data_4444 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4444 _Entry.Title ; 1H, 13C and 15N chemical shift assignments and secondary structure of Halobacterium salinarum ferredoxin ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-10-20 _Entry.Accession_date 1999-10-20 _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 Kristian Schweimer . . . 4444 2 Bianca-Lucia Marg . . . 4444 3 Dieter Oesterhelt . . . 4444 4 Paul Roesch . . . 4444 5 Heinrich Sticht . . . 4444 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4444 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 519 4444 '13C chemical shifts' 349 4444 '15N chemical shifts' 111 4444 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 . . 2008-07-28 1999-10-20 update BMRB 'Updating non-standard residue' 4444 1 . . 2000-04-03 1999-10-20 original author . 4444 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4444 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Sequence-specific 1H, 13C and 15N resonance assignments and secondary structure of [2Fe-2S] ferredoxin from Halobacterium salinarum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue . _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 347 _Citation.Page_last 348 _Citation.Year 2000 _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 Kristian Schweimer . . . 4444 1 2 Bianca-Lucia Marg . . . 4444 1 3 Dieter Oesterhelt . . . 4444 1 4 Paul Roesch . . . 4444 1 5 Heinrich Sticht . . . 4444 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Fdx _Assembly.Sf_category assembly _Assembly.Sf_framecode Fdx _Assembly.Entry_ID 4444 _Assembly.ID 1 _Assembly.Name Ferredoxin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4444 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 'HsFdx monomer' 1 $HsFdx . . . native . . . . . 4444 1 2 2Fe-2S 2 $FES . . . native . . . . . 4444 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 iron-sulfur single . 1 . 1 CYS 63 63 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 4444 1 2 iron-sulfur single . 1 . 1 CYS 68 68 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 4444 1 3 iron-sulfur single . 1 . 1 CYS 71 71 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 4444 1 4 iron-sulfur single . 1 . 1 CYS 102 102 SG . 2 . 2 FES 1 1 FE . . . . . . . . . . 4444 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Ferredoxin system 4444 1 Fdx abbreviation 4444 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HsFdx _Entity.Sf_category entity _Entity.Sf_framecode HsFdx _Entity.Entry_ID 4444 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'halobacterium salinarum ferredoxin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PTVEYLNYETLDDQGWDMDD DDLFEKAADAGLDGEDYGTM EVAEGEYILEAAEAQGYDWP FSCRAGACANCASIVKEGEI DMDMQQILSDEEVEEKDVRL TCIGSPAADEVKIVYNAXHL DYLQNRVI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all 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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1E0Z . "[2fe-2s]-Ferredoxin From Halobacterium Salinarum" . . . . . 100.00 128 100.00 100.00 2.95e-85 . . . . 4444 1 2 no PDB 1E10 . "[2fe-2s]-Ferredoxin From Halobacterium Salinarum" . . . . . 99.22 128 99.21 99.21 3.44e-84 . . . . 4444 1 3 no EMBL CAA48224 . "ferredoxin [Halobacterium salinarum]" . . . . . 100.00 129 99.22 99.22 1.63e-85 . . . . 4444 1 4 no EMBL CAP14708 . "ferredoxin (2Fe-2S) [Halobacterium salinarum R1]" . . . . . 100.00 129 99.22 99.22 1.63e-85 . . . . 4444 1 5 no GB AAG20406 . "ferredoxin [Halobacterium sp. NRC-1]" . . . . . 100.00 129 99.22 99.22 1.63e-85 . . . . 4444 1 6 no PRF 0407261A . ferredoxin . . . . . 100.00 128 99.22 99.22 2.45e-85 . . . . 4444 1 7 no PRF 1916400A . "2Fe2S ferredoxin" . . . . . 100.00 129 99.22 99.22 1.63e-85 . . . . 4444 1 8 no REF WP_010903707 . "ferredoxin [Halobacterium salinarum]" . . . . . 100.00 129 99.22 99.22 1.63e-85 . . . . 4444 1 9 no SP P00216 . "RecName: Full=Ferredoxin" . . . . . 100.00 129 99.22 99.22 1.63e-85 . . . . 4444 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'halobacterium salinarum ferredoxin' common 4444 1 HsFdx abbreviation 4444 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 . PRO . 4444 1 2 . THR . 4444 1 3 . VAL . 4444 1 4 . GLU . 4444 1 5 . TYR . 4444 1 6 . LEU . 4444 1 7 . ASN . 4444 1 8 . TYR . 4444 1 9 . GLU . 4444 1 10 . THR . 4444 1 11 . LEU . 4444 1 12 . ASP . 4444 1 13 . ASP . 4444 1 14 . GLN . 4444 1 15 . GLY . 4444 1 16 . TRP . 4444 1 17 . ASP . 4444 1 18 . MET . 4444 1 19 . ASP . 4444 1 20 . ASP . 4444 1 21 . ASP . 4444 1 22 . ASP . 4444 1 23 . LEU . 4444 1 24 . PHE . 4444 1 25 . GLU . 4444 1 26 . LYS . 4444 1 27 . ALA . 4444 1 28 . ALA . 4444 1 29 . ASP . 4444 1 30 . ALA . 4444 1 31 . GLY . 4444 1 32 . LEU . 4444 1 33 . ASP . 4444 1 34 . GLY . 4444 1 35 . GLU . 4444 1 36 . ASP . 4444 1 37 . TYR . 4444 1 38 . GLY . 4444 1 39 . THR . 4444 1 40 . MET . 4444 1 41 . GLU . 4444 1 42 . VAL . 4444 1 43 . ALA . 4444 1 44 . GLU . 4444 1 45 . GLY . 4444 1 46 . GLU . 4444 1 47 . TYR . 4444 1 48 . ILE . 4444 1 49 . LEU . 4444 1 50 . GLU . 4444 1 51 . ALA . 4444 1 52 . ALA . 4444 1 53 . GLU . 4444 1 54 . ALA . 4444 1 55 . GLN . 4444 1 56 . GLY . 4444 1 57 . TYR . 4444 1 58 . ASP . 4444 1 59 . TRP . 4444 1 60 . PRO . 4444 1 61 . PHE . 4444 1 62 . SER . 4444 1 63 . CYS . 4444 1 64 . ARG . 4444 1 65 . ALA . 4444 1 66 . GLY . 4444 1 67 . ALA . 4444 1 68 . CYS . 4444 1 69 . ALA . 4444 1 70 . ASN . 4444 1 71 . CYS . 4444 1 72 . ALA . 4444 1 73 . SER . 4444 1 74 . ILE . 4444 1 75 . VAL . 4444 1 76 . LYS . 4444 1 77 . GLU . 4444 1 78 . GLY . 4444 1 79 . GLU . 4444 1 80 . ILE . 4444 1 81 . ASP . 4444 1 82 . MET . 4444 1 83 . ASP . 4444 1 84 . MET . 4444 1 85 . GLN . 4444 1 86 . GLN . 4444 1 87 . ILE . 4444 1 88 . LEU . 4444 1 89 . SER . 4444 1 90 . ASP . 4444 1 91 . GLU . 4444 1 92 . GLU . 4444 1 93 . VAL . 4444 1 94 . GLU . 4444 1 95 . GLU . 4444 1 96 . LYS . 4444 1 97 . ASP . 4444 1 98 . VAL . 4444 1 99 . ARG . 4444 1 100 . LEU . 4444 1 101 . THR . 4444 1 102 . CYS . 4444 1 103 . ILE . 4444 1 104 . GLY . 4444 1 105 . SER . 4444 1 106 . PRO . 4444 1 107 . ALA . 4444 1 108 . ALA . 4444 1 109 . ASP . 4444 1 110 . GLU . 4444 1 111 . VAL . 4444 1 112 . LYS . 4444 1 113 . ILE . 4444 1 114 . VAL . 4444 1 115 . TYR . 4444 1 116 . ASN . 4444 1 117 . ALA . 4444 1 118 . ALY . 4444 1 119 . HIS . 4444 1 120 . LEU . 4444 1 121 . ASP . 4444 1 122 . TYR . 4444 1 123 . LEU . 4444 1 124 . GLN . 4444 1 125 . ASN . 4444 1 126 . ARG . 4444 1 127 . VAL . 4444 1 128 . ILE . 4444 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 . PRO 1 1 4444 1 . THR 2 2 4444 1 . VAL 3 3 4444 1 . GLU 4 4 4444 1 . TYR 5 5 4444 1 . LEU 6 6 4444 1 . ASN 7 7 4444 1 . TYR 8 8 4444 1 . GLU 9 9 4444 1 . THR 10 10 4444 1 . LEU 11 11 4444 1 . ASP 12 12 4444 1 . ASP 13 13 4444 1 . GLN 14 14 4444 1 . GLY 15 15 4444 1 . TRP 16 16 4444 1 . ASP 17 17 4444 1 . MET 18 18 4444 1 . ASP 19 19 4444 1 . ASP 20 20 4444 1 . ASP 21 21 4444 1 . ASP 22 22 4444 1 . LEU 23 23 4444 1 . PHE 24 24 4444 1 . GLU 25 25 4444 1 . LYS 26 26 4444 1 . ALA 27 27 4444 1 . ALA 28 28 4444 1 . ASP 29 29 4444 1 . ALA 30 30 4444 1 . GLY 31 31 4444 1 . LEU 32 32 4444 1 . ASP 33 33 4444 1 . GLY 34 34 4444 1 . GLU 35 35 4444 1 . ASP 36 36 4444 1 . TYR 37 37 4444 1 . GLY 38 38 4444 1 . THR 39 39 4444 1 . MET 40 40 4444 1 . GLU 41 41 4444 1 . VAL 42 42 4444 1 . ALA 43 43 4444 1 . GLU 44 44 4444 1 . GLY 45 45 4444 1 . GLU 46 46 4444 1 . TYR 47 47 4444 1 . ILE 48 48 4444 1 . LEU 49 49 4444 1 . GLU 50 50 4444 1 . ALA 51 51 4444 1 . ALA 52 52 4444 1 . GLU 53 53 4444 1 . ALA 54 54 4444 1 . GLN 55 55 4444 1 . GLY 56 56 4444 1 . TYR 57 57 4444 1 . ASP 58 58 4444 1 . TRP 59 59 4444 1 . PRO 60 60 4444 1 . PHE 61 61 4444 1 . SER 62 62 4444 1 . CYS 63 63 4444 1 . ARG 64 64 4444 1 . ALA 65 65 4444 1 . GLY 66 66 4444 1 . ALA 67 67 4444 1 . CYS 68 68 4444 1 . ALA 69 69 4444 1 . ASN 70 70 4444 1 . CYS 71 71 4444 1 . ALA 72 72 4444 1 . SER 73 73 4444 1 . ILE 74 74 4444 1 . VAL 75 75 4444 1 . LYS 76 76 4444 1 . GLU 77 77 4444 1 . GLY 78 78 4444 1 . GLU 79 79 4444 1 . ILE 80 80 4444 1 . ASP 81 81 4444 1 . MET 82 82 4444 1 . ASP 83 83 4444 1 . MET 84 84 4444 1 . GLN 85 85 4444 1 . GLN 86 86 4444 1 . ILE 87 87 4444 1 . LEU 88 88 4444 1 . SER 89 89 4444 1 . ASP 90 90 4444 1 . GLU 91 91 4444 1 . GLU 92 92 4444 1 . VAL 93 93 4444 1 . GLU 94 94 4444 1 . GLU 95 95 4444 1 . LYS 96 96 4444 1 . ASP 97 97 4444 1 . VAL 98 98 4444 1 . ARG 99 99 4444 1 . LEU 100 100 4444 1 . THR 101 101 4444 1 . CYS 102 102 4444 1 . ILE 103 103 4444 1 . GLY 104 104 4444 1 . SER 105 105 4444 1 . PRO 106 106 4444 1 . ALA 107 107 4444 1 . ALA 108 108 4444 1 . ASP 109 109 4444 1 . GLU 110 110 4444 1 . VAL 111 111 4444 1 . LYS 112 112 4444 1 . ILE 113 113 4444 1 . VAL 114 114 4444 1 . TYR 115 115 4444 1 . ASN 116 116 4444 1 . ALA 117 117 4444 1 . ALY 118 118 4444 1 . HIS 119 119 4444 1 . LEU 120 120 4444 1 . ASP 121 121 4444 1 . TYR 122 122 4444 1 . LEU 123 123 4444 1 . GLN 124 124 4444 1 . ASN 125 125 4444 1 . ARG 126 126 4444 1 . VAL 127 127 4444 1 . ILE 128 128 4444 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 4444 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FES _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID FES _Entity.Nonpolymer_comp_label $chem_comp_FES _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . FES . 4444 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 4444 _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 $HsFdx . 2242 organism . 'Halobacterium salinarum' 'Halobacterium salinarum' . . Archaea Euryarchaeota Halobacterium salinarum . . . . . . . . . . . . . . . . . . . . . 4444 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 4444 _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 $HsFdx . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4444 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 4444 _Chem_comp.ID ALY _Chem_comp.Provenance . _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ALY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-08-18 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code ALY _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 LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1E6I _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 10:13:56 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 O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 4444 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4444 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 4444 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4444 ALY CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4444 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 4444 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 4444 ALY 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 N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 4444 ALY '(2S)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4444 ALY 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 OH . OH . . O . . N 0 . . . . no no . