1 61 61 GLU N N 15 122.4 0.1 . 1 . . . . 59 GLU N . 6966 1 490 . 1 1 62 62 VAL H H 1 9.16 0.01 . 1 . . . . 60 VAL H . 6966 1 491 . 1 1 62 62 VAL HA H 1 4.11 0.01 . 1 . . . . 60 VAL HA . 6966 1 492 . 1 1 62 62 VAL HB H 1 1.83 0.01 . 1 . . . . 60 VAL HB . 6966 1 493 . 1 1 62 62 VAL HG11 H 1 0.56 0.01 . 2 . . . . 60 VAL HG1 . 6966 1 494 . 1 1 62 62 VAL HG12 H 1 0.56 0.01 . 2 . . . . 60 VAL HG1 . 6966 1 495 . 1 1 62 62 VAL HG13 H 1 0.56 0.01 . 2 . . . . 60 VAL HG1 . 6966 1 496 . 1 1 62 62 VAL HG21 H 1 0.04 0.01 . 2 . . . . 60 VAL HG2 . 6966 1 497 . 1 1 62 62 VAL HG22 H 1 0.04 0.01 . 2 . . . . 60 VAL HG2 . 6966 1 498 . 1 1 62 62 VAL HG23 H 1 0.04 0.01 . 2 . . . . 60 VAL HG2 . 6966 1 499 . 1 1 62 62 VAL N N 15 123.3 0.1 . 1 . . . . 60 VAL N . 6966 1 500 . 1 1 63 63 LYS H H 1 10.26 0.01 . 1 . . . . 61 LYS H . 6966 1 501 . 1 1 63 63 LYS HA H 1 3.97 0.01 . 1 . . . . 61 LYS HA . 6966 1 502 . 1 1 63 63 LYS HB2 H 1 1.68 0.01 . 1 . . . . 61 LYS HB2 . 6966 1 503 . 1 1 63 63 LYS HB3 H 1 1.68 0.01 . 1 . . . . 61 LYS HB3 . 6966 1 504 . 1 1 63 63 LYS HG2 H 1 1.41 0.01 . 1 . . . . 61 LYS HG2 . 6966 1 505 . 1 1 63 63 LYS HG3 H 1 1.41 0.01 . 1 . . . . 61 LYS HG3 . 6966 1 506 . 1 1 63 63 LYS HD2 H 1 2.04 0.01 . 1 . . . . 61 LYS HD2 . 6966 1 507 . 1 1 63 63 LYS HD3 H 1 2.04 0.01 . 1 . . . . 61 LYS HD3 . 6966 1 508 . 1 1 63 63 LYS HE2 H 1 2.89 0.01 . 1 . . . . 61 LYS HE2 . 6966 1 509 . 1 1 63 63 LYS HE3 H 1 2.89 0.01 . 1 . . . . 61 LYS HE3 . 6966 1 510 . 1 1 63 63 LYS N N 15 131.3 0.1 . 1 . . . . 61 LYS N . 6966 1 511 . 1 1 64 64 GLY H H 1 8.78 0.01 . 1 . . . . 62 GLY H . 6966 1 512 . 1 1 64 64 GLY HA2 H 1 4.11 0.01 . 2 . . . . 62 GLY HA2 . 6966 1 513 . 1 1 64 64 GLY HA3 H 1 3.70 0.01 . 2 . . . . 62 GLY HA3 . 6966 1 514 . 1 1 64 64 GLY N N 15 103.6 0.1 . 1 . . . . 62 GLY N . 6966 1 515 . 1 1 65 65 MET H H 1 7.82 0.01 . 1 . . . . 63 MET H . 6966 1 516 . 1 1 65 65 MET HA H 1 4.74 0.01 . 1 . . . . 63 MET HA . 6966 1 517 . 1 1 65 65 MET HB2 H 1 2.43 0.01 . 2 . . . . 63 MET HB2 . 6966 1 518 . 1 1 65 65 MET HB3 H 1 2.04 0.01 . 2 . . . . 63 MET HB3 . 6966 1 519 . 1 1 65 65 MET HG2 H 1 2.36 0.01 . 2 . . . . 63 MET HG2 . 6966 1 520 . 1 1 65 65 MET HG3 H 1 1.86 0.01 . 2 . . . . 63 MET HG3 . 6966 1 521 . 1 1 65 65 MET HE1 H 1 2.01 0.01 . 9 . . . . 63 MET HE . 6966 1 522 . 1 1 65 65 MET HE2 H 1 2.01 0.01 . 9 . . . . 63 MET HE . 6966 1 523 . 1 1 65 65 MET HE3 H 1 2.01 0.01 . 9 . . . . 63 MET HE . 6966 1 524 . 1 1 65 65 MET N N 15 119.8 0.1 . 1 . . . . 63 MET N . 6966 1 525 . 1 1 66 66 LYS H H 1 8.23 0.01 . 1 . . . . 64 LYS H . 6966 1 526 . 1 1 66 66 LYS HA H 1 5.01 0.01 . 1 . . . . 64 LYS HA . 6966 1 527 . 1 1 66 66 LYS HB2 H 1 1.68 0.01 . 1 . . . . 64 LYS HB2 . 6966 1 528 . 1 1 66 66 LYS HB3 H 1 1.68 0.01 . 1 . . . . 64 LYS HB3 . 6966 1 529 . 1 1 66 66 LYS HG2 H 1 1.46 0.01 . 2 . . . . 64 LYS HG2 . 6966 1 530 . 1 1 66 66 LYS HG3 H 1 1.37 0.01 . 2 . . . . 64 LYS HG3 . 6966 1 531 . 1 1 66 66 LYS HD2 H 1 1.55 0.01 . 1 . . . . 64 LYS HD2 . 6966 1 532 . 1 1 66 66 LYS HD3 H 1 1.55 0.01 . 1 . . . . 64 LYS HD3 . 6966 1 533 . 1 1 66 66 LYS HE2 H 1 2.94 0.01 . 1 . . . . 64 LYS HE2 . 6966 1 534 . 1 1 66 66 LYS HE3 H 1 2.94 0.01 . 1 . . . . 64 LYS HE3 . 6966 1 535 . 1 1 66 66 LYS N N 15 121.4 0.1 . 1 . . . . 64 LYS N . 6966 1 536 . 1 1 67 67 TYR H H 1 9.28 0.01 . 1 . . . . 65 TYR H . 6966 1 537 . 1 1 67 67 TYR HA H 1 4.38 0.01 . 1 . . . . 65 TYR HA . 6966 1 538 . 1 1 67 67 TYR HB2 H 1 3.21 0.01 . 2 . . . . 65 TYR HB2 . 6966 1 539 . 1 1 67 67 TYR HB3 H 1 2.94 0.01 . 2 . . . . 65 TYR HB3 . 6966 1 540 . 1 1 67 67 TYR HD1 H 1 6.85 0.01 . 1 . . . . 65 TYR HD1 . 6966 1 541 . 1 1 67 67 TYR HD2 H 1 6.85 0.01 . 1 . . . . 65 TYR HD2 . 6966 1 542 . 1 1 67 67 TYR HE1 H 1 6.62 0.01 . 1 . . . . 65 TYR HE1 . 6966 1 543 . 1 1 67 67 TYR HE2 H 1 6.62 0.01 . 1 . . . . 65 TYR HE2 . 6966 1 544 . 1 1 67 67 TYR N N 15 120.7 0.1 . 1 . . . . 65 TYR N . 6966 1 545 . 1 1 68 68 ASN H H 1 9.08 0.01 . 1 . . . . 66 ASN H . 6966 1 546 . 1 1 68 68 ASN HA H 1 5.27 0.01 . 1 . . . . 66 ASN HA . 6966 1 547 . 1 1 68 68 ASN HB2 H 1 3.03 0.01 . 2 . . . . 66 ASN HB2 . 6966 1 548 . 1 1 68 68 ASN HB3 H 1 2.72 0.01 . 2 . . . . 66 ASN HB3 . 6966 1 549 . 1 1 68 68 ASN HD21 H 1 7.69 0.01 . 2 . . . . 66 ASN HD21 . 6966 1 550 . 1 1 68 68 ASN HD22 H 1 6.80 0.01 . 2 . . . . 66 ASN HD22 . 6966 1 551 . 1 1 68 68 ASN N N 15 119.6 0.1 . 1 . . . . 66 ASN N . 6966 1 552 . 1 1 68 68 ASN ND2 N 15 109.9 0.1 . 1 . . . . 66 ASN ND2 . 6966 1 553 . 1 1 69 69 GLY H H 1 8.17 0.01 . 1 . . . . 67 GLY H . 6966 1 554 . 1 1 69 69 GLY HA2 H 1 5.05 0.01 . 2 . . . . 67 GLY HA2 . 6966 1 555 . 1 1 69 69 GLY HA3 H 1 4.38 0.01 . 2 . . . . 67 GLY HA3 . 6966 1 556 . 1 1 69 69 GLY N N 15 110.9 0.1 . 1 . . . . 67 GLY N . 6966 1 557 . 1 1 70 70 VAL H H 1 8.85 0.01 . 1 . . . . 68 VAL H . 6966 1 558 . 1 1 70 70 VAL HA H 1 4.29 0.01 . 1 . . . . 68 VAL HA . 6966 1 559 . 1 1 70 70 VAL HB H 1 2.00 0.01 . 1 . . . . 68 VAL HB . 6966 1 560 . 1 1 70 70 VAL HG11 H 1 0.88 0.01 . 2 . . . . 68 VAL HG1 . 6966 1 561 . 1 1 70 70 VAL HG12 H 1 0.88 0.01 . 2 . . . . 68 VAL HG1 . 6966 1 562 . 1 1 70 70 VAL HG13 H 1 0.88 0.01 . 2 . . . . 68 VAL HG1 . 6966 1 563 . 1 1 70 70 VAL HG21 H 1 0.62 0.01 . 2 . . . . 68 VAL HG2 . 6966 1 564 . 1 1 70 70 VAL HG22 H 1 0.62 0.01 . 2 . . . . 68 VAL HG2 . 6966 1 565 . 1 1 70 70 VAL HG23 H 1 0.62 0.01 . 2 . . . . 68 VAL HG2 . 6966 1 566 . 1 1 70 70 VAL N N 15 120.0 0.1 . 1 . . . . 68 VAL N . 6966 1 567 . 1 1 71 71 MET H H 1 8.04 0.01 . 9 . . . . 69 MET H . 6966 1 568 . 1 1 71 71 MET HA H 1 2.05 0.01 . 9 . . . . 69 MET HA . 6966 1 569 . 1 1 71 71 MET HB2 H 1 0.13 0.01 . 9 . . . . 69 MET HB2 . 6966 1 570 . 1 1 71 71 MET HB3 H 1 0.05 0.01 . 9 . . . . 69 MET HB3 . 6966 1 571 . 1 1 71 71 MET HG2 H 1 -2.06 0.01 . 2 . . . . 69 MET HG2 . 6966 1 572 . 1 1 71 71 MET HG3 H 1 -2.35 0.01 . 2 . . . . 