data_6605 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6605 _Entry.Title ; E. Coli Ada in a complex with DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-04-22 _Entry.Accession_date 2005-04-25 _Entry.Last_release_date 2005-04-25 _Entry.Original_release_date 2005-04-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; E. Coli Methyl-Phosphotriester Repair Protein Ada in a Complex with DNA N-Terminal Domain NMR Structure ; _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.ORCID _Entry_author.Entry_ID 1 Chuan He . . . . 6605 2 Jean-Christophe Hus . . . . 6605 3 'Li Jing' Sun . . . . 6605 4 Pei Zhou . . . . 6605 5 Derek Norman . P.G. . . 6605 6 Volker Doetsch . . . . 6605 7 John Gross . D. . . 6605 8 William Lane . S. . . 6605 9 Gerhard Wagner . . . . 6605 10 Gregory Verdine . L. . . 6605 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6605 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 438 6605 '15N chemical shifts' 142 6605 '1H chemical shifts' 671 6605 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 . . 2010-07-14 2005-04-22 update BMRB 'update DNA residue label to two-letter code' 6605 1 . . 2005-10-28 2005-04-22 original author 'original release' 6605 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 6605 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16209950 _Citation.Full_citation . _Citation.Title ; A Methylation-Dependent Electrostatic Switch Controls DNA Repair and Transcriptional Activation by E. coli Ada ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol Cell' _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 117 _Citation.Page_last 129 _Citation.Year 2005 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Chuan He . . . . 6605 1 2 Jean-Christophe Hus . . . . 6605 1 3 'Li Jing' Sun . . . . 6605 1 4 Pei Zhou . . . . 6605 1 5 Derek Norman . P.G. . . 6605 1 6 Volker Dotsch . . . . 6605 1 7 Hua Wei . . . . 6605 1 8 John Gross . D. . . 6605 1 9 William Lane . S. . . 6605 1 10 Gerhard Wagner . . . . 6605 1 11 Gregory Verdine . L. . . 6605 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Adaptive response' 6605 1 'DNA repair' 6605 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6605 _Assembly.ID 1 _Assembly.Name 'NMR ensemble Ada Protein' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'free and other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; 20 structures first is the closest to the mean ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-DNA complex' 6605 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 Ada 1 $Ada_protein . . no native no no . . . 6605 1 2 Ada 2 $DNA_strand1 . . no native no no . . . 6605 1 3 Ada 3 $DNA_strand2 . . no native no no . . . 6605 1 4 Ada 4 $ZN . . no native no no . . . 6605 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 42 42 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 6605 1 2 coordination single . 1 . 1 CYS 69 69 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 6605 1 3 coordination single . 1 . 1 CYS 72 72 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 6605 1 4 coordination single . 1 . 1 SMC 38 38 SG . 4 . 4 ZN 1 1 ZN . . . . . . . . . . 