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 4444 ALY CH . CH . . C . . N 0 . . . . no no . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 4444 ALY CH3 . CH3 . . C . . N 0 . . . . no no . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 4444 ALY NZ . NZ . . N . . N 0 . . . . no no . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 4444 ALY CE . CE . . C . . N 0 . . . . no no . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 4444 ALY CD . CD . . C . . N 0 . . . . no no . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 4444 ALY CG . CG . . C . . N 0 . . . . no no . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 4444 ALY CB . CB . . C . . N 0 . . . . no no . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 4444 ALY CA . CA . . C . . S 0 . . . . no no . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 4444 ALY N . N . . N . . N 0 . . . . no no . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 4444 ALY C . C . . C . . N 0 . . . . no no . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 4444 ALY O . O . . O . . N 0 . . . . no no . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 4444 ALY OXT . OXT . . O . . N 0 . . . . no yes . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 4444 ALY HH31 . HH31 . . H . . N 0 . . . . no no . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 4444 ALY HH32 . HH32 . . H . . N 0 . . . . no no . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 4444 ALY HH33 . HH33 . . H . . N 0 . . . . no no . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 4444 ALY HZ . HZ . . H . . N 0 . . . . no no . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 4444 ALY HE3 . HE3 . . H . . N 0 . . . . no no . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 4444 ALY HE2 . HE2 . . H . . N 0 . . . . no no . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 4444 ALY HD3 . HD3 . . H . . N 0 . . . . no no . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 4444 ALY HD2 . HD2 . . H . . N 0 . . . . no no . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 4444 ALY HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 4444 ALY HG2 . HG2 . . H . . N 0 . . . . no no . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 4444 ALY HB3 . HB3 . . H . . N 0 . . . . no no . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 4444 ALY HB2 . HB2 . . H . . N 0 . . . . no no . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 4444 ALY HCA . HCA . . H . . N 0 . . . . no no . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 4444 ALY H . H . . H . . N 0 . . . . no no . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 4444 ALY H2 . H2 . . H . . N 0 . . . . no yes . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 4444 ALY HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 4444 ALY 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 . DOUB OH CH no N 1 . 4444 ALY 2 . SING CH CH3 no N 2 . 4444 ALY 3 . SING CH NZ no N 3 . 4444 ALY 4 . SING CH3 HH31 no N 4 . 4444 ALY 5 . SING CH3 HH32 no N 5 . 4444 ALY 6 . SING CH3 HH33 no N 6 . 4444 ALY 7 . SING NZ CE no N 7 . 4444 ALY 8 . SING NZ HZ no N 8 . 4444 ALY 9 . SING CE CD no N 9 . 4444 ALY 10 . SING CE HE3 no N 10 . 4444 ALY 11 . SING CE HE2 no N 11 . 4444 ALY 12 . SING CD CG no N 12 . 4444 ALY 13 . SING CD HD3 no N 13 . 4444 ALY 14 . SING CD HD2 no N 14 . 4444 ALY 15 . SING CG CB no N 15 . 4444 ALY 16 . SING CG HG3 no N 16 . 4444 ALY 17 . SING CG HG2 no N 17 . 4444 ALY 18 . SING CB CA no N 18 . 4444 ALY 19 . SING CB HB3 no N 19 . 4444 ALY 20 . SING CB HB2 no N 20 . 4444 ALY 21 . SING CA N no N 21 . 4444 ALY 22 . SING CA C no N 22 . 4444 ALY 23 . SING CA HCA no N 23 . 4444 ALY 24 . SING N H no N 24 . 4444 ALY 25 . SING N H2 no N 25 . 4444 ALY 26 . DOUB C O no N 26 . 4444 ALY 27 . SING C OXT no N 27 . 4444 ALY 28 . SING OXT HXT no N 28 . 4444 ALY stop_ save_ save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 4444 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FES _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 10:04:10 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 4444 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 4444 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 4444 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4444 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 4444 FES InChI=1S/2Fe.2S InChI InChI 1.03 4444 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 4444 FES stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 4444 FES 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4444 FES stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 4444 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 4444 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 4444 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 4444 FES stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE1 S1 no N 1 . 4444 FES 2 . SING FE1 S2 no N 2 . 4444 FES 3 . SING FE2 S1 no N 3 . 4444 FES 4 . SING FE2 S2 no N 4 . 4444 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4444 _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 'halobacterium salinarum ferredoxin' '[U-99% 13C; U-99% 15N]' . . 1 $HsFdx . . 0.9 . . mM . . . . 4444 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4444 _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 'halobacterium salinarum ferredoxin' '[U-99% 15N]' . . 1 $HsFdx . . 1.0 . . mM . . . . 4444 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4444 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'halobacterium salinarum ferredoxin' . . . 1 $HsFdx . . 0.8 . . mM . . . . 4444 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4444 _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 6.5 0.2 n/a 4444 1 temperature 288 1 K 4444 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 4444 _Software.ID 1 _Software.Name NMRView _Software.Version 4.0.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; spectrum visualization for resonance assignments ; 4444 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4444 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4444 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 4444 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4444 _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 . . 1 $NMR_applied_experiment . . . . . . . . . . . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4444 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 4444 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; HNCO HNCA HNCACB CBCA(CO)NH HNHA HBHA(CO)NH HCCH-COSY HCCH-TOCSY 1H-15N-HSQC 1H-13C CT-HSQC ; save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4444 _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 4444 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4444 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4444 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4444 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4444 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 PRO HA H 1 4.60 0.02 . . . . . . . . . . 4444 1 2 . 1 1 1 1 PRO C C 13 171.38 0.15 . . . . . . . . . . 4444 1 3 . 1 1 1 1 PRO CA C 13 63.31 0.15 . . . . . . . . . . 4444 1 4 . 1 1 1 1 PRO CB C 13 32.10 0.15 . . . . . . . . . . 4444 1 5 . 1 1 2 2 THR H H 1 8.87 0.02 . . . . . . . . . . 4444 1 6 . 1 1 2 2 THR HA H 1 4.96 0.02 . . . . . . . . . . 4444 1 7 . 1 1 2 2 THR HB H 1 4.08 0.02 . . . . . . . . . . 4444 1 8 . 1 1 2 2 THR HG21 H 1 1.21 0.02 . . . . . . . . . . 4444 1 9 . 1 1 2 2 THR HG22 H 1 1.21 0.02 . . . . . . . . . . 4444 1 10 . 1 1 2 2 THR HG23 H 1 1.21 0.02 . . . . . . . . . . 4444 1 11 . 1 1 2 2 THR C C 13 173.36 0.15 . . . . . . . . . . 4444 1 12 . 1 1 2 2 THR CA C 13 62.03 0.15 . . . . . . . . . . 4444 1 13 . 1 1 2 2 THR CB C 13 70.71 0.15 . . . . . . . . . . 4444 1 14 . 1 1 2 2 THR CG2 C 13 21.90 0.15 . . . . . . . . . . 4444 1 15 . 1 1 2 2 THR N N 15 119.16 0.1 . . . . . . . . . . 4444 1 16 . 1 1 3 3 VAL H H 1 9.38 0.02 . . . . . . . . . . 4444 1 17 . 1 1 3 3 VAL HA H 1 4.91 0.02 . . . . . . . . . . 4444 1 18 . 1 1 3 3 VAL HB H 1 2.11 0.02 . . . . . . . . . . 4444 1 19 . 1 1 3 3 VAL HG11 H 1 1.00 0.02 . . . . . . . . . . 4444 1 20 . 1 1 3 3 VAL HG12 H 1 1.00 0.02 . . . . . . . . . . 4444 1 21 . 1 1 3 3 VAL HG13 H 1 1.00 0.02 . . . . . . . . . . 4444 1 22 . 1 1 3 3 VAL HG21 H 1 0.87 0.02 . . . . . . . . . . 4444 1 23 . 1 1 3 3 VAL HG22 H 1 0.87 0.02 . . . . . . . . . . 4444 1 24 . 1 1 3 3 VAL HG23 H 1 0.87 0.02 . . . . . . . . . . 4444 1 25 . 1 1 3 3 VAL C C 13 173.63 0.15 . . . . . . . . . . 4444 1 26 . 1 1 3 3 VAL CA C 13 61.04 0.15 . . . . . . . . . . 4444 1 27 . 1 1 3 3 VAL CB C 13 33.93 0.15 . . . . . . . . . . 4444 1 28 . 1 1 3 3 VAL N N 15 126.26 0.1 . . . . . . . . . . 4444 1 29 . 1 1 4 4 GLU H H 1 9.35 0.02 . . . . . . . . . . 4444 1 30 . 1 1 4 4 GLU HA H 1 5.28 0.02 . . . . . . . . . . 4444 1 31 . 1 1 4 4 GLU HB2 H 1 1.89 0.02 . . . . . . . . . . 4444 1 32 . 1 1 4 4 GLU HB3 H 1 1.89 0.02 . . . . . . . . . . 4444 1 33 . 1 1 4 4 GLU HG2 H 1 2.26 0.02 . . . . . . . . . . 4444 1 34 . 1 1 4 4 GLU HG3 H 1 2.26 0.02 . . . . . . . . . . 4444 1 35 . 1 1 4 4 GLU C C 13 174.66 0.15 . . . . . . . . . . 4444 1 36 . 1 1 4 4 GLU CA C 13 54.28 0.15 . . . . . . . . . . 4444 1 37 . 1 1 4 4 GLU CB C 13 31.99 0.15 . . . . . . . . . . 4444 1 38 . 1 1 4 4 GLU N N 15 133.73 0.1 . . . . . . . . . . 4444 1 39 . 1 1 5 5 TYR H H 1 8.64 0.02 . . . . . . . . . . 4444 1 40 . 1 1 5 5 TYR HA H 1 6.43 0.02 . . . . . . . . . . 4444 1 41 . 1 1 5 5 TYR HB2 H 1 2.70 0.02 . . . . . . . . . . 4444 1 42 . 1 1 5 5 TYR HB3 H 1 3.10 0.02 . . . . . . . . . . 4444 1 43 . 1 1 5 5 TYR HD1 H 1 6.80 0.02 . . . . . . . . . . 4444 1 44 . 1 1 5 5 TYR HD2 H 1 6.80 0.02 . . . . . . . . . . 4444 1 45 . 1 1 5 5 TYR HE1 H 1 6.73 0.02 . . . . . . . . . . 4444 1 46 . 1 1 5 5 TYR HE2 H 1 6.73 0.02 . . . . . . . . . . 4444 1 47 . 1 1 5 5 TYR C C 13 172.80 0.15 . . . . . . . . . . 4444 1 48 . 1 1 5 5 TYR CA C 13 54.52 0.15 . . . . . . . . . . 4444 1 49 . 1 1 5 5 TYR CB C 13 44.12 0.15 . . . . . . . . . . 4444 1 50 . 1 1 5 5 TYR N N 15 123.93 0.1 . . . . . . . . . . 4444 1 51 . 1 1 6 6 LEU H H 1 8.33 0.02 . . . . . . . . . . 4444 1 52 . 1 1 6 6 LEU HA H 1 5.76 0.02 . . . . . . . . . . 4444 1 53 . 1 1 6 6 LEU HB2 H 1 1.46 0.02 . . . . . . . . . . 4444 1 54 . 1 1 6 6 LEU HB3 H 1 1.46 0.02 . . . . . . . . . . 4444 1 55 . 1 1 6 6 LEU HD11 H 1 0.43 0.02 . . . . . . . . . . 4444 1 56 . 1 1 6 6 LEU HD12 H 1 0.43 0.02 . . . . . . . . . . 4444 1 57 . 1 1 6 6 LEU HD13 H 1 0.43 0.02 . . . . . . . . . . 4444 1 58 . 1 1 6 6 LEU HD21 H 1 1.17 0.02 . . . . . . . . . . 4444 1 59 . 1 1 6 6 LEU HD22 H 1 1.17 0.02 . . . . . . . . . . 4444 1 60 . 1 1 6 6 LEU HD23 H 1 1.17 0.02 . . . . . . . . . . 4444 1 61 . 1 1 6 6 LEU C C 13 176.03 0.15 . . . . . . . . . . 4444 1 62 . 1 1 6 6 LEU CA C 13 53.26 0.15 . . . . . . . . . . 4444 1 63 . 1 1 6 6 LEU CB C 13 48.41 0.15 . . . . . . . . . . 4444 1 64 . 1 1 6 6 LEU CD1 C 13 27.11 0.15 . . . . . . . . . . 