69 MET HG3 . 6966 1 573 . 1 1 71 71 MET HE1 H 1 -2.91 0.01 . 1 . . . . 69 MET HE . 6966 1 574 . 1 1 71 71 MET HE2 H 1 -2.91 0.01 . 1 . . . . 69 MET HE . 6966 1 575 . 1 1 71 71 MET HE3 H 1 -2.91 0.01 . 1 . . . . 69 MET HE . 6966 1 576 . 1 1 72 72 SER H H 1 7.36 0.01 . 1 . . . . 70 SER H . 6966 1 577 . 1 1 72 72 SER HA H 1 3.52 0.01 . 1 . . . . 70 SER HA . 6966 1 578 . 1 1 72 72 SER HB2 H 1 3.16 0.01 . 2 . . . . 70 SER HB2 . 6966 1 579 . 1 1 72 72 SER HB3 H 1 2.90 0.01 . 2 . . . . 70 SER HB3 . 6966 1 580 . 1 1 72 72 SER N N 15 125.0 0.1 . 1 . . . . 70 SER N . 6966 1 581 . 1 1 73 73 SER H H 1 7.04 0.01 . 1 . . . . 71 SER H . 6966 1 582 . 1 1 73 73 SER HA H 1 3.39 0.01 . 1 . . . . 71 SER HA . 6966 1 583 . 1 1 73 73 SER HB2 H 1 3.21 0.01 . 1 . . . . 71 SER HB2 . 6966 1 584 . 1 1 73 73 SER HB3 H 1 3.21 0.01 . 1 . . . . 71 SER HB3 . 6966 1 585 . 1 1 73 73 SER N N 15 108.8 0.1 . 1 . . . . 71 SER N . 6966 1 586 . 1 1 74 74 PHE H H 1 8.96 0.01 . 1 . . . . 72 PHE H . 6966 1 587 . 1 1 74 74 PHE HA H 1 4.51 0.01 . 1 . . . . 72 PHE HA . 6966 1 588 . 1 1 74 74 PHE HB2 H 1 3.30 0.01 . 2 . . . . 72 PHE HB2 . 6966 1 589 . 1 1 74 74 PHE HB3 H 1 2.27 0.01 . 2 . . . . 72 PHE HB3 . 6966 1 590 . 1 1 74 74 PHE HD1 H 1 6.65 0.01 . 1 . . . . 72 PHE HD1 . 6966 1 591 . 1 1 74 74 PHE HD2 H 1 6.65 0.01 . 1 . . . . 72 PHE HD2 . 6966 1 592 . 1 1 74 74 PHE HE1 H 1 6.65 0.01 . 1 . . . . 72 PHE HE1 . 6966 1 593 . 1 1 74 74 PHE HE2 H 1 6.65 0.01 . 1 . . . . 72 PHE HE2 . 6966 1 594 . 1 1 74 74 PHE HZ H 1 7.73 0.01 . 1 . . . . 72 PHE HZ . 6966 1 595 . 1 1 74 74 PHE N N 15 128.0 0.1 . 1 . . . . 72 PHE N . 6966 1 596 . 1 1 75 75 ALA H H 1 7.50 0.01 . 1 . . . . 73 ALA H . 6966 1 597 . 1 1 75 75 ALA HA H 1 3.70 0.01 . 1 . . . . 73 ALA HA . 6966 1 598 . 1 1 75 75 ALA HB1 H 1 1.41 0.01 . 1 . . . . 73 ALA HB . 6966 1 599 . 1 1 75 75 ALA HB2 H 1 1.41 0.01 . 1 . . . . 73 ALA HB . 6966 1 600 . 1 1 75 75 ALA HB3 H 1 1.41 0.01 . 1 . . . . 73 ALA HB . 6966 1 601 . 1 1 75 75 ALA N N 15 118.4 0.1 . 1 . . . . 73 ALA N . 6966 1 602 . 1 1 76 76 GLN H H 1 8.90 0.01 . 1 . . . . 74 GLN H . 6966 1 603 . 1 1 76 76 GLN HA H 1 4.20 0.01 . 1 . . . . 74 GLN HA . 6966 1 604 . 1 1 76 76 GLN HB2 H 1 2.04 0.01 . 1 . . . . 74 GLN HB2 . 6966 1 605 . 1 1 76 76 GLN HB3 H 1 2.04 0.01 . 1 . . . . 74 GLN HB3 . 6966 1 606 . 1 1 76 76 GLN HG2 H 1 2.54 0.01 . 2 . . . . 74 GLN HG2 . 6966 1 607 . 1 1 76 76 GLN HG3 H 1 2.22 0.01 . 2 . . . . 74 GLN HG3 . 6966 1 608 . 1 1 76 76 GLN HE21 H 1 7.69 0.01 . 2 . . . . 74 GLN HE21 . 6966 1 609 . 1 1 76 76 GLN HE22 H 1 6.62 0.01 . 2 . . . . 74 GLN HE22 . 6966 1 610 . 1 1 76 76 GLN N N 15 115.8 0.1 . 1 . . . . 74 GLN N . 6966 1 611 . 1 1 76 76 GLN NE2 N 15 110.2 0.1 . 1 . . . . 74 GLN NE2 . 6966 1 612 . 1 1 77 77 LEU H H 1 7.90 0.01 . 1 . . . . 75 LEU H . 6966 1 613 . 1 1 77 77 LEU HA H 1 4.38 0.01 . 1 . . . . 75 LEU HA . 6966 1 614 . 1 1 77 77 LEU HB2 H 1 2.09 0.01 . 1 . . . . 75 LEU HB2 . 6966 1 615 . 1 1 77 77 LEU HB3 H 1 2.09 0.01 . 1 . . . . 75 LEU HB3 . 6966 1 616 . 1 1 77 77 LEU HG H 1 1.64 0.01 . 1 . . . . 75 LEU HG . 6966 1 617 . 1 1 77 77 LEU HD11 H 1 1.05 0.01 . 2 . . . . 75 LEU HD1 . 6966 1 618 . 1 1 77 77 LEU HD12 H 1 1.05 0.01 . 2 . . . . 75 LEU HD1 . 6966 1 619 . 1 1 77 77 LEU HD13 H 1 1.05 0.01 . 2 . . . . 75 LEU HD1 . 6966 1 620 . 1 1 77 77 LEU HD21 H 1 0.93 0.01 . 2 . . . . 75 LEU HD2 . 6966 1 621 . 1 1 77 77 LEU HD22 H 1 0.93 0.01 . 2 . . . . 75 LEU HD2 . 6966 1 622 . 1 1 77 77 LEU HD23 H 1 0.93 0.01 . 2 . . . . 75 LEU HD2 . 6966 1 623 . 1 1 77 77 LEU N N 15 123.1 0.1 . 1 . . . . 75 LEU N . 6966 1 624 . 1 1 78 78 LYS H H 1 9.12 0.01 . 1 . . . . 76 LYS H . 6966 1 625 . 1 1 78 78 LYS HA H 1 4.24 0.01 . 1 . . . . 76 LYS HA . 6966 1 626 . 1 1 78 78 LYS HB2 H 1 1.50 0.01 . 1 . . . . 76 LYS HB2 . 6966 1 627 . 1 1 78 78 LYS HB3 H 1 1.50 0.01 . 1 . . . . 76 LYS HB3 . 6966 1 628 . 1 1 78 78 LYS HG2 H 1 1.64 0.01 . 1 . . . . 76 LYS HG2 . 6966 1 629 . 1 1 78 78 LYS HG3 H 1 1.64 0.01 . 1 . . . . 76 LYS HG3 . 6966 1 630 . 1 1 78 78 LYS HD2 H 1 2.31 0.01 . 1 . . . . 76 LYS HD2 . 6966 1 631 . 1 1 78 78 LYS HD3 H 1 2.31 0.01 . 1 . . . . 76 LYS HD3 . 6966 1 632 . 1 1 78 78 LYS HE2 H 1 3.05 0.01 . 2 . . . . 76 LYS HE2 . 6966 1 633 . 1 1 78 78 LYS HE3 H 1 2.97 0.01 . 2 . . . . 76 LYS HE3 . 6966 1 634 . 1 1 78 78 LYS N N 15 118.9 0.1 . 1 . . . . 76 LYS N . 6966 1 635 . 1 1 79 79 ASP H H 1 9.22 0.01 . 1 . . . . 77 ASP H . 6966 1 636 . 1 1 79 79 ASP HA H 1 4.29 0.01 . 1 . . . . 77 ASP HA . 6966 1 637 . 1 1 79 79 ASP HB2 H 1 3.07 0.01 . 2 . . . . 77 ASP HB2 . 6966 1 638 . 1 1 79 79 ASP HB3 H 1 2.49 0.01 . 2 . . . . 77 ASP HB3 . 6966 1 639 . 1 1 79 79 ASP N N 15 124.7 0.1 . 1 . . . . 77 ASP N . 6966 1 640 . 1 1 80 80 GLU H H 1 10.05 0.01 . 1 . . . . 78 GLU H . 6966 1 641 . 1 1 80 80 GLU HA H 1 4.02 0.01 . 1 . . . . 78 GLU HA . 6966 1 642 . 1 1 80 80 GLU HB2 H 1 2.09 0.01 . 1 . . . . 78 GLU HB2 . 6966 1 643 . 1 1 80 80 GLU HB3 H 1 2.09 0.01 . 1 . . . . 78 GLU HB3 . 6966 1 644 . 1 1 80 80 GLU HG2 H 1 2.40 0.01 . 1 . . . . 78 GLU HG2 . 6966 1 645 . 1 1 80 80 GLU HG3 H 1 2.40 0.01 . 1 . . . . 78 GLU HG3 . 6966 1 646 . 1 1 80 80 GLU N N 15 116.0 0.1 . 1 . . . . 78 GLU N . 6966 1 647 . 1 1 81 81 GLU H H 1 7.26 0.01 . 1 . . . . 79 GLU H . 6966 1 648 . 1 1 81 81 GLU HA H 1 3.97 0.01 . 1 . . . . 79 GLU HA . 6966 1 649 . 1 1 81 81 GLU HB2 H 1 1.95 0.01 . 1 . . . . 79 GLU HB2 . 6966 1 650 . 1 1 81 81 GLU HB3 H 1 1.95 0.01 . 1 . . . . 79 GLU HB3 . 6966 1 651 . 1 1 81 81 GLU HG2 H 1 2.81 0.01 . 2 . . . . 79 GLU HG2 . 6966 1 652 . 1 1 81 81 GLU HG3 H 1 2.31 0.01 . 2 . . . . 79 GLU HG3 . 6966 1 653 . 1 1 81 81 GLU N N 15 120.5 0.1 . 1 . . . . 79 GLU N . 6966 1 654 . 1 1 82 82 ILE H H 1 8.18 0.01 . 1 . . . . 80 ILE H . 6966 1 655 . 1 1 82 82 ILE HA H 1 3.61 0.01 . 1 . . . . 80 ILE HA . 6966 1 656 . 1 1 82 82 ILE HB H 1 1.89 0.01 . 