6605 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1ZGW . . NMR . 'NMR ensemble' . 6605 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'E Coli Methyl Phosphotriester DNA repair protein' 6605 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID 1U8B 6605 1 1ZGW 6605 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ada_protein _Entity.Sf_category entity _Entity.Sf_framecode Ada_protein _Entity.Entry_ID 6605 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ada _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 ; MKKATCLTDDQRWQSVLARD PNADGEFVFAVRTTGIFXRP SCRARHALRENVSFYANASE ALAAGFRPCKRCQPDKANPR QHRLDKITHACRLLEQETPV TLEALADQVAMSPFHLHRLF KATTGMTPKAWQQAWRARR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 139 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 . MET . 6605 1 2 . LYS . 6605 1 3 . LYS . 6605 1 4 . ALA . 6605 1 5 . THR . 6605 1 6 . CYS . 6605 1 7 . LEU . 6605 1 8 . THR . 6605 1 9 . ASP . 6605 1 10 . ASP . 6605 1 11 . GLN . 6605 1 12 . ARG . 6605 1 13 . TRP . 6605 1 14 . GLN . 6605 1 15 . SER . 6605 1 16 . VAL . 6605 1 17 . LEU . 6605 1 18 . ALA . 6605 1 19 . ARG . 6605 1 20 . ASP . 6605 1 21 . PRO . 6605 1 22 . ASN . 6605 1 23 . ALA . 6605 1 24 . ASP . 6605 1 25 . GLY . 6605 1 26 . GLU . 6605 1 27 . PHE . 6605 1 28 . VAL . 6605 1 29 . PHE . 6605 1 30 . ALA . 6605 1 31 . VAL . 6605 1 32 . ARG . 6605 1 33 . THR . 6605 1 34 . THR . 6605 1 35 . GLY . 6605 1 36 . ILE . 6605 1 37 . PHE . 6605 1 38 . SMC . 6605 1 39 . ARG . 6605 1 40 . PRO . 6605 1 41 . SER . 6605 1 42 . CYS . 6605 1 43 . ARG . 6605 1 44 . ALA . 6605 1 45 . ARG . 6605 1 46 . HIS . 6605 1 47 . ALA . 6605 1 48 . LEU . 6605 1 49 . ARG . 6605 1 50 . GLU . 6605 1 51 . ASN . 6605 1 52 . VAL . 6605 1 53 . SER . 6605 1 54 . PHE . 6605 1 55 . TYR . 6605 1 56 . ALA . 6605 1 57 . ASN . 6605 1 58 . ALA . 6605 1 59 . SER . 6605 1 60 . GLU . 6605 1 61 . ALA . 6605 1 62 . LEU . 6605 1 63 . ALA . 6605 1 64 . ALA . 6605 1 65 . GLY . 6605 1 66 . PHE . 6605 1 67 . ARG . 6605 1 68 . PRO . 6605 1 69 . CYS . 6605 1 70 . LYS . 6605 1 71 . ARG . 6605 1 72 . CYS . 6605 1 73 . GLN . 6605 1 74 . PRO . 6605 1 75 . ASP . 6605 1 76 . LYS . 6605 1 77 . ALA . 6605 1 78 . ASN . 6605 1 79 . PRO . 6605 1 80 . ARG . 6605 1 81 . GLN . 6605 1 82 . HIS . 6605 1 83 . ARG . 6605 1 84 . LEU . 6605 1 85 . ASP . 6605 1 86 . LYS . 6605 1 87 . ILE . 6605 1 88 . THR . 6605 1 89 . HIS . 6605 1 90 . ALA . 6605 1 91 . CYS . 6605 1 92 . ARG . 6605 1 93 . LEU . 6605 1 94 . LEU . 6605 1 95 . GLU . 6605 1 96 . GLN . 6605 1 97 . GLU . 6605 1 98 . THR . 6605 1 99 . PRO . 6605 1 100 . VAL . 6605 1 101 . THR . 6605 1 102 . LEU . 6605 1 103 . GLU . 6605 1 104 . ALA . 6605 1 105 . LEU . 6605 1 106 . ALA . 6605 1 107 . ASP . 6605 1 108 . GLN . 6605 1 109 . VAL . 6605 1 110 . ALA . 6605 1 111 . MET . 6605 1 112 . SER . 6605 1 113 . PRO . 6605 1 114 . PHE . 6605 1 115 . HIS . 6605 1 116 . LEU . 6605 1 117 . HIS . 6605 1 118 . ARG . 6605 1 119 . LEU . 6605 1 120 . PHE . 6605 1 121 . LYS . 6605 1 122 . ALA . 6605 1 123 . THR . 6605 1 124 . THR . 6605 1 125 . GLY . 6605 1 126 . MET . 6605 1 127 . THR . 6605 1 128 . PRO . 6605 1 129 . LYS . 6605 1 130 . ALA . 6605 1 131 . TRP . 6605 1 132 . GLN . 6605 1 133 . GLN . 