4444 1 65 . 1 1 6 6 LEU CD2 C 13 23.80 0.15 . . . . . . . . . . 4444 1 66 . 1 1 6 6 LEU N N 15 118.58 0.1 . . . . . . . . . . 4444 1 67 . 1 1 7 7 ASN H H 1 9.36 0.02 . . . . . . . . . . 4444 1 68 . 1 1 7 7 ASN HA H 1 3.21 0.02 . . . . . . . . . . 4444 1 69 . 1 1 7 7 ASN HB2 H 1 3.42 0.02 . . . . . . . . . . 4444 1 70 . 1 1 7 7 ASN HB3 H 1 2.97 0.02 . . . . . . . . . . 4444 1 71 . 1 1 7 7 ASN HD21 H 1 7.43 0.02 . . . . . . . . . . 4444 1 72 . 1 1 7 7 ASN HD22 H 1 7.92 0.02 . . . . . . . . . . 4444 1 73 . 1 1 7 7 ASN C C 13 176.00 0.15 . . . . . . . . . . 4444 1 74 . 1 1 7 7 ASN CA C 13 53.52 0.15 . . . . . . . . . . 4444 1 75 . 1 1 7 7 ASN CB C 13 38.33 0.15 . . . . . . . . . . 4444 1 76 . 1 1 7 7 ASN N N 15 127.41 0.1 . . . . . . . . . . 4444 1 77 . 1 1 7 7 ASN ND2 N 15 113.83 0.1 . . . . . . . . . . 4444 1 78 . 1 1 8 8 TYR H H 1 9.03 0.02 . . . . . . . . . . 4444 1 79 . 1 1 8 8 TYR HA H 1 3.72 0.02 . . . . . . . . . . 4444 1 80 . 1 1 8 8 TYR HB2 H 1 2.68 0.02 . . . . . . . . . . 4444 1 81 . 1 1 8 8 TYR HB3 H 1 2.96 0.02 . . . . . . . . . . 4444 1 82 . 1 1 8 8 TYR HD1 H 1 6.79 0.02 . . . . . . . . . . 4444 1 83 . 1 1 8 8 TYR HD2 H 1 6.79 0.02 . . . . . . . . . . 4444 1 84 . 1 1 8 8 TYR HE1 H 1 6.72 0.02 . . . . . . . . . . 4444 1 85 . 1 1 8 8 TYR HE2 H 1 6.72 0.02 . . . . . . . . . . 4444 1 86 . 1 1 8 8 TYR C C 13 177.24 0.15 . . . . . . . . . . 4444 1 87 . 1 1 8 8 TYR CA C 13 62.55 0.15 . . . . . . . . . . 4444 1 88 . 1 1 8 8 TYR CB C 13 40.69 0.15 . . . . . . . . . . 4444 1 89 . 1 1 8 8 TYR N N 15 131.21 0.1 . . . . . . . . . . 4444 1 90 . 1 1 9 9 GLU H H 1 8.13 0.02 . . . . . . . . . . 4444 1 91 . 1 1 9 9 GLU HA H 1 3.67 0.02 . . . . . . . . . . 4444 1 92 . 1 1 9 9 GLU HB2 H 1 2.33 0.02 . . . . . . . . . . 4444 1 93 . 1 1 9 9 GLU HB3 H 1 2.33 0.02 . . . . . . . . . . 4444 1 94 . 1 1 9 9 GLU C C 13 177.53 0.15 . . . . . . . . . . 4444 1 95 . 1 1 9 9 GLU CA C 13 59.22 0.15 . . . . . . . . . . 4444 1 96 . 1 1 9 9 GLU CB C 13 29.94 0.15 . . . . . . . . . . 4444 1 97 . 1 1 9 9 GLU N N 15 114.75 0.1 . . . . . . . . . . 4444 1 98 . 1 1 10 10 THR H H 1 7.61 0.02 . . . . . . . . . . 4444 1 99 . 1 1 10 10 THR HA H 1 3.88 0.02 . . . . . . . . . . 4444 1 100 . 1 1 10 10 THR HB H 1 4.10 0.02 . . . . . . . . . . 4444 1 101 . 1 1 10 10 THR HG21 H 1 1.25 0.02 . . . . . . . . . . 4444 1 102 . 1 1 10 10 THR HG22 H 1 1.25 0.02 . . . . . . . . . . 4444 1 103 . 1 1 10 10 THR HG23 H 1 1.25 0.02 . . . . . . . . . . 4444 1 104 . 1 1 10 10 THR C C 13 175.93 0.15 . . . . . . . . . . 4444 1 105 . 1 1 10 10 THR CA C 13 64.98 0.15 . . . . . . . . . . 4444 1 106 . 1 1 10 10 THR CB C 13 69.41 0.15 . . . . . . . . . . 4444 1 107 . 1 1 10 10 THR N N 15 113.61 0.1 . . . . . . . . . . 4444 1 108 . 1 1 11 11 LEU H H 1 7.25 0.02 . . . . . . . . . . 4444 1 109 . 1 1 11 11 LEU HA H 1 3.69 0.02 . . . . . . . . . . 4444 1 110 . 1 1 11 11 LEU HB2 H 1 1.55 0.02 . . . . . . . . . . 4444 1 111 . 1 1 11 11 LEU HB3 H 1 1.55 0.02 . . . . . . . . . . 4444 1 112 . 1 1 11 11 LEU HD11 H 1 0.78 0.02 . . . . . . . . . . 4444 1 113 . 1 1 11 11 LEU HD12 H 1 0.78 0.02 . . . . . . . . . . 4444 1 114 . 1 1 11 11 LEU HD13 H 1 0.78 0.02 . . . . . . . . . . 4444 1 115 . 1 1 11 11 LEU HD21 H 1 0.83 0.02 . . . . . . . . . . 4444 1 116 . 1 1 11 11 LEU HD22 H 1 0.83 0.02 . . . . . . . . . . 4444 1 117 . 1 1 11 11 LEU HD23 H 1 0.83 0.02 . . . . . . . . . . 4444 1 118 . 1 1 11 11 LEU C C 13 178.95 0.15 . . . . . . . . . . 4444 1 119 . 1 1 11 11 LEU CA C 13 60.21 0.15 . . . . . . . . . . 4444 1 120 . 1 1 11 11 LEU CB C 13 39.66 0.15 . . . . . . . . . . 4444 1 121 . 1 1 11 11 LEU CD1 C 13 26.00 0.15 . . . . . . . . . . 4444 1 122 . 1 1 11 11 LEU N N 15 121.41 0.1 . . . . . . . . . . 4444 1 123 . 1 1 12 12 ASP H H 1 7.93 0.02 . . . . . . . . . . 4444 1 124 . 1 1 12 12 ASP HA H 1 4.30 0.02 . . . . . . . . . . 4444 1 125 . 1 1 12 12 ASP HB2 H 1 2.47 0.02 . . . . . . . . . . 4444 1 126 . 1 1 12 12 ASP HB3 H 1 2.47 0.02 . . . . . . . . . . 4444 1 127 . 1 1 12 12 ASP C C 13 178.91 0.15 . . . . . . . . . . 4444 1 128 . 1 1 12 12 ASP CA C 13 57.31 0.15 . . . . . . . . . . 4444 1 129 . 1 1 12 12 ASP CB C 13 41.16 0.15 . . . . . . . . . . 4444 1 130 . 1 1 12 12 ASP N N 15 118.22 0.1 . . . . . . . . . . 4444 1 131 . 1 1 13 13 ASP H H 1 7.28 0.02 . . . . . . . . . . 4444 1 132 . 1 1 13 13 ASP HA H 1 4.21 0.02 . . . . . . . . . . 4444 1 133 . 1 1 13 13 ASP HB2 H 1 2.51 0.02 . . . . . . . . . . 4444 1 134 . 1 1 13 13 ASP HB3 H 1 2.51 0.02 . . . . . . . . . . 4444 1 135 . 1 1 13 13 ASP C C 13 177.84 0.15 . . . . . . . . . . 4444 1 136 . 1 1 13 13 ASP CA C 13 57.23 0.15 . . . . . . . . . . 4444 1 137 . 1 1 13 13 ASP CB C 13 41.43 0.15 . . . . . . . . . . 4444 1 138 . 1 1 13 13 ASP N N 15 118.98 0.1 . . . . . . . . . . 4444 1 139 . 1 1 14 14 GLN H H 1 7.32 0.02 . . . . . . . . . . 4444 1 140 . 1 1 14 14 GLN HA H 1 3.61 0.02 . . . . . . . . . . 4444 1 141 . 1 1 14 14 GLN HB3 H 1 0.40 0.02 . . . . . . . . . . 4444 1 142 . 1 1 14 14 GLN HG2 H 1 1.85 0.02 . . . . . . . . . . 4444 1 143 . 1 1 14 14 GLN HG3 H 1 1.85 0.02 . . . . . . . . . . 4444 1 144 . 1 1 14 14 GLN HE21 H 1 6.77 0.02 . . . . . . . . . . 4444 1 145 . 1 1 14 14 GLN HE22 H 1 7.11 0.02 . . . . . . . . . . 4444 1 146 . 1 1 14 14 GLN C C 13 171.00 0.15 . . . . . . . . . . 4444 1 147 . 1 1 14 14 GLN CA C 13 54.78 0.15 . . . . . . . . . . 4444 1 148 . 1 1 14 14 GLN CB C 13 26.70 0.15 . . . . . . . . . . 4444 1 149 . 1 1 14 14 GLN N N 15 113.92 0.1 . . . . . . . . . . 4444 1 150 . 1 1 14 14 GLN NE2 N 15 112.75 0.1 . . . . . . . . . . 4444 1 151 . 1 1 15 15 GLY H H 1 7.51 0.02 . . . . . . . . . . 4444 1 152 . 1 1 15 15 GLY HA2 H 1 3.90 0.02 . . . . . . . . . . 4444 1 153 . 1 1 15 15 GLY HA3 H 1 3.90 0.02 . . . . . . . . . . 4444 1 154 . 1 1 15 15 GLY C C 13 175.25 0.15 . . . . . . . . . . 4444 1 155 . 1 1 15 15 GLY CA C 13 46.15 0.15 . . . . . . . . . . 4444 1 156 . 1 1 15 15 GLY N N 15 108.37 0.1 . . . . . . . . . . 4444 1 157 . 1 1 16 16 TRP H H 1 7.92 0.02 . . . . . . . . . . 4444 1 158 . 1 1 16 16 TRP HA H 1 5.11 0.02 . . . . . . . . . . 4444 1 159 . 1 1 16 16 TRP HB2 H 1 2.87 0.02 . . . . . . . . . . 4444 1 160 . 1 1 16 16 TRP HB3 H 1 3.05 0.02 . . . . . . . . . . 4444 1 161 . 1 1 16 16 TRP HD1 H 1 6.97 0.02 . . . . . . . . . . 4444 1 162 . 1 1 16 16 TRP HE1 H 1 10.29 0.02 . . . . . . . . . . 4444 1 163 . 1 1 16 16 TRP HE3 H 1 6.56 0.02 . . . . . . . . . . 4444 1 164 . 1 1 16 16 TRP HZ2 H 1 6.96 0.02 . . . . . . . . . . 4444 1 165 . 1 1 16 16 TRP HZ3 H 1 6.82 0.02 . . . . . . . . . . 4444 1 166 . 1 1 16 16 TRP HH2 H 1 6.38 0.02 . . . . . . . . . . 4444 1 167 . 1 1 16 16 TRP C C 13 173.98 0.15 . . . . . . . . . . 4444 1 168 . 1 1 16 16 TRP CA C 13 53.48 0.15 . . . . . . . . . . 4444 1 169 . 1 1 16 16 TRP CB C 13 31.90 0.15 . . . . . . . . . . 4444 1 170 . 1 1 16 16 TRP N N 15 121.72 0.1 . . . . . . . . . . 4444 1 171 . 1 1 17 17 ASP H H 1 8.52 0.02 . . . . . . . . . . 4444 1 172 . 1 1 17 17 ASP HA H 1 4.93 0.02 . . . . . . . . . . 4444 1 173 . 1 1 17 17 ASP HB2 H 1 2.56 0.02 . . . . . . . . . . 4444 1 174 . 1 1 17 17 ASP HB3 H 1 2.81 0.02 . . . . . . . . . . 4444 1 175 . 1 1 17 17 ASP C C 13 175.98 0.15 . . . . . . . . . . 4444 1 176 . 1 1 17 17 ASP CA C 13 53.03 0.15 . . . . . . . . . . 4444 1 177 . 1 1 17 17 ASP CB C 13 45.80 0.15 . . . . . . . . . . 4444 1 178 . 1 1 17 17 ASP N N 15 121.81 0.1 . . . . . . . . . . 4444 1 179 . 1 1 18 18 MET H H 1 8.79 0.02 . . . . . . . . . . 4444 1 180 . 1 1 18 18 MET HA H 1 4.11 0.02 . . . . . . . . . . 4444 1 181 . 1 1 18 18 MET HB2 H 1 2.15 0.02 . . . . . . . . . . 4444 1 182 . 1 1 18 18 MET HB3 H 1 2.15 0.02 . . . . . . . . . . 4444 1 183 . 1 1 18 18 MET C C 13 175.90 0.15 . . . . . . . . . . 4444 1 184 . 1 1 18 18 MET CA C 13 57.87 0.15 . . . . . . . . . . 4444 1 185 . 1 1 18 18 MET CB C 13 33.54 0.15 . . . . . . . . . . 4444 1 186 . 1 1 18 18 MET N N 15 124.37 0.1 . . . . . . . . . . 4444 1 187 . 1 1 19 19 ASP H H 1 8.65 0.02 . . . . . . . . . . 4444 1 188 . 1 1 19 19 ASP HA H 1 4.76 0.02 . . . . . . . . . . 4444 1 189 . 1 1 19 19 ASP HB2 H 1 2.60 0.02 . . . . . . . . . . 4444 1 190 . 1 1 19 19 ASP HB3 H 1 2.89 0.02 . . . . . . . . . . 4444 1 191 . 1 1 19 19 ASP C C 13 176.45 0.15 . . . . . . . . . . 4444 1 192 . 1 1 19 19 ASP CA C 13 54.07 0.15 . . . . . . . . . . 4444 1 193 . 1 1 19 19 ASP CB C 13 40.82 0.15 . . . . . . . . . . 4444 1 194 . 1 1 19 19 ASP N N 15 115.71 0.1 . . . . . . . . . . 4444 1 195 . 1 1 20 20 ASP H H 1 7.93 0.02 . . . . . . . . . . 4444 1 196 . 1 1 20 20 ASP HA H 1 4.47 0.02 . . . . . . . . . . 4444 1 197 . 1 1 20 20 ASP HB2 H 1 2.75 0.02 . . . . . . . . . . 4444 1 198 . 1 1 20 20 ASP HB3 H 1 2.75 0.02 . . . . . . . . . . 4444 1 199 . 1 1 20 20 ASP C C 13 178.63 0.15 . . . . . . . . . . 4444 1 200 . 1 1 20 20 ASP CA C 13 55.46 0.15 . . . . . . . . . . 4444 1 201 . 1 1 20 20 ASP CB C 13 40.64 0.15 . . . . . . . . . . 4444 1 202 . 1 1 20 20 ASP N N 15 122.91 0.1 . . . . . . . . . . 4444 1 203 . 1 1 21 21 ASP H H 1 9.21 0.02 . . . . . . . . . . 4444 1 204 . 1 1 21 21 ASP HA H 1 4.48 0.02 . . . . . . . . . . 4444 1 205 . 1 1 21 21 ASP HB2 H 1 2.74 0.02 . . . . . . . . . . 4444 1 206 . 1 1 21 21 ASP HB3 H 1 2.74 0.02 . . . . . . . . . . 4444 1 207 . 1 1 21 21 ASP C C 13 176.80 0.15 . . . . . . . . . . 4444 1 208 . 1 1 21 21 ASP CA C 13 56.69 0.15 . . . . . . . . . . 4444 1 209 . 1 1 21 21 ASP CB C 13 40.72 0.15 . . . . . . . . . . 4444 1 210 . 1 1 21 21 ASP N N 15 127.99 0.1 . . . . . . . . . . 4444 1 211 . 1 1 22 22 ASP H H 1 8.51 0.02 . . . . . . . . . . 4444 1 212 . 1 1 22 22 ASP HA H 1 4.91 0.02 . . . . . . . . . . 4444 1 213 . 1 1 22 22 ASP HB2 H 1 2.56 0.02 . . . . . . . . . . 4444 1 214 . 1 1 22 22 ASP HB3 H 1 2.89 0.02 . . . . . . . . . . 4444 1 215 . 1 1 22 22 ASP C C 13 176.46 0.15 . . . . . . . . . . 4444 1 216 . 1 1 22 22 ASP CA C 13 52.27 0.15 . . . . . . . . . . 4444 1 217 . 1 1 22 22 ASP CB C 13 39.90 0.15 . . . . . . . . . . 4444 1 218 . 1 1 22 22 ASP N N 15 117.68 0.1 . . . . . . . . . . 4444 1 219 . 1 1 23 23 LEU H H 1 7.09 0.02 . . . . . . . . . . 4444 1 220 . 1 1 23 23 LEU HA H 1 3.24 0.02 . . . . . . . . . . 4444 1 221 . 1 1 23 23 LEU HB2 H 1 1.43 0.02 . . . . . . . . . . 4444 1 222 . 1 1 23 23 LEU HB3 H 1 1.71 0.02 . . . . . . . . . . 4444 1 223 . 1 1 23 23 LEU HD11 H 1 0.63 0.02 . . . . . . . . . . 4444 1 224 . 1 1 23 23 LEU HD12 H 1 0.63 0.02 . . . . . . . . . . 4444 1 225 . 1 1 23 23 LEU HD13 H 1 0.63 0.02 . . . . . . . . . . 4444 1 226 . 1 1 23 23 LEU HD21 H 1 0.73 0.02 . . . . . . . . . . 4444 1 227 . 1 1 23 23 LEU HD22 H 1 0.73 0.02 . . . . . . . . . . 4444 1 228 . 1 1 23 23 LEU HD23 H 1 0.73 0.02 . . . . . . . . . . 4444 1 229 . 1 1 23 23 LEU C C 13 176.51 0.15 . . . . . . . . . . 4444 1 230 . 1 1 23 23 LEU CA C 13 59.22 0.15 . . . . . . . . . . 4444 1 231 . 1 1 23 23 LEU CB C 13 43.19 0.15 . . . . . . . . . . 4444 1 232 . 1 1 23 23 LEU CD1 C 13 23.12 0.15 . . . . . . . . . . 4444 1 233 . 1 1 23 23 LEU CD2 C 13 25.66 0.15 . . . . . . . . . . 4444 1 234 . 