1 . . . . 80 ILE HB . 6966 1 657 . 1 1 82 82 ILE HG12 H 1 1.71 0.01 . 1 . . . . 80 ILE HG12 . 6966 1 658 . 1 1 82 82 ILE HG13 H 1 1.71 0.01 . 1 . . . . 80 ILE HG13 . 6966 1 659 . 1 1 82 82 ILE HG21 H 1 0.69 0.01 . 1 . . . . 80 ILE HG2 . 6966 1 660 . 1 1 82 82 ILE HG22 H 1 0.69 0.01 . 1 . . . . 80 ILE HG2 . 6966 1 661 . 1 1 82 82 ILE HG23 H 1 0.69 0.01 . 1 . . . . 80 ILE HG2 . 6966 1 662 . 1 1 82 82 ILE HD11 H 1 0.57 0.01 . 1 . . . . 80 ILE HD1 . 6966 1 663 . 1 1 82 82 ILE HD12 H 1 0.57 0.01 . 1 . . . . 80 ILE HD1 . 6966 1 664 . 1 1 82 82 ILE HD13 H 1 0.57 0.01 . 1 . . . . 80 ILE HD1 . 6966 1 665 . 1 1 82 82 ILE N N 15 120.7 0.1 . 1 . . . . 80 ILE N . 6966 1 666 . 1 1 83 83 ALA H H 1 8.24 0.01 . 1 . . . . 81 ALA H . 6966 1 667 . 1 1 83 83 ALA HA H 1 3.66 0.01 . 1 . . . . 81 ALA HA . 6966 1 668 . 1 1 83 83 ALA HB1 H 1 1.19 0.01 . 1 . . . . 81 ALA HB . 6966 1 669 . 1 1 83 83 ALA HB2 H 1 1.19 0.01 . 1 . . . . 81 ALA HB . 6966 1 670 . 1 1 83 83 ALA HB3 H 1 1.19 0.01 . 1 . . . . 81 ALA HB . 6966 1 671 . 1 1 83 83 ALA N N 15 119.6 0.1 . 1 . . . . 81 ALA N . 6966 1 672 . 1 1 84 84 ALA H H 1 7.62 0.01 . 1 . . . . 82 ALA H . 6966 1 673 . 1 1 84 84 ALA HA H 1 4.42 0.01 . 1 . . . . 82 ALA HA . 6966 1 674 . 1 1 84 84 ALA HB1 H 1 1.50 0.01 . 1 . . . . 82 ALA HB . 6966 1 675 . 1 1 84 84 ALA HB2 H 1 1.50 0.01 . 1 . . . . 82 ALA HB . 6966 1 676 . 1 1 84 84 ALA HB3 H 1 1.50 0.01 . 1 . . . . 82 ALA HB . 6966 1 677 . 1 1 84 84 ALA N N 15 116.5 0.1 . 1 . . . . 82 ALA N . 6966 1 678 . 1 1 85 85 VAL H H 1 8.65 0.01 . 1 . . . . 83 VAL H . 6966 1 679 . 1 1 85 85 VAL HA H 1 4.38 0.01 . 1 . . . . 83 VAL HA . 6966 1 680 . 1 1 85 85 VAL HB H 1 2.27 0.01 . 1 . . . . 83 VAL HB . 6966 1 681 . 1 1 85 85 VAL HG11 H 1 1.66 0.01 . 2 . . . . 83 VAL HG1 . 6966 1 682 . 1 1 85 85 VAL HG12 H 1 1.66 0.01 . 2 . . . . 83 VAL HG1 . 6966 1 683 . 1 1 85 85 VAL HG13 H 1 1.66 0.01 . 2 . . . . 83 VAL HG1 . 6966 1 684 . 1 1 85 85 VAL HG21 H 1 1.32 0.01 . 2 . . . . 83 VAL HG2 . 6966 1 685 . 1 1 85 85 VAL HG22 H 1 1.32 0.01 . 2 . . . . 83 VAL HG2 . 6966 1 686 . 1 1 85 85 VAL HG23 H 1 1.32 0.01 . 2 . . . . 83 VAL HG2 . 6966 1 687 . 1 1 85 85 VAL N N 15 121.4 0.1 . 1 . . . . 83 VAL N . 6966 1 688 . 1 1 86 86 LEU H H 1 8.12 0.01 . 1 . . . . 84 LEU H . 6966 1 689 . 1 1 86 86 LEU HA H 1 4.29 0.01 . 1 . . . . 84 LEU HA . 6966 1 690 . 1 1 86 86 LEU HB2 H 1 1.37 0.01 . 2 . . . . 84 LEU HB2 . 6966 1 691 . 1 1 86 86 LEU HB3 H 1 0.20 0.01 . 2 . . . . 84 LEU HB3 . 6966 1 692 . 1 1 86 86 LEU HG H 1 1.59 0.01 . 1 . . . . 84 LEU HG . 6966 1 693 . 1 1 86 86 LEU HD11 H 1 0.75 0.01 . 2 . . . . 84 LEU HD1 . 6966 1 694 . 1 1 86 86 LEU HD12 H 1 0.75 0.01 . 2 . . . . 84 LEU HD1 . 6966 1 695 . 1 1 86 86 LEU HD13 H 1 0.75 0.01 . 2 . . . . 84 LEU HD1 . 6966 1 696 . 1 1 86 86 LEU HD21 H 1 0.08 0.01 . 2 . . . . 84 LEU HD2 . 6966 1 697 . 1 1 86 86 LEU HD22 H 1 0.08 0.01 . 2 . . . . 84 LEU HD2 . 6966 1 698 . 1 1 86 86 LEU HD23 H 1 0.08 0.01 . 2 . . . . 84 LEU HD2 . 6966 1 699 . 1 1 86 86 LEU N N 15 125.2 0.1 . 1 . . . . 84 LEU N . 6966 1 700 . 1 1 87 87 ASN H H 1 8.48 0.01 . 1 . . . . 85 ASN H . 6966 1 701 . 1 1 87 87 ASN HA H 1 5.01 0.01 . 1 . . . . 85 ASN HA . 6966 1 702 . 1 1 87 87 ASN HB2 H 1 3.08 0.01 . 2 . . . . 85 ASN HB2 . 6966 1 703 . 1 1 87 87 ASN HB3 H 1 3.02 0.01 . 2 . . . . 85 ASN HB3 . 6966 1 704 . 1 1 87 87 ASN HD21 H 1 7.51 0.01 . 2 . . . . 85 ASN HD21 . 6966 1 705 . 1 1 87 87 ASN HD22 H 1 7.46 0.01 . 2 . . . . 85 ASN HD22 . 6966 1 706 . 1 1 87 87 ASN N N 15 117.5 0.1 . 1 . . . . 85 ASN N . 6966 1 707 . 1 1 87 87 ASN ND2 N 15 113.7 0.1 . 1 . . . . 85 ASN ND2 . 6966 1 708 . 1 1 88 88 HIS H H 1 8.47 0.01 . 1 . . . . 86 HIS H . 6966 1 709 . 1 1 88 88 HIS HA H 1 4.06 0.01 . 1 . . . . 86 HIS HA . 6966 1 710 . 1 1 88 88 HIS HB2 H 1 3.43 0.01 . 2 . . . . 86 HIS HB2 . 6966 1 711 . 1 1 88 88 HIS HB3 H 1 2.76 0.01 . 2 . . . . 86 HIS HB3 . 6966 1 712 . 1 1 88 88 HIS HD2 H 1 5.81 0.01 . 1 . . . . 86 HIS HD2 . 6966 1 713 . 1 1 88 88 HIS HE1 H 1 7.45 0.01 . 1 . . . . 86 HIS HE1 . 6966 1 714 . 1 1 88 88 HIS N N 15 122.1 0.1 . 1 . . . . 86 HIS N . 6966 1 715 . 1 1 89 89 ILE H H 1 8.61 0.01 . 1 . . . . 87 ILE H . 6966 1 716 . 1 1 89 89 ILE HA H 1 3.75 0.01 . 1 . . . . 87 ILE HA . 6966 1 717 . 1 1 89 89 ILE HB H 1 2.20 0.01 . 1 . . . . 87 ILE HB . 6966 1 718 . 1 1 89 89 ILE HG12 H 1 2.26 0.01 . 9 . . . . 87 ILE HG12 . 6966 1 719 . 1 1 89 89 ILE HG13 H 1 2.26 0.01 . 9 . . . . 87 ILE HG13 . 6966 1 720 . 1 1 89 89 ILE HG21 H 1 1.36 0.01 . 1 . . . . 87 ILE HG2 . 6966 1 721 . 1 1 89 89 ILE HG22 H 1 1.36 0.01 . 1 . . . . 87 ILE HG2 . 6966 1 722 . 1 1 89 89 ILE HG23 H 1 1.36 0.01 . 1 . . . . 87 ILE HG2 . 6966 1 723 . 1 1 89 89 ILE HD11 H 1 1.45 0.01 . 9 . . . . 87 ILE HD1 . 6966 1 724 . 1 1 89 89 ILE HD12 H 1 1.45 0.01 . 9 . . . . 87 ILE HD1 . 6966 1 725 . 1 1 89 89 ILE HD13 H 1 1.45 0.01 . 9 . . . . 87 ILE HD1 . 6966 1 726 . 1 1 89 89 ILE N N 15 112.3 0.1 . 1 . . . . 87 ILE N . 6966 1 727 . 1 1 90 90 ALA H H 1 8.04 0.01 . 1 . . . . 88 ALA H . 6966 1 728 . 1 1 90 90 ALA HA H 1 4.11 0.01 . 1 . . . . 88 ALA HA . 6966 1 729 . 1 1 90 90 ALA HB1 H 1 1.41 0.01 . 1 . . . . 88 ALA HB . 6966 1 730 . 1 1 90 90 ALA HB2 H 1 1.41 0.01 . 1 . . . . 88 ALA HB . 6966 1 731 . 1 1 90 90 ALA HB3 H 1 1.41 0.01 . 1 . . . . 88 ALA HB . 6966 1 732 . 1 1 90 90 ALA N N 15 119.6 0.1 . 1 . . . . 88 ALA N . 6966 1 733 . 1 1 91 91 THR H H 1 7.35 0.01 . 1 . . . . 89 THR H . 6966 1 734 . 1 1 91 91 THR HA H 1 4.51 0.01 . 1 . . . . 89 THR HA . 6966 1 735 . 1 1 91 91 THR HB H 1 4.06 0.01 . 1 . . . . 89 THR HB . 6966 1 736 . 1 1 91 91 THR HG21 H 1 1.14 0.01 . 1 . . . . 89 THR HG2 . 6966 1 737 . 1 1 91 91 THR HG22 H 1 1.14 0.01 . 1 . . . . 89 THR HG2 . 6966 1 738 . 1 1 91 91 THR HG23 H 1 1.14 0.01 . 1 . . . . 89 THR HG2 . 6966 1 739 . 1 1 91 91 THR N N 15 103.6 0.1 . 1 . . . . 89 THR N . 