6605 1 134 . ALA . 6605 1 135 . TRP . 6605 1 136 . ARG . 6605 1 137 . ALA . 6605 1 138 . ARG . 6605 1 139 . ARG . 6605 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6605 1 . LYS 2 2 6605 1 . LYS 3 3 6605 1 . ALA 4 4 6605 1 . THR 5 5 6605 1 . CYS 6 6 6605 1 . LEU 7 7 6605 1 . THR 8 8 6605 1 . ASP 9 9 6605 1 . ASP 10 10 6605 1 . GLN 11 11 6605 1 . ARG 12 12 6605 1 . TRP 13 13 6605 1 . GLN 14 14 6605 1 . SER 15 15 6605 1 . VAL 16 16 6605 1 . LEU 17 17 6605 1 . ALA 18 18 6605 1 . ARG 19 19 6605 1 . ASP 20 20 6605 1 . PRO 21 21 6605 1 . ASN 22 22 6605 1 . ALA 23 23 6605 1 . ASP 24 24 6605 1 . GLY 25 25 6605 1 . GLU 26 26 6605 1 . PHE 27 27 6605 1 . VAL 28 28 6605 1 . PHE 29 29 6605 1 . ALA 30 30 6605 1 . VAL 31 31 6605 1 . ARG 32 32 6605 1 . THR 33 33 6605 1 . THR 34 34 6605 1 . GLY 35 35 6605 1 . ILE 36 36 6605 1 . PHE 37 37 6605 1 . SMC 38 38 6605 1 . ARG 39 39 6605 1 . PRO 40 40 6605 1 . SER 41 41 6605 1 . CYS 42 42 6605 1 . ARG 43 43 6605 1 . ALA 44 44 6605 1 . ARG 45 45 6605 1 . HIS 46 46 6605 1 . ALA 47 47 6605 1 . LEU 48 48 6605 1 . ARG 49 49 6605 1 . GLU 50 50 6605 1 . ASN 51 51 6605 1 . VAL 52 52 6605 1 . SER 53 53 6605 1 . PHE 54 54 6605 1 . TYR 55 55 6605 1 . ALA 56 56 6605 1 . ASN 57 57 6605 1 . ALA 58 58 6605 1 . SER 59 59 6605 1 . GLU 60 60 6605 1 . ALA 61 61 6605 1 . LEU 62 62 6605 1 . ALA 63 63 6605 1 . ALA 64 64 6605 1 . GLY 65 65 6605 1 . PHE 66 66 6605 1 . ARG 67 67 6605 1 . PRO 68 68 6605 1 . CYS 69 69 6605 1 . LYS 70 70 6605 1 . ARG 71 71 6605 1 . CYS 72 72 6605 1 . GLN 73 73 6605 1 . PRO 74 74 6605 1 . ASP 75 75 6605 1 . LYS 76 76 6605 1 . ALA 77 77 6605 1 . ASN 78 78 6605 1 . PRO 79 79 6605 1 . ARG 80 80 6605 1 . GLN 81 81 6605 1 . HIS 82 82 6605 1 . ARG 83 83 6605 1 . LEU 84 84 6605 1 . ASP 85 85 6605 1 . LYS 86 86 6605 1 . ILE 87 87 6605 1 . THR 88 88 6605 1 . HIS 89 89 6605 1 . ALA 90 90 6605 1 . CYS 91 91 6605 1 . ARG 92 92 6605 1 . LEU 93 93 6605 1 . LEU 94 94 6605 1 . GLU 95 95 6605 1 . GLN 96 96 6605 1 . GLU 97 97 6605 1 . THR 98 98 6605 1 . PRO 99 99 6605 1 . VAL 100 100 6605 1 . THR 101 101 6605 1 . LEU 102 102 6605 1 . GLU 103 103 6605 1 . ALA 104 104 6605 1 . LEU 105 105 6605 1 . ALA 106 106 6605 1 . ASP 107 107 6605 1 . GLN 108 108 6605 1 . VAL 109 109 6605 1 . ALA 110 110 6605 1 . MET 111 111 6605 1 . SER 112 112 6605 1 . PRO 113 113 6605 1 . PHE 114 114 6605 1 . HIS 115 115 6605 1 . LEU 116 116 6605 1 . HIS 117 117 6605 1 . ARG 118 118 6605 1 . LEU 119 119 6605 1 . PHE 120 120 6605 1 . LYS 121 121 6605 1 . ALA 122 122 6605 1 . THR 123 123 6605 1 . THR 124 124 6605 1 . GLY 125 125 6605 1 . MET 126 126 6605 1 . THR 127 127 6605 1 . PRO 128 128 6605 1 . LYS 129 129 6605 1 . ALA 130 130 6605 1 . TRP 131 131 6605 1 . GLN 132 132 6605 1 . GLN 133 133 6605 1 . ALA 134 134 6605 1 . TRP 135 135 6605 1 . ARG 136 136 6605 1 . ALA 137 137 6605 1 . ARG 138 138 6605 1 . ARG 139 139 6605 1 stop_ save_ save_DNA_strand1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_strand1 _Entity.Entry_ID 6605 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Ada _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TCTTGCGCTTTAATTTGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . DT . 6605 2 2 . DC . 6605 2 3 . DT . 