1 1 23 23 LEU N N 15 120.23 0.1 . . . . . . . . . . 4444 1 235 . 1 1 24 24 PHE H H 1 8.34 0.02 . . . . . . . . . . 4444 1 236 . 1 1 24 24 PHE HA H 1 3.72 0.02 . . . . . . . . . . 4444 1 237 . 1 1 24 24 PHE HB2 H 1 2.81 0.02 . . . . . . . . . . 4444 1 238 . 1 1 24 24 PHE HB3 H 1 3.31 0.02 . . . . . . . . . . 4444 1 239 . 1 1 24 24 PHE HD1 H 1 7.47 0.02 . . . . . . . . . . 4444 1 240 . 1 1 24 24 PHE HD2 H 1 7.47 0.02 . . . . . . . . . . 4444 1 241 . 1 1 24 24 PHE HE1 H 1 7.18 0.02 . . . . . . . . . . 4444 1 242 . 1 1 24 24 PHE HE2 H 1 7.18 0.02 . . . . . . . . . . 4444 1 243 . 1 1 24 24 PHE HZ H 1 7.03 0.02 . . . . . . . . . . 4444 1 244 . 1 1 24 24 PHE C C 13 178.25 0.15 . . . . . . . . . . 4444 1 245 . 1 1 24 24 PHE CA C 13 62.48 0.15 . . . . . . . . . . 4444 1 246 . 1 1 24 24 PHE CB C 13 37.51 0.15 . . . . . . . . . . 4444 1 247 . 1 1 24 24 PHE N N 15 113.48 0.1 . . . . . . . . . . 4444 1 248 . 1 1 25 25 GLU H H 1 7.69 0.02 . . . . . . . . . . 4444 1 249 . 1 1 25 25 GLU HA H 1 3.92 0.02 . . . . . . . . . . 4444 1 250 . 1 1 25 25 GLU HB2 H 1 1.99 0.02 . . . . . . . . . . 4444 1 251 . 1 1 25 25 GLU HB3 H 1 1.99 0.02 . . . . . . . . . . 4444 1 252 . 1 1 25 25 GLU C C 13 179.17 0.15 . . . . . . . . . . 4444 1 253 . 1 1 25 25 GLU CA C 13 59.81 0.15 . . . . . . . . . . 4444 1 254 . 1 1 25 25 GLU CB C 13 29.13 0.15 . . . . . . . . . . 4444 1 255 . 1 1 25 25 GLU N N 15 123.33 0.1 . . . . . . . . . . 4444 1 256 . 1 1 26 26 LYS H H 1 7.90 0.02 . . . . . . . . . . 4444 1 257 . 1 1 26 26 LYS HA H 1 3.80 0.02 . . . . . . . . . . 4444 1 258 . 1 1 26 26 LYS HB2 H 1 0.80 0.02 . . . . . . . . . . 4444 1 259 . 1 1 26 26 LYS HB3 H 1 0.99 0.02 . . . . . . . . . . 4444 1 260 . 1 1 26 26 LYS C C 13 180.21 0.15 . . . . . . . . . . 4444 1 261 . 1 1 26 26 LYS CA C 13 59.49 0.15 . . . . . . . . . . 4444 1 262 . 1 1 26 26 LYS CB C 13 30.82 0.15 . . . . . . . . . . 4444 1 263 . 1 1 26 26 LYS N N 15 119.45 0.1 . . . . . . . . . . 4444 1 264 . 1 1 27 27 ALA H H 1 7.46 0.02 . . . . . . . . . . 4444 1 265 . 1 1 27 27 ALA HA H 1 3.82 0.02 . . . . . . . . . . 4444 1 266 . 1 1 27 27 ALA HB1 H 1 0.78 0.02 . . . . . . . . . . 4444 1 267 . 1 1 27 27 ALA HB2 H 1 0.78 0.02 . . . . . . . . . . 4444 1 268 . 1 1 27 27 ALA HB3 H 1 0.78 0.02 . . . . . . . . . . 4444 1 269 . 1 1 27 27 ALA C C 13 178.91 0.15 . . . . . . . . . . 4444 1 270 . 1 1 27 27 ALA CA C 13 55.26 0.15 . . . . . . . . . . 4444 1 271 . 1 1 27 27 ALA CB C 13 18.93 0.15 . . . . . . . . . . 4444 1 272 . 1 1 27 27 ALA N N 15 122.69 0.1 . . . . . . . . . . 4444 1 273 . 1 1 28 28 ALA H H 1 7.27 0.02 . . . . . . . . . . 4444 1 274 . 1 1 28 28 ALA HA H 1 3.80 0.02 . . . . . . . . . . 4444 1 275 . 1 1 28 28 ALA HB1 H 1 1.52 0.02 . . . . . . . . . . 4444 1 276 . 1 1 28 28 ALA HB2 H 1 1.52 0.02 . . . . . . . . . . 4444 1 277 . 1 1 28 28 ALA HB3 H 1 1.52 0.02 . . . . . . . . . . 4444 1 278 . 1 1 28 28 ALA C C 13 179.10 0.15 . . . . . . . . . . 4444 1 279 . 1 1 28 28 ALA CA C 13 54.93 0.15 . . . . . . . . . . 4444 1 280 . 1 1 28 28 ALA CB C 13 18.33 0.15 . . . . . . . . . . 4444 1 281 . 1 1 28 28 ALA N N 15 118.94 0.1 . . . . . . . . . . 4444 1 282 . 1 1 29 29 ASP H H 1 7.16 0.02 . . . . . . . . . . 4444 1 283 . 1 1 29 29 ASP HA H 1 4.89 0.02 . . . . . . . . . . 4444 1 284 . 1 1 29 29 ASP HB2 H 1 2.49 0.02 . . . . . . . . . . 4444 1 285 . 1 1 29 29 ASP HB3 H 1 2.79 0.02 . . . . . . . . . . 4444 1 286 . 1 1 29 29 ASP C C 13 176.90 0.15 . . . . . . . . . . 4444 1 287 . 1 1 29 29 ASP CA C 13 54.43 0.15 . . . . . . . . . . 4444 1 288 . 1 1 29 29 ASP CB C 13 42.26 0.15 . . . . . . . . . . 4444 1 289 . 1 1 29 29 ASP N N 15 116.49 0.1 . . . . . . . . . . 4444 1 290 . 1 1 30 30 ALA H H 1 7.38 0.02 . . . . . . . . . . 4444 1 291 . 1 1 30 30 ALA HA H 1 4.44 0.02 . . . . . . . . . . 4444 1 292 . 1 1 30 30 ALA HB1 H 1 1.66 0.02 . . . . . . . . . . 4444 1 293 . 1 1 30 30 ALA HB2 H 1 1.66 0.02 . . . . . . . . . . 4444 1 294 . 1 1 30 30 ALA HB3 H 1 1.66 0.02 . . . . . . . . . . 4444 1 295 . 1 1 30 30 ALA C C 13 177.48 0.15 . . . . . . . . . . 4444 1 296 . 1 1 30 30 ALA CA C 13 53.41 0.15 . . . . . . . . . . 4444 1 297 . 1 1 30 30 ALA CB C 13 19.66 0.15 . . . . . . . . . . 4444 1 298 . 1 1 30 30 ALA N N 15 121.17 0.1 . . . . . . . . . . 4444 1 299 . 1 1 31 31 GLY H H 1 8.36 0.02 . . . . . . . . . . 4444 1 300 . 1 1 31 31 GLY HA2 H 1 3.95 0.02 . . . . . . . . . . 4444 1 301 . 1 1 31 31 GLY HA3 H 1 3.95 0.02 . . . . . . . . . . 4444 1 302 . 1 1 31 31 GLY C C 13 175.80 0.15 . . . . . . . . . . 4444 1 303 . 1 1 31 31 GLY CA C 13 47.17 0.15 . . . . . . . . . . 4444 1 304 . 1 1 31 31 GLY N N 15 111.22 0.1 . . . . . . . . . . 4444 1 305 . 1 1 32 32 LEU H H 1 8.95 0.02 . . . . . . . . . . 4444 1 306 . 1 1 32 32 LEU HA H 1 4.39 0.02 . . . . . . . . . . 4444 1 307 . 1 1 32 32 LEU HB2 H 1 1.78 0.02 . . . . . . . . . . 4444 1 308 . 1 1 32 32 LEU HB3 H 1 2.01 0.02 . . . . . . . . . . 4444 1 309 . 1 1 32 32 LEU C C 13 178.02 0.15 . . . . . . . . . . 4444 1 310 . 1 1 32 32 LEU CA C 13 54.19 0.15 . . . . . . . . . . 4444 1 311 . 1 1 32 32 LEU CB C 13 43.16 0.15 . . . . . . . . . . 4444 1 312 . 1 1 32 32 LEU N N 15 120.97 0.1 . . . . . . . . . . 4444 1 313 . 1 1 33 33 ASP H H 1 9.56 0.02 . . . . . . . . . . 4444 1 314 . 1 1 33 33 ASP HA H 1 4.78 0.02 . . . . . . . . . . 4444 1 315 . 1 1 33 33 ASP HB2 H 1 2.90 0.02 . . . . . . . . . . 4444 1 316 . 1 1 33 33 ASP HB3 H 1 2.96 0.02 . . . . . . . . . . 4444 1 317 . 1 1 33 33 ASP C C 13 178.17 0.15 . . . . . . . . . . 4444 1 318 . 1 1 33 33 ASP CA C 13 54.78 0.15 . . . . . . . . . . 4444 1 319 . 1 1 33 33 ASP CB C 13 42.70 0.15 . . . . . . . . . . 4444 1 320 . 1 1 33 33 ASP N N 15 124.21 0.1 . . . . . . . . . . 4444 1 321 . 1 1 34 34 GLY H H 1 9.00 0.02 . . . . . . . . . . 4444 1 322 . 1 1 34 34 GLY HA2 H 1 4.51 0.02 . . . . . . . . . . 4444 1 323 . 1 1 34 34 GLY HA3 H 1 4.10 0.02 . . . . . . . . . . 4444 1 324 . 1 1 34 34 GLY C C 13 175.14 0.15 . . . . . . . . . . 4444 1 325 . 1 1 34 34 GLY CA C 13 46.91 0.15 . . . . . . . . . . 4444 1 326 . 1 1 34 34 GLY N N 15 111.30 0.1 . . . . . . . . . . 4444 1 327 . 1 1 35 35 GLU H H 1 9.11 0.02 . . . . . . . . . . 4444 1 328 . 1 1 35 35 GLU HA H 1 3.60 0.02 . . . . . . . . . . 4444 1 329 . 1 1 35 35 GLU HB2 H 1 2.05 0.02 . . . . . . . . . . 4444 1 330 . 1 1 35 35 GLU HB3 H 1 2.05 0.02 . . . . . . . . . . 4444 1 331 . 1 1 35 35 GLU HG2 H 1 2.44 0.02 . . . . . . . . . . 4444 1 332 . 1 1 35 35 GLU HG3 H 1 2.44 0.02 . . . . . . . . . . 4444 1 333 . 1 1 35 35 GLU C C 13 178.52 0.15 . . . . . . . . . . 4444 1 334 . 1 1 35 35 GLU CA C 13 59.10 0.15 . . . . . . . . . . 4444 1 335 . 1 1 35 35 GLU CB C 13 29.83 0.15 . . . . . . . . . . 4444 1 336 . 1 1 35 35 GLU CG C 13 37.60 0.15 . . . . . . . . . . 4444 1 337 . 1 1 35 35 GLU N N 15 119.92 0.1 . . . . . . . . . . 4444 1 338 . 1 1 36 36 ASP H H 1 8.07 0.02 . . . . . . . . . . 4444 1 339 . 1 1 36 36 ASP HA H 1 5.15 0.02 . . . . . . . . . . 4444 1 340 . 1 1 36 36 ASP HB2 H 1 2.98 0.02 . . . . . . . . . . 4444 1 341 . 1 1 36 36 ASP HB3 H 1 2.98 0.02 . . . . . . . . . . 4444 1 342 . 1 1 36 36 ASP C C 13 175.39 0.15 . . . . . . . . . . 4444 1 343 . 1 1 36 36 ASP CA C 13 56.74 0.15 . . . . . . . . . . 4444 1 344 . 1 1 36 36 ASP CB C 13 43.41 0.15 . . . . . . . . . . 4444 1 345 . 1 1 36 36 ASP N N 15 119.78 0.1 . . . . . . . . . . 4444 1 346 . 1 1 37 37 TYR H H 1 8.03 0.02 . . . . . . . . . . 4444 1 347 . 1 1 37 37 TYR HA H 1 5.39 0.02 . . . . . . . . . . 4444 1 348 . 1 1 37 37 TYR HB2 H 1 2.38 0.02 . . . . . . . . . . 4444 1 349 . 1 1 37 37 TYR HB3 H 1 3.36 0.02 . . . . . . . . . . 4444 1 350 . 1 1 37 37 TYR HD1 H 1 7.21 0.02 . . . . . . . . . . 4444 1 351 . 1 1 37 37 TYR HD2 H 1 7.21 0.02 . . . . . . . . . . 4444 1 352 . 1 1 37 37 TYR HE1 H 1 6.96 0.02 . . . . . . . . . . 4444 1 353 . 1 1 37 37 TYR HE2 H 1 6.96 0.02 . . . . . . . . . . 4444 1 354 . 1 1 37 37 TYR C C 13 172.79 0.15 . . . . . . . . . . 4444 1 355 . 1 1 37 37 TYR CA C 13 57.38 0.15 . . . . . . . . . . 4444 1 356 . 1 1 37 37 TYR CB C 13 43.15 0.15 . . . . . . . . . . 4444 1 357 . 1 1 37 37 TYR N N 15 120.68 0.1 . . . . . . . . . . 4444 1 358 . 1 1 38 38 GLY H H 1 6.23 0.02 . . . . . . . . . . 4444 1 359 . 1 1 38 38 GLY HA2 H 1 3.94 0.02 . . . . . . . . . . 4444 1 360 . 1 1 38 38 GLY HA3 H 1 3.07 0.02 . . . . . . . . . . 4444 1 361 . 1 1 38 38 GLY C C 13 182.18 0.15 . . . . . . . . . . 4444 1 362 . 1 1 38 38 GLY CA C 13 45.05 0.15 . . . . . . . . . . 4444 1 363 . 1 1 38 38 GLY N N 15 114.94 0.1 . . . . . . . . . . 4444 1 364 . 1 1 39 39 THR H H 1 8.00 0.02 . . . . . . . . . . 4444 1 365 . 1 1 39 39 THR HA H 1 5.52 0.02 . . . . . . . . . . 4444 1 366 . 1 1 39 39 THR HB H 1 3.89 0.02 . . . . . . . . . . 4444 1 367 . 1 1 39 39 THR HG21 H 1 1.08 0.02 . . . . . . . . . . 4444 1 368 . 1 1 39 39 THR HG22 H 1 1.08 0.02 . . . . . . . . . . 4444 1 369 . 1 1 39 39 THR HG23 H 1 1.08 0.02 . . . . . . . . . . 4444 1 370 . 1 1 39 39 THR C C 13 174.08 0.15 . . . . . . . . . . 4444 1 371 . 1 1 39 39 THR CA C 13 59.87 0.15 . . . . . . . . . . 4444 1 372 . 1 1 39 39 THR CB C 13 72.04 0.15 . . . . . . . . . . 4444 1 373 . 1 1 39 39 THR CG2 C 13 21.90 0.15 . . . . . . . . . . 4444 1 374 . 1 1 39 39 THR N N 15 109.66 0.1 . . . . . . . . . . 4444 1 375 . 1 1 40 40 MET H H 1 9.21 0.02 . . . . . . . . . . 4444 1 376 . 1 1 40 40 MET HA H 1 4.97 0.02 . . . . . . . . . . 4444 1 377 . 1 1 40 40 MET HB2 H 1 1.96 0.02 . . . . . . . . . . 4444 1 378 . 1 1 40 40 MET HB3 H 1 2.16 0.02 . . . . . . . . . . 4444 1 379 . 1 1 40 40 MET HG2 H 1 2.24 0.02 . . . . . . . . . . 4444 1 380 . 1 1 40 40 MET HG3 H 1 2.37 0.02 . . . . . . . . . . 4444 1 381 . 1 1 40 40 MET HE1 H 1 1.53 0.02 . . . . . . . . . . 4444 1 382 . 1 1 40 40 MET HE2 H 1 1.53 0.02 . . . . . . . . . . 4444 1 383 . 1 1 40 40 MET HE3 H 1 1.53 0.02 . . . . . . . . . . 4444 1 384 . 1 1 40 40 MET C C 13 173.86 0.15 . . . . . . . . . . 4444 1 385 . 1 1 40 40 MET CA C 13 54.49 0.15 . . . . . . . . . . 4444 1 386 . 1 1 40 40 MET CB C 13 36.18 0.15 . . . . . . . . . . 4444 1 387 . 1 1 40 40 MET CE C 13 18.60 0.15 . . . . . . . . . . 4444 1 388 . 1 1 40 40 MET N N 15 121.02 0.1 . . . . . . . . . . 4444 1 389 . 1 1 41 41 GLU H H 1 8.67 0.02 . . . . . . . . . . 4444 1 390 . 1 1 41 41 GLU HA H 1 4.90 0.02 . . . . . . . . . . 4444 1 391 . 1 1 41 41 GLU HB2 H 1 1.93 0.02 . . . . . . . . . . 4444 1 392 . 1 1 41 41 GLU HB3 H 1 1.93 0.02 . . . . . . . . . . 4444 1 393 . 1 1 41 41 GLU HG2 H 1 2.23 0.02 . . . . . . . . . . 4444 1 394 . 1 1 41 41 GLU HG3 H 1 2.23 0.02 . . . . . . . . . . 4444 1 395 . 1 1 41 41 GLU C C 13 176.10 0.15 . . . . . . . . . . 4444 1 396 . 1 1 41 41 GLU CA C 13 55.71 0.15 . . . . . . . . . . 4444 1 397 . 1 1 41 41 GLU CB C 13 30.25 0.15 . . . . . . . . . . 4444 1 398 . 1 1 41 41 GLU N N 15 124.12 0.1 . . . . . . . . . . 4444 1 399 . 1 1 42 42 VAL H H 1 8.73 0.02 . . . . . . . . . . 4444 1 400 . 1 1 42 42 VAL HA H 1 4.12 0.02 . . . . . . . . . . 4444 1 401 . 1 1 42 42 VAL HB H 1 1.64 0.02 . . . . . . . . . . 4444 1 402 . 1 1 42 42 VAL HG11 H 1 0.93 0.02 . . . . . . . . . . 