6966 1 740 . 1 1 92 92 ALA H H 1 8.80 0.01 . 1 . . . . 90 ALA H . 6966 1 741 . 1 1 92 92 ALA HA H 1 3.39 0.01 . 1 . . . . 90 ALA HA . 6966 1 742 . 1 1 92 92 ALA HB1 H 1 -0.78 0.01 . 1 . . . . 90 ALA HB . 6966 1 743 . 1 1 92 92 ALA HB2 H 1 -0.78 0.01 . 1 . . . . 90 ALA HB . 6966 1 744 . 1 1 92 92 ALA HB3 H 1 -0.78 0.01 . 1 . . . . 90 ALA HB . 6966 1 745 . 1 1 92 92 ALA N N 15 128.0 0.1 . 1 . . . . 90 ALA N . 6966 1 746 . 1 1 93 93 TRP H H 1 8.36 0.01 . 1 . . . . 91 TRP H . 6966 1 747 . 1 1 93 93 TRP HA H 1 4.87 0.01 . 1 . . . . 91 TRP HA . 6966 1 748 . 1 1 93 93 TRP HB2 H 1 3.43 0.01 . 2 . . . . 91 TRP HB2 . 6966 1 749 . 1 1 93 93 TRP HB3 H 1 3.03 0.01 . 2 . . . . 91 TRP HB3 . 6966 1 750 . 1 1 93 93 TRP HD1 H 1 6.98 0.01 . 1 . . . . 91 TRP HD1 . 6966 1 751 . 1 1 93 93 TRP HE1 H 1 9.60 0.01 . 1 . . . . 91 TRP HE1 . 6966 1 752 . 1 1 93 93 TRP HE3 H 1 7.39 0.01 . 1 . . . . 91 TRP HE3 . 6966 1 753 . 1 1 93 93 TRP HZ2 H 1 6.88 0.01 . 1 . . . . 91 TRP HZ2 . 6966 1 754 . 1 1 93 93 TRP HZ3 H 1 6.56 0.01 . 1 . . . . 91 TRP HZ3 . 6966 1 755 . 1 1 93 93 TRP HH2 H 1 6.30 0.01 . 1 . . . . 91 TRP HH2 . 6966 1 756 . 1 1 93 93 TRP N N 15 114.4 0.1 . 1 . . . . 91 TRP N . 6966 1 757 . 1 1 93 93 TRP NE1 N 15 128.5 0.1 . 1 . . . . 91 TRP NE1 . 6966 1 758 . 1 1 94 94 GLY H H 1 7.35 0.01 . 1 . . . . 92 GLY H . 6966 1 759 . 1 1 94 94 GLY HA2 H 1 4.20 0.01 . 2 . . . . 92 GLY HA2 . 6966 1 760 . 1 1 94 94 GLY HA3 H 1 3.88 0.01 . 2 . . . . 92 GLY HA3 . 6966 1 761 . 1 1 94 94 GLY N N 15 106.4 0.1 . 1 . . . . 92 GLY N . 6966 1 762 . 1 1 95 95 ASP H H 1 8.41 0.01 . 1 . . . . 93 ASP H . 6966 1 763 . 1 1 95 95 ASP HA H 1 4.11 0.01 . 1 . . . . 93 ASP HA . 6966 1 764 . 1 1 95 95 ASP HB2 H 1 3.03 0.01 . 2 . . . . 93 ASP HB2 . 6966 1 765 . 1 1 95 95 ASP HB3 H 1 2.04 0.01 . 2 . . . . 93 ASP HB3 . 6966 1 766 . 1 1 95 95 ASP N N 15 123.1 0.1 . 1 . . . . 93 ASP N . 6966 1 767 . 1 1 96 96 ALA H H 1 8.44 0.01 . 1 . . . . 94 ALA H . 6966 1 768 . 1 1 96 96 ALA HA H 1 3.43 0.01 . 1 . . . . 94 ALA HA . 6966 1 769 . 1 1 96 96 ALA HB1 H 1 0.70 0.01 . 1 . . . . 94 ALA HB . 6966 1 770 . 1 1 96 96 ALA HB2 H 1 0.70 0.01 . 1 . . . . 94 ALA HB . 6966 1 771 . 1 1 96 96 ALA HB3 H 1 0.70 0.01 . 1 . . . . 94 ALA HB . 6966 1 772 . 1 1 96 96 ALA N N 15 117.9 0.1 . 1 . . . . 94 ALA N . 6966 1 773 . 1 1 97 97 LYS H H 1 7.18 0.01 . 1 . . . . 95 LYS H . 6966 1 774 . 1 1 97 97 LYS HA H 1 4.06 0.01 . 1 . . . . 95 LYS HA . 6966 1 775 . 1 1 97 97 LYS HB2 H 1 1.91 0.01 . 2 . . . . 95 LYS HB2 . 6966 1 776 . 1 1 97 97 LYS HB3 H 1 1.79 0.01 . 2 . . . . 95 LYS HB3 . 6966 1 777 . 1 1 97 97 LYS HG2 H 1 1.51 0.01 . 2 . . . . 95 LYS HG2 . 6966 1 778 . 1 1 97 97 LYS HG3 H 1 1.46 0.01 . 2 . . . . 95 LYS HG3 . 6966 1 779 . 1 1 97 97 LYS HD2 H 1 1.70 0.01 . 1 . . . . 95 LYS HD2 . 6966 1 780 . 1 1 97 97 LYS HD3 H 1 1.70 0.01 . 1 . . . . 95 LYS HD3 . 6966 1 781 . 1 1 97 97 LYS HE2 H 1 3.03 0.01 . 1 . . . . 95 LYS HE2 . 6966 1 782 . 1 1 97 97 LYS HE3 H 1 3.03 0.01 . 1 . . . . 95 LYS HE3 . 6966 1 783 . 1 1 97 97 LYS N N 15 114.4 0.1 . 1 . . . . 95 LYS N . 6966 1 784 . 1 1 98 98 LYS H H 1 7.71 0.01 . 1 . . . . 96 LYS H . 6966 1 785 . 1 1 98 98 LYS HA H 1 4.33 0.01 . 1 . . . . 96 LYS HA . 6966 1 786 . 1 1 98 98 LYS HB2 H 1 2.09 0.01 . 2 . . . . 96 LYS HB2 . 6966 1 787 . 1 1 98 98 LYS HB3 H 1 1.86 0.01 . 2 . . . . 96 LYS HB3 . 6966 1 788 . 1 1 98 98 LYS HG2 H 1 1.46 0.01 . 2 . . . . 96 LYS HG2 . 6966 1 789 . 1 1 98 98 LYS HG3 H 1 1.41 0.01 . 2 . . . . 96 LYS HG3 . 6966 1 790 . 1 1 98 98 LYS HD2 H 1 1.66 0.01 . 2 . . . . 96 LYS HD2 . 6966 1 791 . 1 1 98 98 LYS HD3 H 1 1.60 0.01 . 2 . . . . 96 LYS HD3 . 6966 1 792 . 1 1 98 98 LYS HE2 H 1 2.98 0.01 . 1 . . . . 96 LYS HE2 . 6966 1 793 . 1 1 98 98 LYS HE3 H 1 2.98 0.01 . 1 . . . . 96 LYS HE3 . 6966 1 794 . 1 1 98 98 LYS N N 15 116.0 0.1 . 1 . . . . 96 LYS N . 6966 1 795 . 1 1 99 99 VAL H H 1 7.36 0.01 . 1 . . . . 97 VAL H . 6966 1 796 . 1 1 99 99 VAL HA H 1 4.24 0.01 . 1 . . . . 97 VAL HA . 6966 1 797 . 1 1 99 99 VAL HB H 1 2.22 0.01 . 1 . . . . 97 VAL HB . 6966 1 798 . 1 1 99 99 VAL HG11 H 1 0.92 0.01 . 1 . . . . 97 VAL HG1 . 6966 1 799 . 1 1 99 99 VAL HG12 H 1 0.92 0.01 . 1 . . . . 97 VAL HG1 . 6966 1 800 . 1 1 99 99 VAL HG13 H 1 0.92 0.01 . 1 . . . . 97 VAL HG1 . 6966 1 801 . 1 1 99 99 VAL HG21 H 1 0.92 0.01 . 1 . . . . 97 VAL HG2 . 6966 1 802 . 1 1 99 99 VAL HG22 H 1 0.92 0.01 . 1 . . . . 97 VAL HG2 . 6966 1 803 . 1 1 99 99 VAL HG23 H 1 0.92 0.01 . 1 . . . . 97 VAL HG2 . 6966 1 804 . 1 1 99 99 VAL N N 15 119.8 0.1 . 1 . . . . 97 VAL N . 6966 1 805 . 1 1 100 100 LYS H H 1 8.67 0.01 . 1 . . . . 98 LYS H . 6966 1 806 . 1 1 100 100 LYS HA H 1 4.24 0.01 . 1 . . . . 98 LYS HA . 6966 1 807 . 1 1 100 100 LYS HB2 H 1 1.82 0.01 . 1 . . . . 98 LYS HB2 . 6966 1 808 . 1 1 100 100 LYS HB3 H 1 1.82 0.01 . 1 . . . . 98 LYS HB3 . 6966 1 809 . 1 1 100 100 LYS HG2 H 1 1.54 0.01 . 2 . . . . 98 LYS HG2 . 6966 1 810 . 1 1 100 100 LYS HG3 H 1 1.41 0.01 . 2 . . . . 98 LYS HG3 . 6966 1 811 . 1 1 100 100 LYS HD2 H 1 1.74 0.01 . 1 . . . . 98 LYS HD2 . 6966 1 812 . 1 1 100 100 LYS HD3 H 1 1.74 0.01 . 1 . . . . 98 LYS HD3 . 6966 1 813 . 1 1 100 100 LYS HE2 H 1 3.03 0.01 . 1 . . . . 98 LYS HE2 . 6966 1 814 . 1 1 100 100 LYS HE3 H 1 3.03 0.01 . 1 . . . . 98 LYS HE3 . 6966 1 815 . 1 1 100 100 LYS N N 15 127.5 0.1 . 1 . . . . 98 LYS N . 6966 1 816 . 1 1 101 101 GLY H H 1 9.01 0.01 . 1 . . . . 99 GLY H . 6966 1 817 . 1 1 101 101 GLY HA2 H 1 3.95 0.01 . 2 . . . . 99 GLY HA2 . 6966 1 818 . 1 1 101 101 GLY HA3 H 1 3.86 0.01 . 2 . . . . 99 GLY HA3 . 6966 1 819 . 1 1 101 101 GLY N N 15 113.0 0.1 . 1 . . . . 99 GLY N . 6966 1 820 . 1 1 102 102 PHE H H 1 7.88 0.01 . 1 . . . . 100 PHE H . 6966 1 821 . 1 1 102 102 PHE HA H 1 4.11 0.01 . 1 . . . . 100 PHE HA . 6966 1 822 . 1 1 102 102 PHE HB2 H 1 3.16 0.01 . 2 . . . . 100 PHE HB2 . 6966 1 823 . 