6605 2 4 . DT . 6605 2 5 . DG . 6605 2 6 . DC . 6605 2 7 . DG . 6605 2 8 . DC . 6605 2 9 . DT . 6605 2 10 . DT . 6605 2 11 . DT . 6605 2 12 . DA . 6605 2 13 . DA . 6605 2 14 . DT . 6605 2 15 . DT . 6605 2 16 . DT . 6605 2 17 . DG . 6605 2 18 . DC . 6605 2 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 . DT 1 1 6605 2 . DC 2 2 6605 2 . DT 3 3 6605 2 . DT 4 4 6605 2 . DG 5 5 6605 2 . DC 6 6 6605 2 . DG 7 7 6605 2 . DC 8 8 6605 2 . DT 9 9 6605 2 . DT 10 10 6605 2 . DT 11 11 6605 2 . DA 12 12 6605 2 . DA 13 13 6605 2 . DT 14 14 6605 2 . DT 15 15 6605 2 . DT 16 16 6605 2 . DG 17 17 6605 2 . DC 18 18 6605 2 stop_ save_ save_DNA_strand2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_strand2 _Entity.Entry_ID 6605 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name Ada _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCAAATTAAAGCGCAAGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DG . 6605 3 2 . DC . 6605 3 3 . DA . 6605 3 4 . DA . 6605 3 5 . DA . 6605 3 6 . DT . 6605 3 7 . DT . 6605 3 8 . DA . 6605 3 9 . DA . 6605 3 10 . DA . 6605 3 11 . DG . 6605 3 12 . DC . 6605 3 13 . DG . 6605 3 14 . DC . 6605 3 15 . DA . 6605 3 16 . DA . 6605 3 17 . DG . 6605 3 18 . DA . 6605 3 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 . DG 1 1 6605 3 . DC 2 2 6605 3 . DA 3 3 6605 3 . DA 4 4 6605 3 . DA 5 5 6605 3 . DT 6 6 6605 3 . DT 7 7 6605 3 . DA 8 8 6605 3 . DA 9 9 6605 3 . DA 10 10 6605 3 . DG 11 11 6605 3 . DC 12 12 6605 3 . DG 13 13 6605 3 . DC 14 14 6605 3 . DA 15 15 6605 3 . DA 16 16 6605 3 . DG 17 17 6605 3 . DA 18 18 6605 3 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6605 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . ZN . 6605 4 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 6605 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Ada_protein . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 6605 1 2 2 $DNA_strand1 . . . no . . . . . . . . . . . . . . . . . . . . . 6605 1 3 3 $DNA_strand2 . . . no . . . . . . . . . . . . . . . . . . . . . 6605 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 6605 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Ada_protein . 'recombinant technology' . 'E Coli' BL21(DE3) . . . . . . . . . pET-30a . . . 6605 1 2 2 $DNA_strand1 . 'chemical synthesis' . . . . . . . . . . . . pET-30a . . . 6605 1 3 3 $DNA_strand2 . 'chemical synthesis' . . . . . . . . . . . . pET-30a . . . 6605 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SMC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SMC _Chem_comp.Entry_ID 6605 _Chem_comp.ID SMC _Chem_comp.Provenance PDB _Chem_comp.Name S-METHYLCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SMC _Chem_comp.PDB_code SMC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces CYM _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code SMC _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 _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 CYS _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 'C4 H9 N O2 S' _Chem_comp.Formula_weight 135.185 _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 1CZI _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CSCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6605 