4444 1 403 . 1 1 42 42 VAL HG12 H 1 0.93 0.02 . . . . . . . . . . 4444 1 404 . 1 1 42 42 VAL HG13 H 1 0.93 0.02 . . . . . . . . . . 4444 1 405 . 1 1 42 42 VAL HG21 H 1 0.81 0.02 . . . . . . . . . . 4444 1 406 . 1 1 42 42 VAL HG22 H 1 0.81 0.02 . . . . . . . . . . 4444 1 407 . 1 1 42 42 VAL HG23 H 1 0.81 0.02 . . . . . . . . . . 4444 1 408 . 1 1 42 42 VAL C C 13 174.48 0.15 . . . . . . . . . . 4444 1 409 . 1 1 42 42 VAL CA C 13 61.38 0.15 . . . . . . . . . . 4444 1 410 . 1 1 42 42 VAL CB C 13 35.45 0.15 . . . . . . . . . . 4444 1 411 . 1 1 42 42 VAL CG1 C 13 22.20 0.15 . . . . . . . . . . 4444 1 412 . 1 1 42 42 VAL CG2 C 13 22.70 0.15 . . . . . . . . . . 4444 1 413 . 1 1 42 42 VAL N N 15 126.97 0.1 . . . . . . . . . . 4444 1 414 . 1 1 43 43 ALA H H 1 9.06 0.02 . . . . . . . . . . 4444 1 415 . 1 1 43 43 ALA HA H 1 4.34 0.02 . . . . . . . . . . 4444 1 416 . 1 1 43 43 ALA HB1 H 1 1.37 0.02 . . . . . . . . . . 4444 1 417 . 1 1 43 43 ALA HB2 H 1 1.37 0.02 . . . . . . . . . . 4444 1 418 . 1 1 43 43 ALA HB3 H 1 1.37 0.02 . . . . . . . . . . 4444 1 419 . 1 1 43 43 ALA C C 13 178.01 0.15 . . . . . . . . . . 4444 1 420 . 1 1 43 43 ALA CA C 13 52.16 0.15 . . . . . . . . . . 4444 1 421 . 1 1 43 43 ALA CB C 13 19.25 0.15 . . . . . . . . . . 4444 1 422 . 1 1 43 43 ALA N N 15 131.58 0.1 . . . . . . . . . . 4444 1 423 . 1 1 44 44 GLU H H 1 8.72 0.02 . . . . . . . . . . 4444 1 424 . 1 1 44 44 GLU HA H 1 4.04 0.02 . . . . . . . . . . 4444 1 425 . 1 1 44 44 GLU HB2 H 1 1.96 0.02 . . . . . . . . . . 4444 1 426 . 1 1 44 44 GLU HB3 H 1 1.96 0.02 . . . . . . . . . . 4444 1 427 . 1 1 44 44 GLU HG2 H 1 2.29 0.02 . . . . . . . . . . 4444 1 428 . 1 1 44 44 GLU HG3 H 1 2.29 0.02 . . . . . . . . . . 4444 1 429 . 1 1 44 44 GLU C C 13 178.43 0.15 . . . . . . . . . . 4444 1 430 . 1 1 44 44 GLU CA C 13 59.17 0.15 . . . . . . . . . . 4444 1 431 . 1 1 44 44 GLU CB C 13 29.10 0.15 . . . . . . . . . . 4444 1 432 . 1 1 44 44 GLU N N 15 119.53 0.1 . . . . . . . . . . 4444 1 433 . 1 1 45 45 GLY H H 1 8.88 0.02 . . . . . . . . . . 4444 1 434 . 1 1 45 45 GLY HA2 H 1 4.03 0.02 . . . . . . . . . . 4444 1 435 . 1 1 45 45 GLY HA3 H 1 3.65 0.02 . . . . . . . . . . 4444 1 436 . 1 1 45 45 GLY C C 13 172.91 0.15 . . . . . . . . . . 4444 1 437 . 1 1 45 45 GLY CA C 13 45.32 0.15 . . . . . . . . . . 4444 1 438 . 1 1 45 45 GLY N N 15 113.46 0.1 . . . . . . . . . . 4444 1 439 . 1 1 46 46 GLU H H 1 7.84 0.02 . . . . . . . . . . 4444 1 440 . 1 1 46 46 GLU HA H 1 4.13 0.02 . . . . . . . . . . 4444 1 441 . 1 1 46 46 GLU HB2 H 1 1.74 0.02 . . . . . . . . . . 4444 1 442 . 1 1 46 46 GLU HB3 H 1 2.27 0.02 . . . . . . . . . . 4444 1 443 . 1 1 46 46 GLU C C 13 175.19 0.15 . . . . . . . . . . 4444 1 444 . 1 1 46 46 GLU CA C 13 54.96 0.15 . . . . . . . . . . 4444 1 445 . 1 1 46 46 GLU CB C 13 31.44 0.15 . . . . . . . . . . 4444 1 446 . 1 1 46 46 GLU N N 15 123.32 0.1 . . . . . . . . . . 4444 1 447 . 1 1 47 47 TYR H H 1 8.45 0.02 . . . . . . . . . . 4444 1 448 . 1 1 47 47 TYR HA H 1 5.14 0.02 . . . . . . . . . . 4444 1 449 . 1 1 47 47 TYR HB2 H 1 2.76 0.02 . . . . . . . . . . 4444 1 450 . 1 1 47 47 TYR HB3 H 1 3.16 0.02 . . . . . . . . . . 4444 1 451 . 1 1 47 47 TYR HD1 H 1 6.91 0.02 . . . . . . . . . . 4444 1 452 . 1 1 47 47 TYR HD2 H 1 6.91 0.02 . . . . . . . . . . 4444 1 453 . 1 1 47 47 TYR HE1 H 1 6.84 0.02 . . . . . . . . . . 4444 1 454 . 1 1 47 47 TYR HE2 H 1 6.84 0.02 . . . . . . . . . . 4444 1 455 . 1 1 47 47 TYR C C 13 178.79 0.15 . . . . . . . . . . 4444 1 456 . 1 1 47 47 TYR CA C 13 55.36 0.15 . . . . . . . . . . 4444 1 457 . 1 1 47 47 TYR CB C 13 38.31 0.15 . . . . . . . . . . 4444 1 458 . 1 1 47 47 TYR N N 15 122.48 0.1 . . . . . . . . . . 4444 1 459 . 1 1 48 48 ILE H H 1 9.11 0.02 . . . . . . . . . . 4444 1 460 . 1 1 48 48 ILE HA H 1 3.52 0.02 . . . . . . . . . . 4444 1 461 . 1 1 48 48 ILE HB H 1 1.80 0.02 . . . . . . . . . . 4444 1 462 . 1 1 48 48 ILE HG12 H 1 1.08 0.02 . . . . . . . . . . 4444 1 463 . 1 1 48 48 ILE HG13 H 1 2.16 0.02 . . . . . . . . . . 4444 1 464 . 1 1 48 48 ILE HD11 H 1 0.88 0.02 . . . . . . . . . . 4444 1 465 . 1 1 48 48 ILE HD12 H 1 0.88 0.02 . . . . . . . . . . 4444 1 466 . 1 1 48 48 ILE HD13 H 1 0.88 0.02 . . . . . . . . . . 4444 1 467 . 1 1 48 48 ILE C C 13 176.66 0.15 . . . . . . . . . . 4444 1 468 . 1 1 48 48 ILE CA C 13 66.12 0.15 . . . . . . . . . . 4444 1 469 . 1 1 48 48 ILE CB C 13 38.62 0.15 . . . . . . . . . . 4444 1 470 . 1 1 48 48 ILE CD1 C 13 14.20 0.15 . . . . . . . . . . 4444 1 471 . 1 1 48 48 ILE N N 15 123.01 0.1 . . . . . . . . . . 4444 1 472 . 1 1 49 49 LEU H H 1 7.93 0.02 . . . . . . . . . . 4444 1 473 . 1 1 49 49 LEU HA H 1 3.94 0.02 . . . . . . . . . . 4444 1 474 . 1 1 49 49 LEU HB2 H 1 2.27 0.02 . . . . . . . . . . 4444 1 475 . 1 1 49 49 LEU HB3 H 1 2.27 0.02 . . . . . . . . . . 4444 1 476 . 1 1 49 49 LEU HG H 1 1.07 0.02 . . . . . . . . . . 4444 1 477 . 1 1 49 49 LEU C C 13 177.09 0.15 . . . . . . . . . . 4444 1 478 . 1 1 49 49 LEU CA C 13 58.52 0.15 . . . . . . . . . . 4444 1 479 . 1 1 49 49 LEU CB C 13 42.57 0.15 . . . . . . . . . . 4444 1 480 . 1 1 49 49 LEU N N 15 117.24 0.1 . . . . . . . . . . 4444 1 481 . 1 1 50 50 GLU H H 1 6.58 0.02 . . . . . . . . . . 4444 1 482 . 1 1 50 50 GLU HA H 1 4.13 0.02 . . . . . . . . . . 4444 1 483 . 1 1 50 50 GLU HB2 H 1 2.17 0.02 . . . . . . . . . . 4444 1 484 . 1 1 50 50 GLU HB3 H 1 2.17 0.02 . . . . . . . . . . 4444 1 485 . 1 1 50 50 GLU C C 13 179.36 0.15 . . . . . . . . . . 4444 1 486 . 1 1 50 50 GLU CA C 13 59.08 0.15 . . . . . . . . . . 4444 1 487 . 1 1 50 50 GLU CB C 13 29.04 0.15 . . . . . . . . . . 4444 1 488 . 1 1 50 50 GLU N N 15 115.11 0.1 . . . . . . . . . . 4444 1 489 . 1 1 51 51 ALA H H 1 7.84 0.02 . . . . . . . . . . 4444 1 490 . 1 1 51 51 ALA HA H 1 4.13 0.02 . . . . . . . . . . 4444 1 491 . 1 1 51 51 ALA HB1 H 1 1.45 0.02 . . . . . . . . . . 4444 1 492 . 1 1 51 51 ALA HB2 H 1 1.45 0.02 . . . . . . . . . . 4444 1 493 . 1 1 51 51 ALA HB3 H 1 1.45 0.02 . . . . . . . . . . 4444 1 494 . 1 1 51 51 ALA C C 13 179.75 0.15 . . . . . . . . . . 4444 1 495 . 1 1 51 51 ALA CA C 13 55.32 0.15 . . . . . . . . . . 4444 1 496 . 1 1 51 51 ALA CB C 13 19.31 0.15 . . . . . . . . . . 4444 1 497 . 1 1 51 51 ALA N N 15 124.91 0.1 . . . . . . . . . . 4444 1 498 . 1 1 52 52 ALA H H 1 7.72 0.02 . . . . . . . . . . 4444 1 499 . 1 1 52 52 ALA HA H 1 3.41 0.02 . . . . . . . . . . 4444 1 500 . 1 1 52 52 ALA C C 13 180.57 0.15 . . . . . . . . . . 4444 1 501 . 1 1 52 52 ALA CA C 13 55.21 0.15 . . . . . . . . . . 4444 1 502 . 1 1 52 52 ALA CB C 13 15.07 0.15 . . . . . . . . . . 4444 1 503 . 1 1 52 52 ALA N N 15 122.66 0.1 . . . . . . . . . . 4444 1 504 . 1 1 53 53 GLU H H 1 8.20 0.02 . . . . . . . . . . 4444 1 505 . 1 1 53 53 GLU HA H 1 4.11 0.02 . . . . . . . . . . 4444 1 506 . 1 1 53 53 GLU HB2 H 1 2.16 0.02 . . . . . . . . . . 4444 1 507 . 1 1 53 53 GLU HB3 H 1 2.16 0.02 . . . . . . . . . . 4444 1 508 . 1 1 53 53 GLU C C 13 181.64 0.15 . . . . . . . . . . 4444 1 509 . 1 1 53 53 GLU CA C 13 59.10 0.15 . . . . . . . . . . 4444 1 510 . 1 1 53 53 GLU CB C 13 28.99 0.15 . . . . . . . . . . 4444 1 511 . 1 1 53 53 GLU N N 15 118.94 0.1 . . . . . . . . . . 4444 1 512 . 1 1 54 54 ALA H H 1 8.14 0.02 . . . . . . . . . . 4444 1 513 . 1 1 54 54 ALA HA H 1 4.17 0.02 . . . . . . . . . . 4444 1 514 . 1 1 54 54 ALA HB1 H 1 1.53 0.02 . . . . . . . . . . 4444 1 515 . 1 1 54 54 ALA HB2 H 1 1.53 0.02 . . . . . . . . . . 4444 1 516 . 1 1 54 54 ALA HB3 H 1 1.53 0.02 . . . . . . . . . . 4444 1 517 . 1 1 54 54 ALA C C 13 179.55 0.15 . . . . . . . . . . 4444 1 518 . 1 1 54 54 ALA CA C 13 54.52 0.15 . . . . . . . . . . 4444 1 519 . 1 1 54 54 ALA CB C 13 17.83 0.15 . . . . . . . . . . 4444 1 520 . 1 1 54 54 ALA N N 15 124.63 0.1 . . . . . . . . . . 4444 1 521 . 1 1 55 55 GLN H H 1 7.18 0.02 . . . . . . . . . . 4444 1 522 . 1 1 55 55 GLN HA H 1 4.05 0.02 . . . . . . . . . . 4444 1 523 . 1 1 55 55 GLN HB2 H 1 1.26 0.02 . . . . . . . . . . 4444 1 524 . 1 1 55 55 GLN HB3 H 1 1.75 0.02 . . . . . . . . . . 4444 1 525 . 1 1 55 55 GLN HG2 H 1 2.42 0.02 . . . . . . . . . . 4444 1 526 . 1 1 55 55 GLN HG3 H 1 2.42 0.02 . . . . . . . . . . 4444 1 527 . 1 1 55 55 GLN C C 13 175.59 0.15 . . . . . . . . . . 4444 1 528 . 1 1 55 55 GLN CA C 13 54.81 0.15 . . . . . . . . . . 4444 1 529 . 1 1 55 55 GLN CB C 13 28.30 0.15 . . . . . . . . . . 4444 1 530 . 1 1 55 55 GLN N N 15 115.69 0.1 . . . . . . . . . . 4444 1 531 . 1 1 56 56 GLY H H 1 7.71 0.02 . . . . . . . . . . 4444 1 532 . 1 1 56 56 GLY HA2 H 1 4.07 0.02 . . . . . . . . . . 4444 1 533 . 1 1 56 56 GLY HA3 H 1 3.66 0.02 . . . . . . . . . . 4444 1 534 . 1 1 56 56 GLY C C 13 174.42 0.15 . . . . . . . . . . 4444 1 535 . 1 1 56 56 GLY CA C 13 44.85 0.15 . . . . . . . . . . 4444 1 536 . 1 1 56 56 GLY N N 15 106.34 0.1 . . . . . . . . . . 4444 1 537 . 1 1 57 57 TYR H H 1 7.40 0.02 . . . . . . . . . . 4444 1 538 . 1 1 57 57 TYR HA H 1 4.95 0.02 . . . . . . . . . . 4444 1 539 . 1 1 57 57 TYR HB2 H 1 2.15 0.02 . . . . . . . . . . 4444 1 540 . 1 1 57 57 TYR HB3 H 1 3.08 0.02 . . . . . . . . . . 4444 1 541 . 1 1 57 57 TYR HD1 H 1 6.61 0.02 . . . . . . . . . . 4444 1 542 . 1 1 57 57 TYR HD2 H 1 6.61 0.02 . . . . . . . . . . 4444 1 543 . 1 1 57 57 TYR HE1 H 1 6.72 0.02 . . . . . . . . . . 4444 1 544 . 1 1 57 57 TYR HE2 H 1 6.72 0.02 . . . . . . . . . . 4444 1 545 . 1 1 57 57 TYR C C 13 175.46 0.15 . . . . . . . . . . 4444 1 546 . 1 1 57 57 TYR CA C 13 54.77 0.15 . . . . . . . . . . 4444 1 547 . 1 1 57 57 TYR CB C 13 38.56 0.15 . . . . . . . . . . 4444 1 548 . 1 1 57 57 TYR N N 15 120.97 0.1 . . . . . . . . . . 4444 1 549 . 1 1 58 58 ASP H H 1 9.14 0.02 . . . . . . . . . . 4444 1 550 . 1 1 58 58 ASP HA H 1 5.26 0.02 . . . . . . . . . . 4444 1 551 . 1 1 58 58 ASP HB2 H 1 2.75 0.02 . . . . . . . . . . 4444 1 552 . 1 1 58 58 ASP HB3 H 1 2.92 0.02 . . . . . . . . . . 4444 1 553 . 1 1 58 58 ASP C C 13 175.26 0.15 . . . . . . . . . . 4444 1 554 . 1 1 58 58 ASP CA C 13 52.79 0.15 . . . . . . . . . . 4444 1 555 . 1 1 58 58 ASP CB C 13 41.01 0.15 . . . . . . . . . . 4444 1 556 . 1 1 58 58 ASP N N 15 123.82 0.1 . . . . . . . . . . 4444 1 557 . 1 1 59 59 TRP H H 1 7.96 0.02 . . . . . . . . . . 4444 1 558 . 1 1 59 59 TRP HA H 1 5.10 0.02 . . . . . . . . . . 4444 1 559 . 1 1 59 59 TRP HB2 H 1 2.79 0.02 . . . . . . . . . . 4444 1 560 . 1 1 59 59 TRP HB3 H 1 2.79 0.02 . . . . . . . . . . 4444 1 561 . 1 1 59 59 TRP HD1 H 1 6.78 0.02 . . . . . . . . . . 4444 1 562 . 1 1 59 59 TRP HE1 H 1 8.68 0.02 . . . . . . . . . . 4444 1 563 . 1 1 59 59 TRP HE3 H 1 7.24 0.02 . . . . . . . . . . 4444 1 564 . 1 1 59 59 TRP HZ2 H 1 5.35 0.02 . . . . . . . . . . 4444 1 565 . 1 1 59 59 TRP HZ3 H 1 6.48 0.02 . . . . . . . . . . 4444 1 566 . 1 1 59 59 TRP HH2 H 1 6.23 0.02 . . . . . . . . . . 4444 1 567 . 1 1 59 59 TRP CA C 13 55.50 0.15 . . . . . . . . . . 4444 1 568 . 1 1 59 59 TRP CB C 13 29.06 0.15 . . . . . . . . . . 4444 1 569 . 1 1 59 59 TRP N N 15 126.55 0.1 . . . . . . . . . . 4444 1 570 . 1 1 72 72 ALA HA H 1 5.27 0.02 . . . . . . . . . . 4444 1 571 . 