1 1 102 102 PHE HB3 H 1 2.81 0.01 . 2 . . . . 100 PHE HB3 . 6966 1 824 . 1 1 102 102 PHE HD1 H 1 7.04 0.01 . 1 . . . . 100 PHE HD1 . 6966 1 825 . 1 1 102 102 PHE HD2 H 1 7.04 0.01 . 1 . . . . 100 PHE HD2 . 6966 1 826 . 1 1 102 102 PHE HE1 H 1 7.30 0.01 . 1 . . . . 100 PHE HE1 . 6966 1 827 . 1 1 102 102 PHE HE2 H 1 7.30 0.01 . 1 . . . . 100 PHE HE2 . 6966 1 828 . 1 1 102 102 PHE HZ H 1 7.29 0.01 . 1 . . . . 100 PHE HZ . 6966 1 829 . 1 1 102 102 PHE N N 15 120.3 0.1 . 1 . . . . 100 PHE N . 6966 1 830 . 1 1 103 103 LYS H H 1 6.68 0.01 . 1 . . . . 101 LYS H . 6966 1 831 . 1 1 103 103 LYS HA H 1 4.47 0.01 . 1 . . . . 101 LYS HA . 6966 1 832 . 1 1 103 103 LYS HB2 H 1 1.31 0.01 . 1 . . . . 101 LYS HB2 . 6966 1 833 . 1 1 103 103 LYS HB3 H 1 1.31 0.01 . 1 . . . . 101 LYS HB3 . 6966 1 834 . 1 1 103 103 LYS HG2 H 1 1.25 0.01 . 2 . . . . 101 LYS HG2 . 6966 1 835 . 1 1 103 103 LYS HG3 H 1 1.22 0.01 . 2 . . . . 101 LYS HG3 . 6966 1 836 . 1 1 103 103 LYS HD2 H 1 1.55 0.01 . 1 . . . . 101 LYS HD2 . 6966 1 837 . 1 1 103 103 LYS HD3 H 1 1.55 0.01 . 1 . . . . 101 LYS HD3 . 6966 1 838 . 1 1 103 103 LYS HE2 H 1 2.90 0.01 . 1 . . . . 101 LYS HE2 . 6966 1 839 . 1 1 103 103 LYS HE3 H 1 2.90 0.01 . 1 . . . . 101 LYS HE3 . 6966 1 840 . 1 1 103 103 LYS N N 15 128.7 0.1 . 1 . . . . 101 LYS N . 6966 1 841 . 1 1 104 104 PRO HA H 1 4.09 0.01 . 1 . . . . 102 PRO HA . 6966 1 842 . 1 1 104 104 PRO HB2 H 1 2.31 0.01 . 2 . . . . 102 PRO HB2 . 6966 1 843 . 1 1 104 104 PRO HB3 H 1 1.99 0.01 . 2 . . . . 102 PRO HB3 . 6966 1 844 . 1 1 104 104 PRO HG2 H 1 1.92 0.01 . 2 . . . . 102 PRO HG2 . 6966 1 845 . 1 1 104 104 PRO HG3 H 1 1.75 0.01 . 2 . . . . 102 PRO HG3 . 6966 1 846 . 1 1 104 104 PRO HD2 H 1 3.63 0.01 . 2 . . . . 102 PRO HD2 . 6966 1 847 . 1 1 104 104 PRO HD3 H 1 3.42 0.01 . 2 . . . . 102 PRO HD3 . 6966 1 848 . 1 1 105 105 PHE H H 1 10.24 0.01 . 1 . . . . 103 PHE H . 6966 1 849 . 1 1 105 105 PHE HA H 1 4.47 0.01 . 1 . . . . 103 PHE HA . 6966 1 850 . 1 1 105 105 PHE HB2 H 1 3.12 0.01 . 2 . . . . 103 PHE HB2 . 6966 1 851 . 1 1 105 105 PHE HB3 H 1 2.63 0.01 . 2 . . . . 103 PHE HB3 . 6966 1 852 . 1 1 105 105 PHE HD1 H 1 7.35 0.01 . 1 . . . . 103 PHE HD1 . 6966 1 853 . 1 1 105 105 PHE HD2 H 1 7.35 0.01 . 1 . . . . 103 PHE HD2 . 6966 1 854 . 1 1 105 105 PHE HE1 H 1 7.40 0.01 . 1 . . . . 103 PHE HE1 . 6966 1 855 . 1 1 105 105 PHE HE2 H 1 7.40 0.01 . 1 . . . . 103 PHE HE2 . 6966 1 856 . 1 1 105 105 PHE HZ H 1 7.35 0.01 . 1 . . . . 103 PHE HZ . 6966 1 857 . 1 1 105 105 PHE N N 15 122.8 0.1 . 1 . . . . 103 PHE N . 6966 1 858 . 1 1 106 106 THR H H 1 8.26 0.01 . 1 . . . . 104 THR H . 6966 1 859 . 1 1 106 106 THR HA H 1 4.75 0.01 . 1 . . . . 104 THR HA . 6966 1 860 . 1 1 106 106 THR HB H 1 4.65 0.01 . 1 . . . . 104 THR HB . 6966 1 861 . 1 1 106 106 THR HG21 H 1 1.23 0.01 . 1 . . . . 104 THR HG2 . 6966 1 862 . 1 1 106 106 THR HG22 H 1 1.23 0.01 . 1 . . . . 104 THR HG2 . 6966 1 863 . 1 1 106 106 THR HG23 H 1 1.23 0.01 . 1 . . . . 104 THR HG2 . 6966 1 864 . 1 1 106 106 THR N N 15 110.9 0.1 . 1 . . . . 104 THR N . 6966 1 865 . 1 1 107 107 ALA H H 1 8.95 0.01 . 1 . . . . 105 ALA H . 6966 1 866 . 1 1 107 107 ALA HA H 1 3.79 0.01 . 1 . . . . 105 ALA HA . 6966 1 867 . 1 1 107 107 ALA HB1 H 1 1.46 0.01 . 1 . . . . 105 ALA HB . 6966 1 868 . 1 1 107 107 ALA HB2 H 1 1.46 0.01 . 1 . . . . 105 ALA HB . 6966 1 869 . 1 1 107 107 ALA HB3 H 1 1.46 0.01 . 1 . . . . 105 ALA HB . 6966 1 870 . 1 1 107 107 ALA N N 15 123.5 0.1 . 1 . . . . 105 ALA N . 6966 1 871 . 1 1 108 108 GLU H H 1 8.60 0.01 . 1 . . . . 106 GLU H . 6966 1 872 . 1 1 108 108 GLU HA H 1 3.97 0.01 . 1 . . . . 106 GLU HA . 6966 1 873 . 1 1 108 108 GLU HB2 H 1 2.09 0.01 . 2 . . . . 106 GLU HB2 . 6966 1 874 . 1 1 108 108 GLU HB3 H 1 1.95 0.01 . 2 . . . . 106 GLU HB3 . 6966 1 875 . 1 1 108 108 GLU HG2 H 1 2.43 0.01 . 2 . . . . 106 GLU HG2 . 6966 1 876 . 1 1 108 108 GLU HG3 H 1 2.30 0.01 . 2 . . . . 106 GLU HG3 . 6966 1 877 . 1 1 108 108 GLU N N 15 116.3 0.1 . 1 . . . . 106 GLU N . 6966 1 878 . 1 1 109 109 GLU H H 1 7.59 0.01 . 1 . . . . 107 GLU H . 6966 1 879 . 1 1 109 109 GLU HA H 1 4.02 0.01 . 1 . . . . 107 GLU HA . 6966 1 880 . 1 1 109 109 GLU HB2 H 1 2.34 0.01 . 2 . . . . 107 GLU HB2 . 6966 1 881 . 1 1 109 109 GLU HB3 H 1 2.13 0.01 . 2 . . . . 107 GLU HB3 . 6966 1 882 . 1 1 109 109 GLU HG2 H 1 2.41 0.01 . 2 . . . . 107 GLU HG2 . 6966 1 883 . 1 1 109 109 GLU HG3 H 1 2.38 0.01 . 2 . . . . 107 GLU HG3 . 6966 1 884 . 1 1 109 109 GLU N N 15 119.3 0.1 . 1 . . . . 107 GLU N . 6966 1 885 . 1 1 110 110 VAL H H 1 7.18 0.01 . 1 . . . . 108 VAL H . 6966 1 886 . 1 1 110 110 VAL HA H 1 3.70 0.01 . 1 . . . . 108 VAL HA . 6966 1 887 . 1 1 110 110 VAL HB H 1 2.27 0.01 . 1 . . . . 108 VAL HB . 6966 1 888 . 1 1 110 110 VAL HG11 H 1 1.01 0.01 . 2 . . . . 108 VAL HG1 . 6966 1 889 . 1 1 110 110 VAL HG12 H 1 1.01 0.01 . 2 . . . . 108 VAL HG1 . 6966 1 890 . 1 1 110 110 VAL HG13 H 1 1.01 0.01 . 2 . . . . 108 VAL HG1 . 6966 1 891 . 1 1 110 110 VAL HG21 H 1 0.97 0.01 . 2 . . . . 108 VAL HG2 . 6966 1 892 . 1 1 110 110 VAL HG22 H 1 0.97 0.01 . 2 . . . . 108 VAL HG2 . 6966 1 893 . 1 1 110 110 VAL HG23 H 1 0.97 0.01 . 2 . . . . 108 VAL HG2 . 6966 1 894 . 1 1 110 110 VAL N N 15 118.6 0.1 . 1 . . . . 108 VAL N . 6966 1 895 . 1 1 111 111 LYS H H 1 8.21 0.01 . 1 . . . . 109 LYS H . 6966 1 896 . 1 1 111 111 LYS HA H 1 3.72 0.01 . 1 . . . . 109 LYS HA . 6966 1 897 . 1 1 111 111 LYS HB2 H 1 2.09 0.01 . 2 . . . . 109 LYS HB2 . 6966 1 898 . 1 1 111 111 LYS HB3 H 1 1.82 0.01 . 2 . . . . 109 LYS HB3 . 6966 1 899 . 1 1 111 111 LYS HG2 H 1 1.42 0.01 . 2 . . . . 109 LYS HG2 . 6966 1 900 . 1 1 111 111 LYS HG3 H 1 1.33 0.01 . 2 . . . . 109 LYS HG3 . 6966 1 901 . 1 1 111 111 LYS HD2 H 1 1.73 0.01 . 1 . . . . 109 LYS HD2 . 6966 1 902 . 1 1 111 111 LYS HD3 H 1 1.73 0.01 . 1 . . . . 109 LYS HD3 . 6966 1 903 . 1 1 111 111 LYS HE2 H 1 2.98 0.01 . 