SMC CSC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6605 SMC CSC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6605 SMC CSC[CH](N)C(O)=O SMILES CACTVS 3.341 6605 SMC IDIDJDIHTAOVLG-VKHMYHEASA-N InChIKey InChI 1.03 6605 SMC InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 6605 SMC O=C(O)C(N)CSC SMILES ACDLabs 10.04 6605 SMC 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 '(2R)-2-amino-3-methylsulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6605 SMC S-methyl-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 6605 SMC 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 N N N N . N . . N 0 . . . 1 no no . . . . 89.125 . 16.244 . 32.120 . -1.756 0.147 -0.531 1 . 6605 SMC CA CA CA CA . C . . R 0 . . . 1 no no . . . . 89.871 . 17.282 . 31.364 . -0.324 0.459 -0.633 2 . 6605 SMC CB CB CB CB . C . . N 0 . . . 1 no no . . . . 89.608 . 17.089 . 29.876 . 0.430 -0.233 0.503 3 . 6605 SMC SG SG SG SG . S . . N 0 . . . 1 no no . . . . 91.058 . 16.158 . 29.336 . -0.205 0.353 2.097 4 . 6605 SMC CS CS CS CS . C . . N 0 . . . 1 no no . . . . 91.343 . 16.417 . 27.571 . 0.840 -0.607 3.226 5 . 6605 SMC C C C C . C . . N 0 . . . 1 no no . . . . 89.258 . 18.656 . 31.701 . 0.203 -0.028 -1.957 6 . 6605 SMC O O O O . O . . N 0 . . . 1 no no . . . . 88.481 . 19.181 . 30.903 . -0.293 -0.993 -2.487 7 . 6605 SMC OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 89.536 . 19.272 . 32.813 . 1.226 0.609 -2.548 8 . 6605 SMC H H H 1HN . H . . N 0 . . . 1 no no . . . . 89.301 . 16.373 . 33.116 . -2.041 0.395 0.403 9 . 6605 SMC H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 89.344 . 15.299 . 31.804 . -1.840 -0.855 -0.604 10 . 6605 SMC HA HA HA HA . H . . N 0 . . . 1 no no . . . . 90.955 . 17.215 . 31.615 . -0.181 1.537 -0.559 11 . 6605 SMC HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 88.629 . 16.613 . 29.631 . 1.492 -0.002 0.427 12 . 6605 SMC HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 89.418 . 18.029 . 29.308 . 0.287 -1.311 0.429 13 . 6605 SMC HCS1 HCS1 HCS1 1HCS . H . . N 0 . . . 0 no no . . . . 92.238 . 15.842 . 27.237 . 0.579 -0.365 4.256 14 . 6605 SMC HCS2 HCS2 HCS2 2HCS . H . . N 0 . . . 0 no no . . . . 90.440 . 16.172 . 26.963 . 0.681 -1.671 3.051 15 . 6605 SMC HCS3 HCS3 HCS3 3HCS . H . . N 0 . . . 0 no no . . . . 91.424 . 17.499 . 27.316 . 1.887 -0.361 3.049 16 . 6605 SMC HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 89.158 . 20.118 . 33.020 . 1.564 0.296 -3.398 17 . 6605 SMC 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 N CA no N 1 . 6605 SMC 2 . SING N H no N 2 . 6605 SMC 3 . SING N H2 no N 3 . 6605 SMC 4 . SING CA CB no N 4 . 6605 SMC 5 . SING CA C no N 5 . 6605 SMC 6 . SING CA HA no N 6 . 6605 SMC 7 . SING CB SG no N 7 . 6605 SMC 8 . SING CB HB2 no N 8 . 6605 SMC 9 . SING CB HB3 no N 9 . 6605 SMC 10 . SING SG CS no N 10 . 6605 SMC 11 . SING CS HCS1 no N 11 . 6605 SMC 12 . SING CS HCS2 no N 12 . 6605 SMC 13 . SING CS HCS3 no N 13 . 6605 SMC 14 . DOUB C O no N 14 . 6605 SMC 15 . SING C OXT no N 15 . 6605 SMC 16 . SING OXT HXT no N 16 . 