1 1 72 72 ALA HB1 H 1 1.18 0.02 . . . . . . . . . . 4444 1 572 . 1 1 72 72 ALA HB2 H 1 1.18 0.02 . . . . . . . . . . 4444 1 573 . 1 1 72 72 ALA HB3 H 1 1.18 0.02 . . . . . . . . . . 4444 1 574 . 1 1 72 72 ALA C C 13 176.38 0.15 . . . . . . . . . . 4444 1 575 . 1 1 72 72 ALA CA C 13 54.09 0.15 . . . . . . . . . . 4444 1 576 . 1 1 72 72 ALA CB C 13 20.08 0.15 . . . . . . . . . . 4444 1 577 . 1 1 73 73 SER H H 1 9.01 0.02 . . . . . . . . . . 4444 1 578 . 1 1 73 73 SER HA H 1 5.27 0.02 . . . . . . . . . . 4444 1 579 . 1 1 73 73 SER HB2 H 1 3.78 0.02 . . . . . . . . . . 4444 1 580 . 1 1 73 73 SER HB3 H 1 3.78 0.02 . . . . . . . . . . 4444 1 581 . 1 1 73 73 SER C C 13 171.03 0.15 . . . . . . . . . . 4444 1 582 . 1 1 73 73 SER CA C 13 57.19 0.15 . . . . . . . . . . 4444 1 583 . 1 1 73 73 SER CB C 13 69.16 0.15 . . . . . . . . . . 4444 1 584 . 1 1 73 73 SER N N 15 118.00 0.1 . . . . . . . . . . 4444 1 585 . 1 1 74 74 ILE H H 1 9.16 0.02 . . . . . . . . . . 4444 1 586 . 1 1 74 74 ILE HA H 1 5.15 0.02 . . . . . . . . . . 4444 1 587 . 1 1 74 74 ILE HB H 1 2.06 0.02 . . . . . . . . . . 4444 1 588 . 1 1 74 74 ILE HG12 H 1 1.46 0.02 . . . . . . . . . . 4444 1 589 . 1 1 74 74 ILE HG13 H 1 1.46 0.02 . . . . . . . . . . 4444 1 590 . 1 1 74 74 ILE HG21 H 1 1.08 0.02 . . . . . . . . . . 4444 1 591 . 1 1 74 74 ILE HG22 H 1 1.08 0.02 . . . . . . . . . . 4444 1 592 . 1 1 74 74 ILE HG23 H 1 1.08 0.02 . . . . . . . . . . 4444 1 593 . 1 1 74 74 ILE HD11 H 1 0.88 0.02 . . . . . . . . . . 4444 1 594 . 1 1 74 74 ILE HD12 H 1 0.88 0.02 . . . . . . . . . . 4444 1 595 . 1 1 74 74 ILE HD13 H 1 0.88 0.02 . . . . . . . . . . 4444 1 596 . 1 1 74 74 ILE C C 13 177.13 0.15 . . . . . . . . . . 4444 1 597 . 1 1 74 74 ILE CA C 13 57.57 0.15 . . . . . . . . . . 4444 1 598 . 1 1 74 74 ILE CB C 13 39.64 0.15 . . . . . . . . . . 4444 1 599 . 1 1 74 74 ILE CG1 C 13 27.10 0.15 . . . . . . . . . . 4444 1 600 . 1 1 74 74 ILE CG2 C 13 17.60 0.15 . . . . . . . . . . 4444 1 601 . 1 1 74 74 ILE CD1 C 13 10.60 0.15 . . . . . . . . . . 4444 1 602 . 1 1 74 74 ILE N N 15 121.02 0.1 . . . . . . . . . . 4444 1 603 . 1 1 75 75 VAL H H 1 9.19 0.02 . . . . . . . . . . 4444 1 604 . 1 1 75 75 VAL HA H 1 4.75 0.02 . . . . . . . . . . 4444 1 605 . 1 1 75 75 VAL HB H 1 1.79 0.02 . . . . . . . . . . 4444 1 606 . 1 1 75 75 VAL HG11 H 1 0.87 0.02 . . . . . . . . . . 4444 1 607 . 1 1 75 75 VAL HG12 H 1 0.87 0.02 . . . . . . . . . . 4444 1 608 . 1 1 75 75 VAL HG13 H 1 0.87 0.02 . . . . . . . . . . 4444 1 609 . 1 1 75 75 VAL HG21 H 1 1.09 0.02 . . . . . . . . . . 4444 1 610 . 1 1 75 75 VAL HG22 H 1 1.09 0.02 . . . . . . . . . . 4444 1 611 . 1 1 75 75 VAL HG23 H 1 1.09 0.02 . . . . . . . . . . 4444 1 612 . 1 1 75 75 VAL C C 13 174.19 0.15 . . . . . . . . . . 4444 1 613 . 1 1 75 75 VAL CA C 13 60.83 0.15 . . . . . . . . . . 4444 1 614 . 1 1 75 75 VAL CB C 13 34.16 0.15 . . . . . . . . . . 4444 1 615 . 1 1 75 75 VAL N N 15 127.09 0.1 . . . . . . . . . . 4444 1 616 . 1 1 76 76 LYS H H 1 8.94 0.02 . . . . . . . . . . 4444 1 617 . 1 1 76 76 LYS HA H 1 4.58 0.02 . . . . . . . . . . 4444 1 618 . 1 1 76 76 LYS HB2 H 1 1.62 0.02 . . . . . . . . . . 4444 1 619 . 1 1 76 76 LYS HB3 H 1 2.18 0.02 . . . . . . . . . . 4444 1 620 . 1 1 76 76 LYS C C 13 176.42 0.15 . . . . . . . . . . 4444 1 621 . 1 1 76 76 LYS CA C 13 54.76 0.15 . . . . . . . . . . 4444 1 622 . 1 1 76 76 LYS CB C 13 33.64 0.15 . . . . . . . . . . 4444 1 623 . 1 1 76 76 LYS N N 15 127.64 0.1 . . . . . . . . . . 4444 1 624 . 1 1 77 77 GLU H H 1 7.77 0.02 . . . . . . . . . . 4444 1 625 . 1 1 77 77 GLU HA H 1 4.58 0.02 . . . . . . . . . . 4444 1 626 . 1 1 77 77 GLU HB2 H 1 1.68 0.02 . . . . . . . . . . 4444 1 627 . 1 1 77 77 GLU HB3 H 1 1.88 0.02 . . . . . . . . . . 4444 1 628 . 1 1 77 77 GLU HG2 H 1 2.30 0.02 . . . . . . . . . . 4444 1 629 . 1 1 77 77 GLU HG3 H 1 2.30 0.02 . . . . . . . . . . 4444 1 630 . 1 1 77 77 GLU C C 13 175.51 0.15 . . . . . . . . . . 4444 1 631 . 1 1 77 77 GLU CA C 13 56.65 0.15 . . . . . . . . . . 4444 1 632 . 1 1 77 77 GLU CB C 13 33.58 0.15 . . . . . . . . . . 4444 1 633 . 1 1 77 77 GLU N N 15 119.50 0.1 . . . . . . . . . . 4444 1 634 . 1 1 78 78 GLY H H 1 8.96 0.02 . . . . . . . . . . 4444 1 635 . 1 1 78 78 GLY HA2 H 1 4.49 0.02 . . . . . . . . . . 4444 1 636 . 1 1 78 78 GLY HA3 H 1 3.80 0.02 . . . . . . . . . . 4444 1 637 . 1 1 78 78 GLY C C 13 171.60 0.15 . . . . . . . . . . 4444 1 638 . 1 1 78 78 GLY CA C 13 44.91 0.15 . . . . . . . . . . 4444 1 639 . 1 1 78 78 GLY N N 15 112.64 0.1 . . . . . . . . . . 4444 1 640 . 1 1 79 79 GLU H H 1 6.34 0.02 . . . . . . . . . . 4444 1 641 . 1 1 79 79 GLU HA H 1 4.99 0.02 . . . . . . . . . . 4444 1 642 . 1 1 79 79 GLU HB2 H 1 1.90 0.02 . . . . . . . . . . 4444 1 643 . 1 1 79 79 GLU HB3 H 1 1.90 0.02 . . . . . . . . . . 4444 1 644 . 1 1 79 79 GLU HG2 H 1 1.76 0.02 . . . . . . . . . . 4444 1 645 . 1 1 79 79 GLU HG3 H 1 1.76 0.02 . . . . . . . . . . 4444 1 646 . 1 1 79 79 GLU C C 13 174.41 0.15 . . . . . . . . . . 4444 1 647 . 1 1 79 79 GLU CA C 13 54.14 0.15 . . . . . . . . . . 4444 1 648 . 1 1 79 79 GLU CB C 13 33.39 0.15 . . . . . . . . . . 4444 1 649 . 1 1 79 79 GLU N N 15 116.35 0.1 . . . . . . . . . . 4444 1 650 . 1 1 80 80 ILE H H 1 10.31 0.02 . . . . . . . . . . 4444 1 651 . 1 1 80 80 ILE HA H 1 4.55 0.02 . . . . . . . . . . 4444 1 652 . 1 1 80 80 ILE HB H 1 1.33 0.02 . . . . . . . . . . 4444 1 653 . 1 1 80 80 ILE HG12 H 1 0.88 0.02 . . . . . . . . . . 4444 1 654 . 1 1 80 80 ILE HG13 H 1 1.61 0.02 . . . . . . . . . . 4444 1 655 . 1 1 80 80 ILE HG21 H 1 0.77 0.02 . . . . . . . . . . 4444 1 656 . 1 1 80 80 ILE HG22 H 1 0.77 0.02 . . . . . . . . . . 4444 1 657 . 1 1 80 80 ILE HG23 H 1 0.77 0.02 . . . . . . . . . . 4444 1 658 . 1 1 80 80 ILE HD11 H 1 0.68 0.02 . . . . . . . . . . 4444 1 659 . 1 1 80 80 ILE HD12 H 1 0.68 0.02 . . . . . . . . . . 4444 1 660 . 1 1 80 80 ILE HD13 H 1 0.68 0.02 . . . . . . . . . . 4444 1 661 . 1 1 80 80 ILE C C 13 174.69 0.15 . . . . . . . . . . 4444 1 662 . 1 1 80 80 ILE CA C 13 60.39 0.15 . . . . . . . . . . 4444 1 663 . 1 1 80 80 ILE CB C 13 43.62 0.15 . . . . . . . . . . 4444 1 664 . 1 1 80 80 ILE CG2 C 13 16.86 0.15 . . . . . . . . . . 4444 1 665 . 1 1 80 80 ILE CD1 C 13 14.40 0.15 . . . . . . . . . . 4444 1 666 . 1 1 80 80 ILE N N 15 127.22 0.1 . . . . . . . . . . 4444 1 667 . 1 1 81 81 ASP H H 1 8.80 0.02 . . . . . . . . . . 4444 1 668 . 1 1 81 81 ASP HA H 1 4.95 0.02 . . . . . . . . . . 4444 1 669 . 1 1 81 81 ASP HB2 H 1 2.54 0.02 . . . . . . . . . . 4444 1 670 . 1 1 81 81 ASP HB3 H 1 2.77 0.02 . . . . . . . . . . 4444 1 671 . 1 1 81 81 ASP C C 13 175.83 0.15 . . . . . . . . . . 4444 1 672 . 1 1 81 81 ASP CA C 13 53.73 0.15 . . . . . . . . . . 4444 1 673 . 1 1 81 81 ASP CB C 13 42.28 0.15 . . . . . . . . . . 4444 1 674 . 1 1 81 81 ASP N N 15 128.92 0.1 . . . . . . . . . . 4444 1 675 . 1 1 82 82 MET H H 1 9.11 0.02 . . . . . . . . . . 4444 1 676 . 1 1 82 82 MET HA H 1 5.45 0.02 . . . . . . . . . . 4444 1 677 . 1 1 82 82 MET HB2 H 1 2.25 0.02 . . . . . . . . . . 4444 1 678 . 1 1 82 82 MET HB3 H 1 2.25 0.02 . . . . . . . . . . 4444 1 679 . 1 1 82 82 MET C C 13 176.34 0.15 . . . . . . . . . . 4444 1 680 . 1 1 82 82 MET CA C 13 54.85 0.15 . . . . . . . . . . 4444 1 681 . 1 1 82 82 MET CB C 13 36.91 0.15 . . . . . . . . . . 4444 1 682 . 1 1 82 82 MET N N 15 122.04 0.1 . . . . . . . . . . 4444 1 683 . 1 1 83 83 ASP H H 1 7.87 0.02 . . . . . . . . . . 4444 1 684 . 1 1 83 83 ASP HA H 1 4.73 0.02 . . . . . . . . . . 4444 1 685 . 1 1 83 83 ASP HB2 H 1 2.65 0.02 . . . . . . . . . . 4444 1 686 . 1 1 83 83 ASP HB3 H 1 2.99 0.02 . . . . . . . . . . 4444 1 687 . 1 1 83 83 ASP C C 13 174.45 0.15 . . . . . . . . . . 4444 1 688 . 1 1 83 83 ASP CA C 13 54.83 0.15 . . . . . . . . . . 4444 1 689 . 1 1 83 83 ASP CB C 13 41.17 0.15 . . . . . . . . . . 4444 1 690 . 1 1 83 83 ASP N N 15 122.20 0.1 . . . . . . . . . . 4444 1 691 . 1 1 84 84 MET H H 1 8.21 0.02 . . . . . . . . . . 4444 1 692 . 1 1 84 84 MET HA H 1 4.29 0.02 . . . . . . . . . . 4444 1 693 . 1 1 84 84 MET HB2 H 1 1.41 0.02 . . . . . . . . . . 4444 1 694 . 1 1 84 84 MET HB3 H 1 1.41 0.02 . . . . . . . . . . 4444 1 695 . 1 1 84 84 MET C C 13 175.35 0.15 . . . . . . . . . . 4444 1 696 . 1 1 84 84 MET CA C 13 57.24 0.15 . . . . . . . . . . 4444 1 697 . 1 1 84 84 MET CB C 13 31.76 0.15 . . . . . . . . . . 4444 1 698 . 1 1 84 84 MET N N 15 117.98 0.1 . . . . . . . . . . 4444 1 699 . 1 1 85 85 GLN H H 1 8.36 0.02 . . . . . . . . . . 4444 1 700 . 1 1 85 85 GLN HA H 1 4.68 0.02 . . . . . . . . . . 4444 1 701 . 1 1 85 85 GLN HB2 H 1 2.08 0.02 . . . . . . . . . . 4444 1 702 . 1 1 85 85 GLN HB3 H 1 2.08 0.02 . . . . . . . . . . 4444 1 703 . 1 1 85 85 GLN C C 13 175.35 0.15 . . . . . . . . . . 4444 1 704 . 1 1 85 85 GLN CA C 13 54.95 0.15 . . . . . . . . . . 4444 1 705 . 1 1 85 85 GLN CB C 13 29.13 0.15 . . . . . . . . . . 4444 1 706 . 1 1 85 85 GLN N N 15 120.30 0.1 . . . . . . . . . . 4444 1 707 . 1 1 86 86 GLN H H 1 8.82 0.02 . . . . . . . . . . 4444 1 708 . 1 1 86 86 GLN CA C 13 54.85 0.15 . . . . . . . . . . 4444 1 709 . 1 1 86 86 GLN CB C 13 30.74 0.15 . . . . . . . . . . 4444 1 710 . 1 1 86 86 GLN N N 15 119.29 0.1 . . . . . . . . . . 4444 1 711 . 1 1 87 87 ILE HA H 1 4.76 0.02 . . . . . . . . . . 4444 1 712 . 1 1 87 87 ILE C C 13 174.94 0.15 . . . . . . . . . . 4444 1 713 . 1 1 87 87 ILE CA C 13 59.06 0.15 . . . . . . . . . . 4444 1 714 . 1 1 88 88 LEU H H 1 9.58 0.02 . . . . . . . . . . 4444 1 715 . 1 1 88 88 LEU HA H 1 4.74 0.02 . . . . . . . . . . 4444 1 716 . 1 1 88 88 LEU C C 13 178.09 0.15 . . . . . . . . . . 4444 1 717 . 1 1 88 88 LEU CA C 13 53.49 0.15 . . . . . . . . . . 4444 1 718 . 1 1 88 88 LEU CB C 13 43.40 0.15 . . . . . . . . . . 4444 1 719 . 1 1 88 88 LEU N N 15 126.54 0.1 . . . . . . . . . . 4444 1 720 . 1 1 89 89 SER H H 1 9.39 0.02 . . . . . . . . . . 4444 1 721 . 1 1 89 89 SER HA H 1 4.54 0.02 . . . . . . . . . . 4444 1 722 . 1 1 89 89 SER HB2 H 1 4.04 0.02 . . . . . . . . . . 4444 1 723 . 1 1 89 89 SER HB3 H 1 4.04 0.02 . . . . . . . . . . 4444 1 724 . 1 1 89 89 SER C C 13 174.71 0.15 . . . . . . . . . . 4444 1 725 . 1 1 89 89 SER CA C 13 57.05 0.15 . . . . . . . . . . 4444 1 726 . 1 1 89 89 SER CB C 13 65.66 0.15 . . . . . . . . . . 4444 1 727 . 1 1 89 89 SER N N 15 122.06 0.1 . . . . . . . . . . 4444 1 728 . 1 1 90 90 ASP H H 1 9.01 0.02 . . . . . . . . . . 4444 1 729 . 1 1 90 90 ASP HA H 1 4.45 0.02 . . . . . . . . . . 4444 1 730 . 1 1 90 90 ASP HB2 H 1 2.66 0.02 . . . . . . . . . . 4444 1 731 . 1 1 90 90 ASP HB3 H 1 2.76 0.02 . . . . . . . . . . 4444 1 732 . 1 1 90 90 ASP C C 13 178.20 0.15 . . . . . . . . . . 4444 1 733 . 1 1 90 90 ASP CA C 13 57.65 0.15 . . . . . . . . . . 4444 1 734 . 1 1 90 90 ASP CB C 13 39.63 0.15 . . . . . . . . . . 4444 1 735 . 1 1 90 90 ASP N N 15 122.03 0.1 . . . . . . . . . . 4444 1 736 . 1 1 91 91 GLU H H 1 8.59 0.02 . . . . . . . . . . 4444 1 737 . 1 1 91 91 GLU HA H 1 4.10 0.02 . . . . . . . . . . 4444 1 738 . 1 1 91 91 GLU HB2 H 1 1.93 0.02 . . . . . . . . . . 4444 1 739 . 