1 . . . . 109 LYS HE2 . 6966 1 904 . 1 1 111 111 LYS HE3 H 1 2.98 0.01 . 1 . . . . 109 LYS HE3 . 6966 1 905 . 1 1 111 111 LYS N N 15 119.3 0.1 . 1 . . . . 109 LYS N . 6966 1 906 . 1 1 112 112 LYS H H 1 7.57 0.01 . 1 . . . . 110 LYS H . 6966 1 907 . 1 1 112 112 LYS HA H 1 4.06 0.01 . 1 . . . . 110 LYS HA . 6966 1 908 . 1 1 112 112 LYS HB2 H 1 1.91 0.01 . 1 . . . . 110 LYS HB2 . 6966 1 909 . 1 1 112 112 LYS HB3 H 1 1.91 0.01 . 1 . . . . 110 LYS HB3 . 6966 1 910 . 1 1 112 112 LYS HG2 H 1 1.50 0.01 . 1 . . . . 110 LYS HG2 . 6966 1 911 . 1 1 112 112 LYS HG3 H 1 1.50 0.01 . 1 . . . . 110 LYS HG3 . 6966 1 912 . 1 1 112 112 LYS HD2 H 1 1.74 0.01 . 2 . . . . 110 LYS HD2 . 6966 1 913 . 1 1 112 112 LYS HD3 H 1 1.67 0.01 . 2 . . . . 110 LYS HD3 . 6966 1 914 . 1 1 112 112 LYS HE2 H 1 3.00 0.01 . 1 . . . . 110 LYS HE2 . 6966 1 915 . 1 1 112 112 LYS HE3 H 1 3.00 0.01 . 1 . . . . 110 LYS HE3 . 6966 1 916 . 1 1 112 112 LYS N N 15 115.8 0.1 . 1 . . . . 110 LYS N . 6966 1 917 . 1 1 113 113 LEU H H 1 7.36 0.01 . 1 . . . . 111 LEU H . 6966 1 918 . 1 1 113 113 LEU HA H 1 4.51 0.01 . 1 . . . . 111 LEU HA . 6966 1 919 . 1 1 113 113 LEU HB2 H 1 1.86 0.01 . 1 . . . . 111 LEU HB2 . 6966 1 920 . 1 1 113 113 LEU HB3 H 1 1.86 0.01 . 1 . . . . 111 LEU HB3 . 6966 1 921 . 1 1 113 113 LEU HG H 1 1.68 0.01 . 1 . . . . 111 LEU HG . 6966 1 922 . 1 1 113 113 LEU HD11 H 1 1.07 0.01 . 2 . . . . 111 LEU HD1 . 6966 1 923 . 1 1 113 113 LEU HD12 H 1 1.07 0.01 . 2 . . . . 111 LEU HD1 . 6966 1 924 . 1 1 113 113 LEU HD13 H 1 1.07 0.01 . 2 . . . . 111 LEU HD1 . 6966 1 925 . 1 1 113 113 LEU HD21 H 1 0.97 0.01 . 2 . . . . 111 LEU HD2 . 6966 1 926 . 1 1 113 113 LEU HD22 H 1 0.97 0.01 . 2 . . . . 111 LEU HD2 . 6966 1 927 . 1 1 113 113 LEU HD23 H 1 0.97 0.01 . 2 . . . . 111 LEU HD2 . 6966 1 928 . 1 1 113 113 LEU N N 15 117.0 0.1 . 1 . . . . 111 LEU N . 6966 1 929 . 1 1 114 114 ARG H H 1 7.87 0.01 . 1 . . . . 112 ARG H . 6966 1 930 . 1 1 114 114 ARG HA H 1 4.20 0.01 . 1 . . . . 112 ARG HA . 6966 1 931 . 1 1 114 114 ARG HB2 H 1 2.09 0.01 . 1 . . . . 112 ARG HB2 . 6966 1 932 . 1 1 114 114 ARG HB3 H 1 2.09 0.01 . 1 . . . . 112 ARG HB3 . 6966 1 933 . 1 1 114 114 ARG HG2 H 1 1.91 0.01 . 2 . . . . 112 ARG HG2 . 6966 1 934 . 1 1 114 114 ARG HG3 H 1 1.64 0.01 . 2 . . . . 112 ARG HG3 . 6966 1 935 . 1 1 114 114 ARG HD2 H 1 3.21 0.01 . 2 . . . . 112 ARG HD2 . 6966 1 936 . 1 1 114 114 ARG HD3 H 1 3.12 0.01 . 2 . . . . 112 ARG HD3 . 6966 1 937 . 1 1 114 114 ARG HE H 1 9.13 0.01 . 1 . . . . 112 ARG HE . 6966 1 938 . 1 1 114 114 ARG N N 15 122.1 0.1 . 1 . . . . 112 ARG N . 6966 1 939 . 1 1 114 114 ARG NE N 15 86.0 0.1 . 1 . . . . 112 ARG NE . 6966 1 940 . 1 1 115 115 ALA H H 1 7.28 0.01 . 1 . . . . 113 ALA H . 6966 1 941 . 1 1 115 115 ALA HA H 1 4.29 0.01 . 1 . . . . 113 ALA HA . 6966 1 942 . 1 1 115 115 ALA HB1 H 1 1.50 0.01 . 1 . . . . 113 ALA HB . 6966 1 943 . 1 1 115 115 ALA HB2 H 1 1.50 0.01 . 1 . . . . 113 ALA HB . 6966 1 944 . 1 1 115 115 ALA HB3 H 1 1.50 0.01 . 1 . . . . 113 ALA HB . 6966 1 945 . 1 1 115 115 ALA N N 15 117.7 0.1 . 1 . . . . 113 ALA N . 6966 1 946 . 1 1 116 116 LYS H H 1 7.15 0.01 . 1 . . . . 114 LYS H . 6966 1 947 . 1 1 116 116 LYS HA H 1 4.15 0.01 . 1 . . . . 114 LYS HA . 6966 1 948 . 1 1 116 116 LYS HB2 H 1 1.66 0.01 . 1 . . . . 114 LYS HB2 . 6966 1 949 . 1 1 116 116 LYS HB3 H 1 1.66 0.01 . 1 . . . . 114 LYS HB3 . 6966 1 950 . 1 1 116 116 LYS HG2 H 1 1.50 0.01 . 2 . . . . 114 LYS HG2 . 6966 1 951 . 1 1 116 116 LYS HG3 H 1 1.37 0.01 . 2 . . . . 114 LYS HG3 . 6966 1 952 . 1 1 116 116 LYS HD2 H 1 1.65 0.01 . 1 . . . . 114 LYS HD2 . 6966 1 953 . 1 1 116 116 LYS HD3 H 1 1.65 0.01 . 1 . . . . 114 LYS HD3 . 6966 1 954 . 1 1 116 116 LYS HE2 H 1 2.94 0.01 . 1 . . . . 114 LYS HE2 . 6966 1 955 . 1 1 116 116 LYS HE3 H 1 2.94 0.01 . 1 . . . . 114 LYS HE3 . 6966 1 956 . 1 1 116 116 LYS N N 15 116.7 0.1 . 1 . . . . 114 LYS N . 6966 1 957 . 1 1 117 117 LYS H H 1 7.95 0.01 . 1 . . . . 115 LYS H . 6966 1 958 . 1 1 117 117 LYS HA H 1 3.66 0.01 . 1 . . . . 115 LYS HA . 6966 1 959 . 1 1 117 117 LYS HB2 H 1 1.71 0.01 . 1 . . . . 115 LYS HB2 . 6966 1 960 . 1 1 117 117 LYS HB3 H 1 1.71 0.01 . 1 . . . . 115 LYS HB3 . 6966 1 961 . 1 1 117 117 LYS HG2 H 1 1.37 0.01 . 1 . . . . 115 LYS HG2 . 6966 1 962 . 1 1 117 117 LYS HG3 H 1 1.37 0.01 . 1 . . . . 115 LYS HG3 . 6966 1 963 . 1 1 117 117 LYS HD2 H 1 1.69 0.01 . 1 . . . . 115 LYS HD2 . 6966 1 964 . 1 1 117 117 LYS HD3 H 1 1.69 0.01 . 1 . . . . 115 LYS HD3 . 6966 1 965 . 1 1 117 117 LYS HE2 H 1 3.03 0.01 . 1 . . . . 115 LYS HE2 . 6966 1 966 . 1 1 117 117 LYS HE3 H 1 3.03 0.01 . 1 . . . . 115 LYS HE3 . 6966 1 967 . 1 1 117 117 LYS N N 15 116.3 0.1 . 1 . . . . 115 LYS N . 6966 1 968 . 1 1 118 118 LEU H H 1 4.35 0.01 . 1 . . . . 116 LEU H . 6966 1 969 . 1 1 118 118 LEU HA H 1 4.56 0.01 . 1 . . . . 116 LEU HA . 6966 1 970 . 1 1 118 118 LEU HB2 H 1 1.39 0.01 . 1 . . . . 116 LEU HB2 . 6966 1 971 . 1 1 118 118 LEU HB3 H 1 1.39 0.01 . 1 . . . . 116 LEU HB3 . 6966 1 972 . 1 1 118 118 LEU HG H 1 1.12 0.01 . 1 . . . . 116 LEU HG . 6966 1 973 . 1 1 118 118 LEU HD11 H 1 0.77 0.01 . 2 . . . . 116 LEU HD1 . 6966 1 974 . 1 1 118 118 LEU HD12 H 1 0.77 0.01 . 2 . . . . 116 LEU HD1 . 6966 1 975 . 1 1 118 118 LEU HD13 H 1 0.77 0.01 . 2 . . . . 116 LEU HD1 . 6966 1 976 . 1 1 118 118 LEU HD21 H 1 0.62 0.01 . 2 . . . . 116 LEU HD2 . 6966 1 977 . 1 1 118 118 LEU HD22 H 1 0.62 0.01 . 2 . . . . 116 LEU HD2 . 6966 1 978 . 1 1 118 118 LEU HD23 H 1 0.62 0.01 . 2 . . . . 116 LEU HD2 . 6966 1 979 . 1 1 118 118 LEU N N 15 117.7 0.1 . 1 . . . . 116 LEU N . 6966 1 980 . 1 1 119 119 THR H H 1 8.48 0.01 . 1 . . . . 117 THR H . 6966 1 981 . 1 1 119 119 THR HA H 1 4.69 0.01 . 1 . . . . 117 THR HA . 6966 1 982 . 1 1 119 119 THR HB H 1 3.61 0.01 . 1 . . . . 117 THR HB . 6966 1 983 . 1 1 119 119 THR HG21 H 1 1.28 0.01 . 