6605 SMC stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 6605 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _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 ZN _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _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 Aug 8 10:36:42 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 InChI=1S/Zn/q+2 InChI InChI 1.03 6605 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6605 ZN [Zn++] SMILES CACTVS 3.341 6605 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6605 ZN [Zn+2] SMILES ACDLabs 10.04 6605 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6605 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6605 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 6605 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6605 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6605 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6605 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '25 mM sodium phosphate; 50 mM NaCl; 5 mM 2H DTT; pH 6.5' _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 Ada '{U-13C; U-15N; U-70% 2H]' 1 $assembly 1 $Ada_protein . . 0.5 . . mM . . . . 6605 1 2 Ada . 1 $assembly 2 $DNA_strand1 . . 0.5 . . mM . . . . 6605 1 3 Ada . 1 $assembly 3 $DNA_strand2 . . 0.5 . . mM . . . . 6605 1 4 'sodium phosphate' . . . . . . . 25 . . mM . . . . 6605 1 5 NaCl . . . . . . . 50 . . mM . . . . 6605 1 6 DTT . . . . . . . 5 . . mM . . . . 6605 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6605 _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 0.05 pH 6605 1 pressure 1 0.1 atm 6605 1 temperature 303 0.1 K 6605 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6605 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details . save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6605 _Software.ID 2 _Software.Name X-PLOR _Software.Version 3.815 _Software.Details . save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 6605 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2001 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6605 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6605 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6605 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 6605 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6605 _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 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 2 '1H13C_HSQC 10% 13C' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 3 '3D TROSY-HNCA 2H, 13C, 15N' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 4 '3D TROSY-HN(CO)CA 2H, 13C, 15N' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 5 '3D TROSY-HN(CA)CB 2H, 13C, 15N' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 6 '3D TROSY-HN(COCA)CB 2H, 13C, 15N' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 7 '3D TROSY-HN(CA)CO 2H, 13C, 15N' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 8 '3D TROSY-HNCO 2H, 13C, 15N' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 9 '3D H(CC-CO)NH-TOCSY 70% 2H, 15N, 13C' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 10 '3D (H)C(C-CO)NH-TOCSY 70% 2H, 15N, 13C' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 11 '3D HCCH-TOCSY 13C 13C' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 