1 1 91 91 GLU HB3 H 1 1.93 0.02 . . . . . . . . . . 4444 1 740 . 1 1 91 91 GLU HG2 H 1 2.11 0.02 . . . . . . . . . . 4444 1 741 . 1 1 91 91 GLU HG3 H 1 2.11 0.02 . . . . . . . . . . 4444 1 742 . 1 1 91 91 GLU C C 13 179.82 0.15 . . . . . . . . . . 4444 1 743 . 1 1 91 91 GLU CA C 13 59.81 0.15 . . . . . . . . . . 4444 1 744 . 1 1 91 91 GLU CB C 13 29.65 0.15 . . . . . . . . . . 4444 1 745 . 1 1 91 91 GLU N N 15 119.86 0.1 . . . . . . . . . . 4444 1 746 . 1 1 92 92 GLU H H 1 8.08 0.02 . . . . . . . . . . 4444 1 747 . 1 1 92 92 GLU HA H 1 3.70 0.02 . . . . . . . . . . 4444 1 748 . 1 1 92 92 GLU HB2 H 1 1.72 0.02 . . . . . . . . . . 4444 1 749 . 1 1 92 92 GLU HB3 H 1 1.72 0.02 . . . . . . . . . . 4444 1 750 . 1 1 92 92 GLU C C 13 177.68 0.15 . . . . . . . . . . 4444 1 751 . 1 1 92 92 GLU CA C 13 59.63 0.15 . . . . . . . . . . 4444 1 752 . 1 1 92 92 GLU CB C 13 28.88 0.15 . . . . . . . . . . 4444 1 753 . 1 1 92 92 GLU N N 15 121.74 0.1 . . . . . . . . . . 4444 1 754 . 1 1 93 93 VAL H H 1 8.01 0.02 . . . . . . . . . . 4444 1 755 . 1 1 93 93 VAL HA H 1 3.96 0.02 . . . . . . . . . . 4444 1 756 . 1 1 93 93 VAL HB H 1 2.25 0.02 . . . . . . . . . . 4444 1 757 . 1 1 93 93 VAL HG11 H 1 0.99 0.02 . . . . . . . . . . 4444 1 758 . 1 1 93 93 VAL HG12 H 1 0.99 0.02 . . . . . . . . . . 4444 1 759 . 1 1 93 93 VAL HG13 H 1 0.99 0.02 . . . . . . . . . . 4444 1 760 . 1 1 93 93 VAL HG21 H 1 1.08 0.02 . . . . . . . . . . 4444 1 761 . 1 1 93 93 VAL HG22 H 1 1.08 0.02 . . . . . . . . . . 4444 1 762 . 1 1 93 93 VAL HG23 H 1 1.08 0.02 . . . . . . . . . . 4444 1 763 . 1 1 93 93 VAL C C 13 179.68 0.15 . . . . . . . . . . 4444 1 764 . 1 1 93 93 VAL CA C 13 66.29 0.15 . . . . . . . . . . 4444 1 765 . 1 1 93 93 VAL CB C 13 33.35 0.15 . . . . . . . . . . 4444 1 766 . 1 1 93 93 VAL N N 15 117.64 0.1 . . . . . . . . . . 4444 1 767 . 1 1 94 94 GLU H H 1 9.21 0.02 . . . . . . . . . . 4444 1 768 . 1 1 94 94 GLU HA H 1 4.28 0.02 . . . . . . . . . . 4444 1 769 . 1 1 94 94 GLU HB2 H 1 2.19 0.02 . . . . . . . . . . 4444 1 770 . 1 1 94 94 GLU HB3 H 1 2.19 0.02 . . . . . . . . . . 4444 1 771 . 1 1 94 94 GLU C C 13 177.74 0.15 . . . . . . . . . . 4444 1 772 . 1 1 94 94 GLU CA C 13 59.35 0.15 . . . . . . . . . . 4444 1 773 . 1 1 94 94 GLU CB C 13 30.94 0.15 . . . . . . . . . . 4444 1 774 . 1 1 94 94 GLU N N 15 117.75 0.1 . . . . . . . . . . 4444 1 775 . 1 1 95 95 GLU H H 1 8.48 0.02 . . . . . . . . . . 4444 1 776 . 1 1 95 95 GLU HA H 1 4.68 0.02 . . . . . . . . . . 4444 1 777 . 1 1 95 95 GLU C C 13 178.14 0.15 . . . . . . . . . . 4444 1 778 . 1 1 95 95 GLU CA C 13 57.19 0.15 . . . . . . . . . . 4444 1 779 . 1 1 95 95 GLU CB C 13 30.81 0.15 . . . . . . . . . . 4444 1 780 . 1 1 95 95 GLU N N 15 115.57 0.1 . . . . . . . . . . 4444 1 781 . 1 1 96 96 LYS H H 1 7.38 0.02 . . . . . . . . . . 4444 1 782 . 1 1 96 96 LYS HA H 1 4.53 0.02 . . . . . . . . . . 4444 1 783 . 1 1 96 96 LYS HB2 H 1 2.28 0.02 . . . . . . . . . . 4444 1 784 . 1 1 96 96 LYS HB3 H 1 2.28 0.02 . . . . . . . . . . 4444 1 785 . 1 1 96 96 LYS C C 13 175.12 0.15 . . . . . . . . . . 4444 1 786 . 1 1 96 96 LYS CA C 13 56.24 0.15 . . . . . . . . . . 4444 1 787 . 1 1 96 96 LYS CB C 13 32.65 0.15 . . . . . . . . . . 4444 1 788 . 1 1 96 96 LYS N N 15 115.68 0.1 . . . . . . . . . . 4444 1 789 . 1 1 97 97 ASP H H 1 6.90 0.02 . . . . . . . . . . 4444 1 790 . 1 1 97 97 ASP HA H 1 4.40 0.02 . . . . . . . . . . 4444 1 791 . 1 1 97 97 ASP HB2 H 1 3.19 0.02 . . . . . . . . . . 4444 1 792 . 1 1 97 97 ASP HB3 H 1 3.46 0.02 . . . . . . . . . . 4444 1 793 . 1 1 97 97 ASP C C 13 174.70 0.15 . . . . . . . . . . 4444 1 794 . 1 1 97 97 ASP CA C 13 56.27 0.15 . . . . . . . . . . 4444 1 795 . 1 1 97 97 ASP CB C 13 39.16 0.15 . . . . . . . . . . 4444 1 796 . 1 1 97 97 ASP N N 15 111.47 0.1 . . . . . . . . . . 4444 1 797 . 1 1 98 98 VAL H H 1 8.31 0.02 . . . . . . . . . . 4444 1 798 . 1 1 98 98 VAL HA H 1 4.62 0.02 . . . . . . . . . . 4444 1 799 . 1 1 98 98 VAL HB H 1 1.76 0.02 . . . . . . . . . . 4444 1 800 . 1 1 98 98 VAL HG11 H 1 0.98 0.02 . . . . . . . . . . 4444 1 801 . 1 1 98 98 VAL HG12 H 1 0.98 0.02 . . . . . . . . . . 4444 1 802 . 1 1 98 98 VAL HG13 H 1 0.98 0.02 . . . . . . . . . . 4444 1 803 . 1 1 98 98 VAL HG21 H 1 1.13 0.02 . . . . . . . . . . 4444 1 804 . 1 1 98 98 VAL HG22 H 1 1.13 0.02 . . . . . . . . . . 4444 1 805 . 1 1 98 98 VAL HG23 H 1 1.13 0.02 . . . . . . . . . . 4444 1 806 . 1 1 98 98 VAL C C 13 177.87 0.15 . . . . . . . . . . 4444 1 807 . 1 1 98 98 VAL CA C 13 63.09 0.15 . . . . . . . . . . 4444 1 808 . 1 1 98 98 VAL CB C 13 31.68 0.15 . . . . . . . . . . 4444 1 809 . 1 1 98 98 VAL N N 15 118.00 0.1 . . . . . . . . . . 4444 1 810 . 1 1 99 99 ARG H H 1 9.32 0.02 . . . . . . . . . . 4444 1 811 . 1 1 99 99 ARG HA H 1 4.91 0.02 . . . . . . . . . . 4444 1 812 . 1 1 99 99 ARG CA C 13 52.30 0.15 . . . . . . . . . . 4444 1 813 . 1 1 99 99 ARG CB C 13 33.48 0.15 . . . . . . . . . . 4444 1 814 . 1 1 99 99 ARG N N 15 124.29 0.1 . . . . . . . . . . 4444 1 815 . 1 1 104 104 GLY HA2 H 1 5.50 0.02 . . . . . . . . . . 4444 1 816 . 1 1 104 104 GLY HA3 H 1 3.47 0.02 . . . . . . . . . . 4444 1 817 . 1 1 104 104 GLY C C 13 171.56 0.15 . . . . . . . . . . 4444 1 818 . 1 1 104 104 GLY CA C 13 44.85 0.15 . . . . . . . . . . 4444 1 819 . 1 1 105 105 SER H H 1 9.24 0.02 . . . . . . . . . . 4444 1 820 . 1 1 105 105 SER HA H 1 5.64 0.02 . . . . . . . . . . 4444 1 821 . 1 1 105 105 SER HB2 H 1 3.61 0.02 . . . . . . . . . . 4444 1 822 . 1 1 105 105 SER HB3 H 1 3.73 0.02 . . . . . . . . . . 4444 1 823 . 1 1 105 105 SER CA C 13 54.69 0.15 . . . . . . . . . . 4444 1 824 . 1 1 105 105 SER CB C 13 66.04 0.15 . . . . . . . . . . 4444 1 825 . 1 1 105 105 SER N N 15 121.89 0.1 . . . . . . . . . . 4444 1 826 . 1 1 106 106 PRO HA H 1 4.44 0.02 . . . . . . . . . . 4444 1 827 . 1 1 106 106 PRO HB2 H 1 2.04 0.02 . . . . . . . . . . 4444 1 828 . 1 1 106 106 PRO HB3 H 1 2.04 0.02 . . . . . . . . . . 4444 1 829 . 1 1 106 106 PRO C C 13 176.14 0.15 . . . . . . . . . . 4444 1 830 . 1 1 106 106 PRO CA C 13 64.19 0.15 . . . . . . . . . . 4444 1 831 . 1 1 106 106 PRO CB C 13 32.62 0.15 . . . . . . . . . . 4444 1 832 . 1 1 107 107 ALA H H 1 8.75 0.02 . . . . . . . . . . 4444 1 833 . 1 1 107 107 ALA HA H 1 4.77 0.02 . . . . . . . . . . 4444 1 834 . 1 1 107 107 ALA HB1 H 1 1.18 0.02 . . . . . . . . . . 4444 1 835 . 1 1 107 107 ALA HB2 H 1 1.18 0.02 . . . . . . . . . . 4444 1 836 . 1 1 107 107 ALA HB3 H 1 1.18 0.02 . . . . . . . . . . 4444 1 837 . 1 1 107 107 ALA C C 13 175.10 0.15 . . . . . . . . . . 4444 1 838 . 1 1 107 107 ALA CA C 13 50.64 0.15 . . . . . . . . . . 4444 1 839 . 1 1 107 107 ALA CB C 13 20.09 0.15 . . . . . . . . . . 4444 1 840 . 1 1 107 107 ALA N N 15 127.87 0.1 . . . . . . . . . . 4444 1 841 . 1 1 108 108 ALA H H 1 7.54 0.02 . . . . . . . . . . 4444 1 842 . 1 1 108 108 ALA HA H 1 4.57 0.02 . . . . . . . . . . 4444 1 843 . 1 1 108 108 ALA HB1 H 1 1.54 0.02 . . . . . . . . . . 4444 1 844 . 1 1 108 108 ALA HB2 H 1 1.54 0.02 . . . . . . . . . . 4444 1 845 . 1 1 108 108 ALA HB3 H 1 1.54 0.02 . . . . . . . . . . 4444 1 846 . 1 1 108 108 ALA C C 13 175.40 0.15 . . . . . . . . . . 4444 1 847 . 1 1 108 108 ALA CA C 13 50.56 0.15 . . . . . . . . . . 4444 1 848 . 1 1 108 108 ALA CB C 13 23.30 0.15 . . . . . . . . . . 4444 1 849 . 1 1 108 108 ALA N N 15 120.17 0.1 . . . . . . . . . . 4444 1 850 . 1 1 109 109 ASP H H 1 8.50 0.02 . . . . . . . . . . 4444 1 851 . 1 1 109 109 ASP HA H 1 4.38 0.02 . . . . . . . . . . 4444 1 852 . 1 1 109 109 ASP HB2 H 1 2.72 0.02 . . . . . . . . . . 4444 1 853 . 1 1 109 109 ASP HB3 H 1 2.72 0.02 . . . . . . . . . . 4444 1 854 . 1 1 109 109 ASP C C 13 176.37 0.15 . . . . . . . . . . 4444 1 855 . 1 1 109 109 ASP CA C 13 57.72 0.15 . . . . . . . . . . 4444 1 856 . 1 1 109 109 ASP CB C 13 41.29 0.15 . . . . . . . . . . 4444 1 857 . 1 1 109 109 ASP N N 15 117.22 0.1 . . . . . . . . . . 4444 1 858 . 1 1 110 110 GLU H H 1 7.56 0.02 . . . . . . . . . . 4444 1 859 . 1 1 110 110 GLU HA H 1 5.04 0.02 . . . . . . . . . . 4444 1 860 . 1 1 110 110 GLU HB2 H 1 1.91 0.02 . . . . . . . . . . 4444 1 861 . 1 1 110 110 GLU HB3 H 1 1.91 0.02 . . . . . . . . . . 4444 1 862 . 1 1 110 110 GLU HG2 H 1 2.11 0.02 . . . . . . . . . . 4444 1 863 . 1 1 110 110 GLU HG3 H 1 2.19 0.02 . . . . . . . . . . 4444 1 864 . 1 1 110 110 GLU C C 13 174.69 0.15 . . . . . . . . . . 4444 1 865 . 1 1 110 110 GLU CA C 13 55.56 0.15 . . . . . . . . . . 4444 1 866 . 1 1 110 110 GLU CB C 13 32.14 0.15 . . . . . . . . . . 4444 1 867 . 1 1 110 110 GLU N N 15 117.21 0.1 . . . . . . . . . . 4444 1 868 . 1 1 111 111 VAL H H 1 8.70 0.02 . . . . . . . . . . 4444 1 869 . 1 1 111 111 VAL HA H 1 4.71 0.02 . . . . . . . . . . 4444 1 870 . 1 1 111 111 VAL HB H 1 2.05 0.02 . . . . . . . . . . 4444 1 871 . 1 1 111 111 VAL HG11 H 1 1.09 0.02 . . . . . . . . . . 4444 1 872 . 1 1 111 111 VAL HG12 H 1 1.09 0.02 . . . . . . . . . . 4444 1 873 . 1 1 111 111 VAL HG13 H 1 1.09 0.02 . . . . . . . . . . 4444 1 874 . 1 1 111 111 VAL HG21 H 1 1.02 0.02 . . . . . . . . . . 4444 1 875 . 1 1 111 111 VAL HG22 H 1 1.02 0.02 . . . . . . . . . . 4444 1 876 . 1 1 111 111 VAL HG23 H 1 1.02 0.02 . . . . . . . . . . 4444 1 877 . 1 1 111 111 VAL C C 13 175.04 0.15 . . . . . . . . . . 4444 1 878 . 1 1 111 111 VAL CA C 13 59.81 0.15 . . . . . . . . . . 4444 1 879 . 1 1 111 111 VAL CB C 13 36.12 0.15 . . . . . . . . . . 4444 1 880 . 1 1 111 111 VAL CG1 C 13 23.00 0.15 . . . . . . . . . . 4444 1 881 . 1 1 111 111 VAL CG2 C 13 22.40 0.15 . . . . . . . . . . 4444 1 882 . 1 1 111 111 VAL N N 15 124.49 0.1 . . . . . . . . . . 4444 1 883 . 1 1 112 112 LYS H H 1 8.52 0.02 . . . . . . . . . . 4444 1 884 . 1 1 112 112 LYS HA H 1 5.67 0.02 . . . . . . . . . . 4444 1 885 . 1 1 112 112 LYS HB2 H 1 1.11 0.02 . . . . . . . . . . 4444 1 886 . 1 1 112 112 LYS HB3 H 1 1.11 0.02 . . . . . . . . . . 4444 1 887 . 1 1 112 112 LYS C C 13 176.65 0.15 . . . . . . . . . . 4444 1 888 . 1 1 112 112 LYS CA C 13 55.04 0.15 . . . . . . . . . . 4444 1 889 . 1 1 112 112 LYS CB C 13 34.63 0.15 . . . . . . . . . . 4444 1 890 . 1 1 112 112 LYS N N 15 126.40 0.1 . . . . . . . . . . 4444 1 891 . 1 1 113 113 ILE H H 1 9.53 0.02 . . . . . . . . . . 4444 1 892 . 1 1 113 113 ILE HA H 1 5.78 0.02 . . . . . . . . . . 4444 1 893 . 1 1 113 113 ILE HB H 1 1.78 0.02 . . . . . . . . . . 4444 1 894 . 1 1 113 113 ILE HG12 H 1 1.22 0.02 . . . . . . . . . . 4444 1 895 . 1 1 113 113 ILE HG13 H 1 1.84 0.02 . . . . . . . . . . 4444 1 896 . 1 1 113 113 ILE HG21 H 1 0.95 0.02 . . . . . . . . . . 4444 1 897 . 1 1 113 113 ILE HG22 H 1 0.95 0.02 . . . . . . . . . . 4444 1 898 . 1 1 113 113 ILE HG23 H 1 0.95 0.02 . . . . . . . . . . 4444 1 899 . 1 1 113 113 ILE HD11 H 1 1.03 0.02 . . . . . . . . . . 4444 1 900 . 1 1 113 113 ILE HD12 H 1 1.03 0.02 . . . . . . . . . . 4444 1 901 . 1 1 113 113 ILE HD13 H 1 1.03 0.02 . . . . . . . . . . 4444 1 902 . 1 1 113 113 ILE C C 13 174.47 0.15 . . . . . . . . . . 4444 1 903 . 1 1 113 113 ILE CA C 13 58.64 0.15 . . . . . . . . . . 4444 1 904 . 