1 . . . . 117 THR HG2 . 6966 1 984 . 1 1 119 119 THR HG22 H 1 1.28 0.01 . 1 . . . . 117 THR HG2 . 6966 1 985 . 1 1 119 119 THR HG23 H 1 1.28 0.01 . 1 . . . . 117 THR HG2 . 6966 1 986 . 1 1 119 119 THR N N 15 111.8 0.1 . 1 . . . . 117 THR N . 6966 1 987 . 1 1 120 120 PRO HA H 1 4.13 0.01 . 1 . . . . 118 PRO HA . 6966 1 988 . 1 1 120 120 PRO HB2 H 1 1.97 0.01 . 2 . . . . 118 PRO HB2 . 6966 1 989 . 1 1 120 120 PRO HB3 H 1 1.55 0.01 . 2 . . . . 118 PRO HB3 . 6966 1 990 . 1 1 120 120 PRO HG2 H 1 2.13 0.01 . 2 . . . . 118 PRO HG2 . 6966 1 991 . 1 1 120 120 PRO HG3 H 1 1.93 0.01 . 2 . . . . 118 PRO HG3 . 6966 1 992 . 1 1 120 120 PRO HD2 H 1 3.83 0.01 . 1 . . . . 118 PRO HD2 . 6966 1 993 . 1 1 120 120 PRO HD3 H 1 3.83 0.01 . 1 . . . . 118 PRO HD3 . 6966 1 994 . 1 1 121 121 GLN H H 1 7.78 0.01 . 1 . . . . 119 GLN H . 6966 1 995 . 1 1 121 121 GLN HA H 1 4.24 0.01 . 1 . . . . 119 GLN HA . 6966 1 996 . 1 1 121 121 GLN HB2 H 1 2.13 0.01 . 2 . . . . 119 GLN HB2 . 6966 1 997 . 1 1 121 121 GLN HB3 H 1 2.02 0.01 . 2 . . . . 119 GLN HB3 . 6966 1 998 . 1 1 121 121 GLN HG2 H 1 2.58 0.01 . 2 . . . . 119 GLN HG2 . 6966 1 999 . 1 1 121 121 GLN HG3 H 1 2.45 0.01 . 2 . . . . 119 GLN HG3 . 6966 1 1000 . 1 1 121 121 GLN HE21 H 1 7.48 0.01 . 2 . . . . 119 GLN HE21 . 6966 1 1001 . 1 1 121 121 GLN HE22 H 1 6.76 0.01 . 2 . . . . 119 GLN HE22 . 6966 1 1002 . 1 1 121 121 GLN N N 15 115.1 0.1 . 1 . . . . 119 GLN N . 6966 1 1003 . 1 1 121 121 GLN NE2 N 15 111.6 0.1 . 1 . . . . 119 GLN NE2 . 6966 1 1004 . 1 1 122 122 GLN H H 1 7.89 0.01 . 1 . . . . 120 GLN H . 6966 1 1005 . 1 1 122 122 GLN HA H 1 4.24 0.01 . 1 . . . . 120 GLN HA . 6966 1 1006 . 1 1 122 122 GLN HB2 H 1 2.08 0.01 . 1 . . . . 120 GLN HB2 . 6966 1 1007 . 1 1 122 122 GLN HB3 H 1 2.08 0.01 . 1 . . . . 120 GLN HB3 . 6966 1 1008 . 1 1 122 122 GLN HG2 H 1 2.50 0.01 . 1 . . . . 120 GLN HG2 . 6966 1 1009 . 1 1 122 122 GLN HG3 H 1 2.50 0.01 . 1 . . . . 120 GLN HG3 . 6966 1 1010 . 1 1 122 122 GLN HE21 H 1 7.53 0.01 . 2 . . . . 120 GLN HE21 . 6966 1 1011 . 1 1 122 122 GLN HE22 H 1 6.76 0.01 . 2 . . . . 120 GLN HE22 . 6966 1 1012 . 1 1 122 122 GLN N N 15 121.0 0.1 . 1 . . . . 120 GLN N . 6966 1 1013 . 1 1 122 122 GLN NE2 N 15 111.1 0.1 . 1 . . . . 120 GLN NE2 . 6966 1 1014 . 1 1 123 123 VAL H H 1 8.12 0.01 . 1 . . . . 121 VAL H . 6966 1 1015 . 1 1 123 123 VAL HA H 1 3.52 0.01 . 1 . . . . 121 VAL HA . 6966 1 1016 . 1 1 123 123 VAL HB H 1 2.58 0.01 . 1 . . . . 121 VAL HB . 6966 1 1017 . 1 1 123 123 VAL HG11 H 1 1.05 0.01 . 1 . . . . 121 VAL HG1 . 6966 1 1018 . 1 1 123 123 VAL HG12 H 1 1.05 0.01 . 1 . . . . 121 VAL HG1 . 6966 1 1019 . 1 1 123 123 VAL HG13 H 1 1.05 0.01 . 1 . . . . 121 VAL HG1 . 6966 1 1020 . 1 1 123 123 VAL HG21 H 1 1.05 0.01 . 1 . . . . 121 VAL HG2 . 6966 1 1021 . 1 1 123 123 VAL HG22 H 1 1.05 0.01 . 1 . . . . 121 VAL HG2 . 6966 1 1022 . 1 1 123 123 VAL HG23 H 1 1.05 0.01 . 1 . . . . 121 VAL HG2 . 6966 1 1023 . 1 1 123 123 VAL N N 15 124.0 0.1 . 1 . . . . 121 VAL N . 6966 1 1024 . 1 1 124 124 LEU H H 1 7.71 0.01 . 1 . . . . 122 LEU H . 6966 1 1025 . 1 1 124 124 LEU HA H 1 4.20 0.01 . 1 . . . . 122 LEU HA . 6966 1 1026 . 1 1 124 124 LEU HB2 H 1 2.36 0.01 . 2 . . . . 122 LEU HB2 . 6966 1 1027 . 1 1 124 124 LEU HB3 H 1 2.00 0.01 . 2 . . . . 122 LEU HB3 . 6966 1 1028 . 1 1 124 124 LEU HG H 1 1.68 0.01 . 1 . . . . 122 LEU HG . 6966 1 1029 . 1 1 124 124 LEU HD11 H 1 1.24 0.01 . 2 . . . . 122 LEU HD1 . 6966 1 1030 . 1 1 124 124 LEU HD12 H 1 1.24 0.01 . 2 . . . . 122 LEU HD1 . 6966 1 1031 . 1 1 124 124 LEU HD13 H 1 1.24 0.01 . 2 . . . . 122 LEU HD1 . 6966 1 1032 . 1 1 124 124 LEU HD21 H 1 1.05 0.01 . 2 . . . . 122 LEU HD2 . 6966 1 1033 . 1 1 124 124 LEU HD22 H 1 1.05 0.01 . 2 . . . . 122 LEU HD2 . 6966 1 1034 . 1 1 124 124 LEU HD23 H 1 1.05 0.01 . 2 . . . . 122 LEU HD2 . 6966 1 1035 . 1 1 124 124 LEU N N 15 122.4 0.1 . 1 . . . . 122 LEU N . 6966 1 1036 . 1 1 125 125 THR H H 1 7.81 0.01 . 1 . . . . 123 THR H . 6966 1 1037 . 1 1 125 125 THR HA H 1 3.88 0.01 . 1 . . . . 123 THR HA . 6966 1 1038 . 1 1 125 125 THR HB H 1 4.51 0.01 . 1 . . . . 123 THR HB . 6966 1 1039 . 1 1 125 125 THR HG21 H 1 1.32 0.01 . 1 . . . . 123 THR HG2 . 6966 1 1040 . 1 1 125 125 THR HG22 H 1 1.32 0.01 . 1 . . . . 123 THR HG2 . 6966 1 1041 . 1 1 125 125 THR HG23 H 1 1.32 0.01 . 1 . . . . 123 THR HG2 . 6966 1 1042 . 1 1 125 125 THR N N 15 115.8 0.1 . 1 . . . . 123 THR N . 6966 1 1043 . 1 1 126 126 GLU H H 1 7.88 0.01 . 1 . . . . 124 GLU H . 6966 1 1044 . 1 1 126 126 GLU HA H 1 4.11 0.01 . 1 . . . . 124 GLU HA . 6966 1 1045 . 1 1 126 126 GLU HB2 H 1 2.33 0.01 . 2 . . . . 124 GLU HB2 . 6966 1 1046 . 1 1 126 126 GLU HB3 H 1 2.06 0.01 . 2 . . . . 124 GLU HB3 . 6966 1 1047 . 1 1 126 126 GLU HG2 H 1 2.55 0.01 . 1 . . . . 124 GLU HG2 . 6966 1 1048 . 1 1 126 126 GLU HG3 H 1 2.55 0.01 . 1 . . . . 124 GLU HG3 . 6966 1 1049 . 1 1 126 126 GLU N N 15 121.0 0.1 . 1 . . . . 124 GLU N . 6966 1 1050 . 1 1 127 127 ARG H H 1 8.49 0.01 . 1 . . . . 125 ARG H . 6966 1 1051 . 1 1 127 127 ARG HA H 1 3.11 0.01 . 1 . . . . 125 ARG HA . 6966 1 1052 . 1 1 127 127 ARG HB2 H 1 2.40 0.01 . 1 . . . . 125 ARG HB2 . 6966 1 1053 . 1 1 127 127 ARG HB3 H 1 2.40 0.01 . 1 . . . . 125 ARG HB3 . 6966 1 1054 . 1 1 127 127 ARG HG2 H 1 2.02 0.01 . 9 . . . . 125 ARG HG2 . 6966 1 1055 . 1 1 127 127 ARG HG3 H 1 1.90 0.01 . 9 . . . . 125 ARG HG3 . 6966 1 1056 . 1 1 127 127 ARG HD2 H 1 3.57 0.01 . 2 . . . . 125 ARG HD2 . 6966 1 1057 . 1 1 127 127 ARG HD3 H 1 3.30 0.01 . 2 . . . . 125 ARG HD3 . 6966 1 1058 . 1 1 127 127 ARG HE H 1 10.33 0.01 . 1 . . . . 125 ARG HE . 6966 1 1059 . 1 1 127 127 ARG N N 15 124.5 0.1 . 1 . . . . 125 ARG N . 6966 1 1060 . 1 1 127 127 ARG NE N 15 89.0 0.1 . 1 . . . . 125 ARG NE . 6966 1 1061 . 1 1 128 128 LYS H H 1 8.28 0.01 . 1 . . . . 126 LYS H . 6966 1 1062 . 1 1 128 128 LYS HA H 1 4.24 0.01 . 