1 1 113 113 ILE CB C 13 43.16 0.15 . . . . . . . . . . 4444 1 905 . 1 1 113 113 ILE CG2 C 13 19.04 0.15 . . . . . . . . . . 4444 1 906 . 1 1 113 113 ILE CD1 C 13 14.11 0.15 . . . . . . . . . . 4444 1 907 . 1 1 113 113 ILE N N 15 116.24 0.1 . . . . . . . . . . 4444 1 908 . 1 1 114 114 VAL H H 1 9.29 0.02 . . . . . . . . . . 4444 1 909 . 1 1 114 114 VAL HA H 1 5.55 0.02 . . . . . . . . . . 4444 1 910 . 1 1 114 114 VAL HB H 1 2.20 0.02 . . . . . . . . . . 4444 1 911 . 1 1 114 114 VAL HG11 H 1 1.11 0.02 . . . . . . . . . . 4444 1 912 . 1 1 114 114 VAL HG12 H 1 1.11 0.02 . . . . . . . . . . 4444 1 913 . 1 1 114 114 VAL HG13 H 1 1.11 0.02 . . . . . . . . . . 4444 1 914 . 1 1 114 114 VAL HG21 H 1 1.22 0.02 . . . . . . . . . . 4444 1 915 . 1 1 114 114 VAL HG22 H 1 1.22 0.02 . . . . . . . . . . 4444 1 916 . 1 1 114 114 VAL HG23 H 1 1.22 0.02 . . . . . . . . . . 4444 1 917 . 1 1 114 114 VAL C C 13 177.50 0.15 . . . . . . . . . . 4444 1 918 . 1 1 114 114 VAL CA C 13 61.10 0.15 . . . . . . . . . . 4444 1 919 . 1 1 114 114 VAL CB C 13 32.92 0.15 . . . . . . . . . . 4444 1 920 . 1 1 114 114 VAL CG1 C 13 21.30 0.15 . . . . . . . . . . 4444 1 921 . 1 1 114 114 VAL CG2 C 13 22.00 0.15 . . . . . . . . . . 4444 1 922 . 1 1 114 114 VAL N N 15 124.33 0.1 . . . . . . . . . . 4444 1 923 . 1 1 115 115 TYR H H 1 8.92 0.02 . . . . . . . . . . 4444 1 924 . 1 1 115 115 TYR HA H 1 4.82 0.02 . . . . . . . . . . 4444 1 925 . 1 1 115 115 TYR HB2 H 1 3.24 0.02 . . . . . . . . . . 4444 1 926 . 1 1 115 115 TYR HB3 H 1 3.24 0.02 . . . . . . . . . . 4444 1 927 . 1 1 115 115 TYR HD1 H 1 6.29 0.02 . . . . . . . . . . 4444 1 928 . 1 1 115 115 TYR HD2 H 1 6.29 0.02 . . . . . . . . . . 4444 1 929 . 1 1 115 115 TYR HE1 H 1 6.39 0.02 . . . . . . . . . . 4444 1 930 . 1 1 115 115 TYR HE2 H 1 6.39 0.02 . . . . . . . . . . 4444 1 931 . 1 1 115 115 TYR C C 13 173.17 0.15 . . . . . . . . . . 4444 1 932 . 1 1 115 115 TYR CA C 13 55.28 0.15 . . . . . . . . . . 4444 1 933 . 1 1 115 115 TYR CB C 13 38.13 0.15 . . . . . . . . . . 4444 1 934 . 1 1 115 115 TYR N N 15 128.93 0.1 . . . . . . . . . . 4444 1 935 . 1 1 116 116 ASN H H 1 9.74 0.02 . . . . . . . . . . 4444 1 936 . 1 1 116 116 ASN HA H 1 5.22 0.02 . . . . . . . . . . 4444 1 937 . 1 1 116 116 ASN HB2 H 1 1.89 0.02 . . . . . . . . . . 4444 1 938 . 1 1 116 116 ASN HB3 H 1 3.38 0.02 . . . . . . . . . . 4444 1 939 . 1 1 116 116 ASN HD21 H 1 6.63 0.02 . . . . . . . . . . 4444 1 940 . 1 1 116 116 ASN HD22 H 1 7.69 0.02 . . . . . . . . . . 4444 1 941 . 1 1 116 116 ASN C C 13 175.43 0.15 . . . . . . . . . . 4444 1 942 . 1 1 116 116 ASN CA C 13 53.31 0.15 . . . . . . . . . . 4444 1 943 . 1 1 116 116 ASN CB C 13 37.70 0.15 . . . . . . . . . . 4444 1 944 . 1 1 116 116 ASN N N 15 120.72 0.1 . . . . . . . . . . 4444 1 945 . 1 1 116 116 ASN ND2 N 15 107.29 0.1 . . . . . . . . . . 4444 1 946 . 1 1 117 117 ALA H H 1 7.02 0.02 . . . . . . . . . . 4444 1 947 . 1 1 117 117 ALA HA H 1 3.55 0.02 . . . . . . . . . . 4444 1 948 . 1 1 117 117 ALA HB1 H 1 1.00 0.02 . . . . . . . . . . 4444 1 949 . 1 1 117 117 ALA HB2 H 1 1.00 0.02 . . . . . . . . . . 4444 1 950 . 1 1 117 117 ALA HB3 H 1 1.00 0.02 . . . . . . . . . . 4444 1 951 . 1 1 117 117 ALA C C 13 175.74 0.15 . . . . . . . . . . 4444 1 952 . 1 1 117 117 ALA CA C 13 52.32 0.15 . . . . . . . . . . 4444 1 953 . 1 1 117 117 ALA CB C 13 17.45 0.15 . . . . . . . . . . 4444 1 954 . 1 1 117 117 ALA N N 15 115.11 0.1 . . . . . . . . . . 4444 1 955 . 1 1 118 118 ALY H H 1 8.82 0.02 . . . . . . . . . . 4444 1 956 . 1 1 118 118 ALY HCA H 1 3.57 0.02 . . . . . . . . . . 4444 1 957 . 1 1 118 118 ALY HB2 H 1 2.05 0.02 . . . . . . . . . . 4444 1 958 . 1 1 118 118 ALY HB3 H 1 2.05 0.02 . . . . . . . . . . 4444 1 959 . 1 1 118 118 ALY HG2 H 1 0.12 0.02 . . . . . . . . . . 4444 1 960 . 1 1 118 118 ALY HG3 H 1 0.12 0.02 . . . . . . . . . . 4444 1 961 . 1 1 118 118 ALY HD2 H 1 1.22 0.02 . . . . . . . . . . 4444 1 962 . 1 1 118 118 ALY HD3 H 1 1.66 0.02 . . . . . . . . . . 4444 1 963 . 1 1 118 118 ALY HE2 H 1 2.78 0.02 . . . . . . . . . . 4444 1 964 . 1 1 118 118 ALY HE3 H 1 2.96 0.02 . . . . . . . . . . 4444 1 965 . 1 1 118 118 ALY HZ H 1 7.79 0.02 . . . . . . . . . . 4444 1 966 . 1 1 118 118 ALY C C 13 173.85 0.15 . . . . . . . . . . 4444 1 967 . 1 1 118 118 ALY CA C 13 57.97 0.15 . . . . . . . . . . 4444 1 968 . 1 1 118 118 ALY CB C 13 30.43 0.15 . . . . . . . . . . 4444 1 969 . 1 1 118 118 ALY CG C 13 22.13 0.15 . . . . . . . . . . 4444 1 970 . 1 1 118 118 ALY CD C 13 31.27 0.15 . . . . . . . . . . 4444 1 971 . 1 1 118 118 ALY CE C 13 41.75 0.15 . . . . . . . . . . 4444 1 972 . 1 1 118 118 ALY N N 15 118.38 0.1 . . . . . . . . . . 4444 1 973 . 1 1 118 118 ALY NZ N 15 126.40 0.1 . . . . . . . . . . 4444 1 974 . 1 1 118 118 ALY HH31 H 1 1.91 0.1 . . . . . . . . . . 4444 1 975 . 1 1 118 118 ALY HH32 H 1 1.91 0.1 . . . . . . . . . . 4444 1 976 . 1 1 118 118 ALY HH33 H 1 1.91 0.1 . . . . . . . . . . 4444 1 977 . 1 1 118 118 ALY CH3 C 13 24.70 0.15 . . . . . . . . . . 4444 1 978 . 1 1 118 118 ALY CH C 13 176.40 0.15 . . . . . . . . . . 4444 1 979 . 1 1 119 119 HIS H H 1 5.93 0.02 . . . . . . . . . . 4444 1 980 . 1 1 119 119 HIS HA H 1 4.02 0.02 . . . . . . . . . . 4444 1 981 . 1 1 119 119 HIS HB2 H 1 2.41 0.02 . . . . . . . . . . 4444 1 982 . 1 1 119 119 HIS HB3 H 1 3.32 0.02 . . . . . . . . . . 4444 1 983 . 1 1 119 119 HIS HD2 H 1 7.53 0.02 . . . . . . . . . . 4444 1 984 . 1 1 119 119 HIS HE1 H 1 8.16 0.02 . . . . . . . . . . 4444 1 985 . 1 1 119 119 HIS C C 13 175.75 0.15 . . . . . . . . . . 4444 1 986 . 1 1 119 119 HIS CA C 13 57.14 0.15 . . . . . . . . . . 4444 1 987 . 1 1 119 119 HIS CB C 13 31.15 0.15 . . . . . . . . . . 4444 1 988 . 1 1 119 119 HIS N N 15 114.22 0.1 . . . . . . . . . . 4444 1 989 . 1 1 120 120 LEU H H 1 7.72 0.02 . . . . . . . . . . 4444 1 990 . 1 1 120 120 LEU HA H 1 3.91 0.02 . . . . . . . . . . 4444 1 991 . 1 1 120 120 LEU HB2 H 1 0.62 0.02 . . . . . . . . . . 4444 1 992 . 1 1 120 120 LEU HB3 H 1 0.62 0.02 . . . . . . . . . . 4444 1 993 . 1 1 120 120 LEU C C 13 178.99 0.15 . . . . . . . . . . 4444 1 994 . 1 1 120 120 LEU CA C 13 55.88 0.15 . . . . . . . . . . 4444 1 995 . 1 1 120 120 LEU CB C 13 41.74 0.15 . . . . . . . . . . 4444 1 996 . 1 1 120 120 LEU N N 15 123.76 0.1 . . . . . . . . . . 4444 1 997 . 1 1 121 121 ASP H H 1 8.79 0.02 . . . . . . . . . . 4444 1 998 . 1 1 121 121 ASP HA H 1 4.06 0.02 . . . . . . . . . . 4444 1 999 . 1 1 121 121 ASP HB2 H 1 2.82 0.02 . . . . . . . . . . 4444 1 1000 . 1 1 121 121 ASP HB3 H 1 2.82 0.02 . . . . . . . . . . 4444 1 1001 . 1 1 121 121 ASP C C 13 179.29 0.15 . . . . . . . . . . 4444 1 1002 . 1 1 121 121 ASP CA C 13 57.65 0.15 . . . . . . . . . . 4444 1 1003 . 1 1 121 121 ASP CB C 13 39.74 0.15 . . . . . . . . . . 4444 1 1004 . 1 1 121 121 ASP N N 15 123.48 0.1 . . . . . . . . . . 4444 1 1005 . 1 1 122 122 TYR H H 1 7.83 0.02 . . . . . . . . . . 4444 1 1006 . 1 1 122 122 TYR HA H 1 4.47 0.02 . . . . . . . . . . 4444 1 1007 . 1 1 122 122 TYR HB2 H 1 2.93 0.02 . . . . . . . . . . 4444 1 1008 . 1 1 122 122 TYR HB3 H 1 3.31 0.02 . . . . . . . . . . 4444 1 1009 . 1 1 122 122 TYR HD1 H 1 7.13 0.02 . . . . . . . . . . 4444 1 1010 . 1 1 122 122 TYR HD2 H 1 7.13 0.02 . . . . . . . . . . 4444 1 1011 . 1 1 122 122 TYR HE1 H 1 6.69 0.02 . . . . . . . . . . 4444 1 1012 . 1 1 122 122 TYR HE2 H 1 6.69 0.02 . . . . . . . . . . 4444 1 1013 . 1 1 122 122 TYR C C 13 175.84 0.15 . . . . . . . . . . 4444 1 1014 . 1 1 122 122 TYR CA C 13 58.10 0.15 . . . . . . . . . . 4444 1 1015 . 1 1 122 122 TYR CB C 13 36.79 0.15 . . . . . . . . . . 4444 1 1016 . 1 1 122 122 TYR N N 15 114.68 0.1 . . . . . . . . . . 4444 1 1017 . 1 1 123 123 LEU H H 1 6.97 0.02 . . . . . . . . . . 4444 1 1018 . 1 1 123 123 LEU HA H 1 4.35 0.02 . . . . . . . . . . 4444 1 1019 . 1 1 123 123 LEU HB2 H 1 1.11 0.02 . . . . . . . . . . 4444 1 1020 . 1 1 123 123 LEU HB3 H 1 1.47 0.02 . . . . . . . . . . 4444 1 1021 . 1 1 123 123 LEU HG H 1 0.87 0.02 . . . . . . . . . . 4444 1 1022 . 1 1 123 123 LEU HD11 H 1 0.49 0.02 . . . . . . . . . . 4444 1 1023 . 1 1 123 123 LEU HD12 H 1 0.49 0.02 . . . . . . . . . . 4444 1 1024 . 1 1 123 123 LEU HD13 H 1 0.49 0.02 . . . . . . . . . . 4444 1 1025 . 1 1 123 123 LEU HD21 H 1 0.67 0.02 . . . . . . . . . . 4444 1 1026 . 1 1 123 123 LEU HD22 H 1 0.67 0.02 . . . . . . . . . . 4444 1 1027 . 1 1 123 123 LEU HD23 H 1 0.67 0.02 . . . . . . . . . . 4444 1 1028 . 1 1 123 123 LEU C C 13 177.89 0.15 . . . . . . . . . . 4444 1 1029 . 1 1 123 123 LEU CA C 13 55.35 0.15 . . . . . . . . . . 4444 1 1030 . 1 1 123 123 LEU CB C 13 42.23 0.15 . . . . . . . . . . 4444 1 1031 . 1 1 123 123 LEU CD1 C 13 22.05 0.15 . . . . . . . . . . 4444 1 1032 . 1 1 123 123 LEU CD2 C 13 26.00 0.15 . . . . . . . . . . 4444 1 1033 . 1 1 123 123 LEU N N 15 120.28 0.1 . . . . . . . . . . 4444 1 1034 . 1 1 124 124 GLN H H 1 7.12 0.02 . . . . . . . . . . 4444 1 1035 . 1 1 124 124 GLN HA H 1 3.74 0.02 . . . . . . . . . . 4444 1 1036 . 1 1 124 124 GLN HB2 H 1 2.10 0.02 . . . . . . . . . . 4444 1 1037 . 1 1 124 124 GLN HB3 H 1 2.10 0.02 . . . . . . . . . . 4444 1 1038 . 1 1 124 124 GLN HG2 H 1 2.46 0.02 . . . . . . . . . . 4444 1 1039 . 1 1 124 124 GLN HG3 H 1 2.46 0.02 . . . . . . . . . . 4444 1 1040 . 1 1 124 124 GLN C C 13 177.10 0.15 . . . . . . . . . . 4444 1 1041 . 1 1 124 124 GLN CA C 13 59.38 0.15 . . . . . . . . . . 4444 1 1042 . 1 1 124 124 GLN CB C 13 29.26 0.15 . . . . . . . . . . 4444 1 1043 . 1 1 124 124 GLN N N 15 117.08 0.1 . . . . . . . . . . 4444 1 1044 . 1 1 125 125 ASN H H 1 8.39 0.02 . . . . . . . . . . 4444 1 1045 . 1 1 125 125 ASN HA H 1 4.48 0.02 . . . . . . . . . . 4444 1 1046 . 1 1 125 125 ASN HB2 H 1 2.95 0.02 . . . . . . . . . . 4444 1 1047 . 1 1 125 125 ASN HB3 H 1 3.11 0.02 . . . . . . . . . . 4444 1 1048 . 1 1 125 125 ASN HD21 H 1 7.05 0.02 . . . . . . . . . . 4444 1 1049 . 1 1 125 125 ASN HD22 H 1 7.65 0.02 . . . . . . . . . . 4444 1 1050 . 1 1 125 125 ASN C C 13 176.45 0.15 . . . . . . . . . . 4444 1 1051 . 1 1 125 125 ASN CA C 13 54.86 0.15 . . . . . . . . . . 4444 1 1052 . 1 1 125 125 ASN CB C 13 36.35 0.15 . . . . . . . . . . 4444 1 1053 . 1 1 125 125 ASN N N 15 116.94 0.1 . . . . . . . . . . 4444 1 1054 . 1 1 125 125 ASN ND2 N 15 112.31 0.1 . . . . . . . . . . 4444 1 1055 . 1 1 126 126 ARG H H 1 7.94 0.02 . . . . . . . . . . 4444 1 1056 . 1 1 126 126 ARG HA H 1 4.51 0.02 . . . . . . . . . . 4444 1 1057 . 1 1 126 126 ARG C C 13 175.33 0.15 . . . . . . . . . . 4444 1 1058 . 1 1 126 126 ARG CA C 13 55.45 0.15 . . . . . . . . . . 4444 1 1059 . 1 1 126 126 ARG CB C 13 31.90 0.15 . . . . . . . . . . 4444 1 1060 . 1 1 126 126 ARG N N 15 121.58 0.1 . . . . . . . . . . 4444 1 1061 . 1 1 127 127 VAL H H 1 7.27 0.02 . . . . . . . . . . 4444 1 1062 . 1 1 127 127 VAL HA H 1 4.17 0.02 . . . . . . . . . . 4444 1 1063 . 1 1 127 127 VAL CA C 13 62.65 0.15 . . . . . . . . . . 4444 1 1064 . 1 1 127 127 VAL CB C 13 32.29 0.15 . . . . . . . . . . 4444 1 1065 . 1 1 127 127 VAL N N 15 125.84 0.1 . . . . . . . . . . 4444 1 stop_ save_