1 . . . . 126 LYS HA . 6966 1 1063 . 1 1 128 128 LYS HB2 H 1 2.06 0.01 . 2 . . . . 126 LYS HB2 . 6966 1 1064 . 1 1 128 128 LYS HB3 H 1 2.00 0.01 . 2 . . . . 126 LYS HB3 . 6966 1 1065 . 1 1 128 128 LYS HG2 H 1 1.60 0.01 . 1 . . . . 126 LYS HG2 . 6966 1 1066 . 1 1 128 128 LYS HG3 H 1 1.60 0.01 . 1 . . . . 126 LYS HG3 . 6966 1 1067 . 1 1 128 128 LYS HD2 H 1 1.84 0.01 . 2 . . . . 126 LYS HD2 . 6966 1 1068 . 1 1 128 128 LYS HD3 H 1 1.78 0.01 . 2 . . . . 126 LYS HD3 . 6966 1 1069 . 1 1 128 128 LYS HE2 H 1 3.07 0.01 . 1 . . . . 126 LYS HE2 . 6966 1 1070 . 1 1 128 128 LYS HE3 H 1 3.07 0.01 . 1 . . . . 126 LYS HE3 . 6966 1 1071 . 1 1 128 128 LYS N N 15 117.9 0.1 . 1 . . . . 126 LYS N . 6966 1 1072 . 1 1 129 129 LYS H H 1 7.93 0.01 . 1 . . . . 127 LYS H . 6966 1 1073 . 1 1 129 129 LYS HA H 1 4.11 0.01 . 1 . . . . 127 LYS HA . 6966 1 1074 . 1 1 129 129 LYS HB2 H 1 2.04 0.01 . 2 . . . . 127 LYS HB2 . 6966 1 1075 . 1 1 129 129 LYS HB3 H 1 1.99 0.01 . 2 . . . . 127 LYS HB3 . 6966 1 1076 . 1 1 129 129 LYS HG2 H 1 1.50 0.01 . 1 . . . . 127 LYS HG2 . 6966 1 1077 . 1 1 129 129 LYS HG3 H 1 1.50 0.01 . 1 . . . . 127 LYS HG3 . 6966 1 1078 . 1 1 129 129 LYS HD2 H 1 1.77 0.01 . 1 . . . . 127 LYS HD2 . 6966 1 1079 . 1 1 129 129 LYS HD3 H 1 1.77 0.01 . 1 . . . . 127 LYS HD3 . 6966 1 1080 . 1 1 129 129 LYS HE2 H 1 2.87 0.01 . 1 . . . . 127 LYS HE2 . 6966 1 1081 . 1 1 129 129 LYS HE3 H 1 2.87 0.01 . 1 . . . . 127 LYS HE3 . 6966 1 1082 . 1 1 129 129 LYS N N 15 120.7 0.1 . 1 . . . . 127 LYS N . 6966 1 1083 . 1 1 130 130 LEU H H 1 7.57 0.01 . 1 . . . . 128 LEU H . 6966 1 1084 . 1 1 130 130 LEU HA H 1 4.29 0.01 . 1 . . . . 128 LEU HA . 6966 1 1085 . 1 1 130 130 LEU HB2 H 1 2.05 0.01 . 2 . . . . 128 LEU HB2 . 6966 1 1086 . 1 1 130 130 LEU HB3 H 1 1.46 0.01 . 2 . . . . 128 LEU HB3 . 6966 1 1087 . 1 1 130 130 LEU HG H 1 1.97 0.01 . 1 . . . . 128 LEU HG . 6966 1 1088 . 1 1 130 130 LEU HD11 H 1 0.79 0.01 . 2 . . . . 128 LEU HD1 . 6966 1 1089 . 1 1 130 130 LEU HD12 H 1 0.79 0.01 . 2 . . . . 128 LEU HD1 . 6966 1 1090 . 1 1 130 130 LEU HD13 H 1 0.79 0.01 . 2 . . . . 128 LEU HD1 . 6966 1 1091 . 1 1 130 130 LEU HD21 H 1 0.70 0.01 . 2 . . . . 128 LEU HD2 . 6966 1 1092 . 1 1 130 130 LEU HD22 H 1 0.70 0.01 . 2 . . . . 128 LEU HD2 . 6966 1 1093 . 1 1 130 130 LEU HD23 H 1 0.70 0.01 . 2 . . . . 128 LEU HD2 . 6966 1 1094 . 1 1 130 130 LEU N N 15 116.5 0.1 . 1 . . . . 128 LEU N . 6966 1 1095 . 1 1 131 131 GLY H H 1 7.86 0.01 . 1 . . . . 129 GLY H . 6966 1 1096 . 1 1 131 131 GLY HA2 H 1 4.24 0.01 . 2 . . . . 129 GLY HA2 . 6966 1 1097 . 1 1 131 131 GLY HA3 H 1 3.79 0.01 . 2 . . . . 129 GLY HA3 . 6966 1 1098 . 1 1 131 131 GLY N N 15 103.9 0.1 . 1 . . . . 129 GLY N . 6966 1 1099 . 1 1 132 132 LEU H H 1 7.16 0.01 . 1 . . . . 130 LEU H . 6966 1 1100 . 1 1 132 132 LEU HA H 1 4.51 0.01 . 1 . . . . 130 LEU HA . 6966 1 1101 . 1 1 132 132 LEU HB2 H 1 1.75 0.01 . 1 . . . . 130 LEU HB2 . 6966 1 1102 . 1 1 132 132 LEU HB3 H 1 1.75 0.01 . 1 . . . . 130 LEU HB3 . 6966 1 1103 . 1 1 132 132 LEU HG H 1 1.60 0.01 . 1 . . . . 130 LEU HG . 6966 1 1104 . 1 1 132 132 LEU HD11 H 1 0.92 0.01 . 2 . . . . 130 LEU HD1 . 6966 1 1105 . 1 1 132 132 LEU HD12 H 1 0.92 0.01 . 2 . . . . 130 LEU HD1 . 6966 1 1106 . 1 1 132 132 LEU HD13 H 1 0.92 0.01 . 2 . . . . 130 LEU HD1 . 6966 1 1107 . 1 1 132 132 LEU HD21 H 1 0.90 0.01 . 2 . . . . 130 LEU HD2 . 6966 1 1108 . 1 1 132 132 LEU HD22 H 1 0.90 0.01 . 2 . . . . 130 LEU HD2 . 6966 1 1109 . 1 1 132 132 LEU HD23 H 1 0.90 0.01 . 2 . . . . 130 LEU HD2 . 6966 1 1110 . 1 1 132 132 LEU N N 15 120.0 0.1 . 1 . . . . 130 LEU N . 6966 1 1111 . 1 1 133 133 LYS H H 1 8.55 0.01 . 1 . . . . 131 LYS H . 6966 1 1112 . 1 1 133 133 LYS HA H 1 4.24 0.01 . 1 . . . . 131 LYS HA . 6966 1 1113 . 1 1 133 133 LYS HB2 H 1 1.75 0.01 . 2 . . . . 131 LYS HB2 . 6966 1 1114 . 1 1 133 133 LYS HB3 H 1 1.69 0.01 . 2 . . . . 131 LYS HB3 . 6966 1 1115 . 1 1 133 133 LYS HG2 H 1 1.49 0.01 . 2 . . . . 131 LYS HG2 . 6966 1 1116 . 1 1 133 133 LYS HG3 H 1 1.46 0.01 . 2 . . . . 131 LYS HG3 . 6966 1 1117 . 1 1 133 133 LYS HD2 H 1 1.85 0.01 . 1 . . . . 131 LYS HD2 . 6966 1 1118 . 1 1 133 133 LYS HD3 H 1 1.85 0.01 . 1 . . . . 131 LYS HD3 . 6966 1 1119 . 1 1 133 133 LYS HE2 H 1 3.03 0.01 . 1 . . . . 131 LYS HE2 . 6966 1 1120 . 1 1 133 133 LYS HE3 H 1 3.03 0.01 . 1 . . . . 131 LYS HE3 . 6966 1 1121 . 1 1 133 133 LYS N N 15 130.3 0.1 . 1 . . . . 131 LYS N . 6966 1 1122 . 2 2 1 1 HEM HAA1 H 1 4.34 0.01 . 2 . . . . . . HAA1 . 6966 1 1123 . 2 2 1 1 HEM HAA2 H 1 3.66 0.01 . 2 . . . . . . HAA2 . 6966 1 1124 . 2 2 1 1 HEM HAB H 1 4.97 0.01 . 1 . . . . . . HAB . 6966 1 1125 . 2 2 1 1 HEM HAC H 1 6.02 0.01 . 1 . . . . . . HAC . 6966 1 1126 . 2 2 1 1 HEM HAD1 H 1 4.36 0.01 . 9 . . . . . . HAD1 . 6966 1 1127 . 2 2 1 1 HEM HAD2 H 1 4.10 0.01 . 2 . . . . . . HAD2 . 6966 1 1128 . 2 2 1 1 HEM HBA1 H 1 3.22 0.01 . 2 . . . . . . HBA1 . 6966 1 1129 . 2 2 1 1 HEM HBA2 H 1 2.87 0.01 . 2 . . . . . . HBA2 . 6966 1 1130 . 2 2 1 1 HEM HBB H 1 0.88 0.01 . 1 . . . . . . HBB . 6966 1 1131 . 2 2 1 1 HEM HBC H 1 2.41 0.01 . 1 . . . . . . HBC . 6966 1 1132 . 2 2 1 1 HEM HBD1 H 1 2.91 0.01 . 2 . . . . . . HBD1 . 6966 1 1133 . 2 2 1 1 HEM HBD2 H 1 2.58 0.01 . 2 . . . . . . HBD2 . 6966 1 1134 . 2 2 1 1 HEM H2D H 1 12.38 0.01 . 1 . . . . . . H2D . 6966 1 1135 . 2 2 1 1 HEM HMA H 1 3.05 0.01 . 1 . . . . . . HMA . 6966 1 1136 . 2 2 1 1 HEM HMB H 1 3.54 0.01 . 1 . . . . . . HMB . 6966 1 1137 . 2 2 1 1 HEM HMC H 1 3.93 0.01 . 1 . . . . . . HMC . 6966 1 1138 . 2 2 1 1 HEM HMD H 1 3.82 0.01 . 1 . . . . . . HMD . 6966 1 1139 . 2 2 1 1 HEM HHA H 1 9.30 0.01 . 1 . . . . . . HHA . 6966 1 1140 . 2 2 1 1 HEM HHB H 1 9.13 0.01 . 1 . . . . . . HHB . 6966 1 1141 . 2 2 1 1 HEM HHC H 1 9.62 0.01 . 1 . . . . . . HHC . 6966 1 1142 . 2 2 1 1 HEM HHD H 1 9.86 0.01 . 1 . . . . . . HHD . 6966 1 stop_ save_