12 '3D 15N-NOESY-HSQC mix=60ms 15N' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 13 '3D 13C-NOESY-HSQC mix=100ms 13C' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 14 '3D 13C-NOESY-HSQC mix=200ms 2H; 13C Methyl group of V,I,L; 1H of F,Y' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 15 '2D NOESY mix=100ms D2O unlabeled DNA, 2H, 15N protein with only I delta1, L delta1,2 and V gamma1,2 13C' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 16 '3D 15N-NOESY-HSQC mix=200ms 2H, 15N protein sample' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 17 '3D 13C-NOESY-HSQC mix=100ms D2O 13C C5A labeled Thymine Top or Bottom Strand' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 18 '3D 13C-NOESY-HSQC mix=100ms in H2O 13C Methyl group of Cys38' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6605 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6605 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 6605 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 6605 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 6605 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6605 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _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 isotropic 6605 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS HA H 1 4.14 0.01 . . . . . . 2 LYS HA . 6605 1 2 . 1 1 2 2 LYS C C 13 174.90 0.01 . . . . . . 2 LYS C . 6605 1 3 . 1 1 2 2 LYS CA C 13 55.78 0.01 . . . . . . 2 LYS CA . 6605 1 4 . 1 1 2 2 LYS CB C 13 32.33 0.03 . . . . . . 2 LYS CB . 6605 1 5 . 1 1 2 2 LYS CG C 13 23.93 0.01 . . . . . . 2 LYS CG . 6605 1 6 . 1 1 2 2 LYS CD C 13 27.84 0.01 . . . . . . 2 LYS CD . 6605 1 7 . 1 1 2 2 LYS CE C 13 41.26 0.01 . . . . . . 2 LYS CE . 6605 1 8 . 1 1 3 3 LYS H H 1 8.33 0.03 . . . . . . 3 LYS HN . 6605 1 9 . 1 1 3 3 LYS HA H 1 4.19 0.05 . . . . . . 3 LYS HA . 6605 1 10 . 1 1 3 3 LYS HG2 H 1 1.25 0.01 . . . . . . 3 LYS HG2 . 6605 1 11 . 1 1 3 3 LYS HG3 H 1 1.02 0.01 . . . . . . 3 LYS HG3 . 6605 1 12 . 1 1 3 3 LYS C C 13 175.02 0.01 . . . . . . 3 LYS C . 6605 1 13 . 1 1 3 3 LYS CA C 13 55.79 0.01 . . . . . . 3 LYS CA . 6605 1 14 . 1 1 3 3 LYS CB C 13 32.18 0.18 . . . . . . 3 LYS CB . 6605 1 15 . 1 1 3 3 LYS CG C 13 23.93 0.01 . . . . . . 3 LYS CG . 6605 1 16 . 1 1 3 3 LYS CD C 13 28.40 0.01 . . . . . . 3 LYS CD . 6605 1 17 . 1 1 3 3 LYS CE C 13 41.26 0.01 . . . . . . 3 LYS CE . 6605 1 18 . 1 1 3 3 LYS N N 15 124.10 0.18 . . . . . . 3 LYS N . 6605 1 19 . 1 1 4 4 ALA H H 1 8.24 0.01 . . . . . . 4 ALA HN . 6605 1 20 . 1 1 4 4 ALA HA H 1 4.17 0.01 . . . . . . 4 ALA HA . 6605 1 21 . 1 1 4 4 ALA C C 13 176.41 0.01 . . . . . . 4 ALA C . 6605 1 22 . 1 1 4 4 ALA CA C 13 52.03 0.01 . . . . . . 4 ALA CA . 6605 1 23 . 1 1 4 4 ALA CB C 13 18.08 0.35 . . . . . . 4 ALA CB . 6605 1 24 . 1 1 4 4 ALA N N 15 126.28 0.22 . . . . . . 4 ALA N . 6605 1 25 . 1 1 5 5 THR H H 1 8.33 0.03 . . . . . . 5 THR HN . 6605 1 26 . 1 1 5 5 THR HA H 1 4.25 0.07 . . . . . . 5 THR HA . 6605 1 27 . 1 1 5 5 THR HB H 1 4.13 0.04 . . . . . . 5 THR HB . 6605 1 28 . 1 1 5 5 THR C C 13 175.07 0.01 . . . . . . 5 THR C . 6605 1 29 . 1 1 5 5 THR CA C 13 61.63 0.01 . . . . . . 5 THR CA . 6605 1 30 . 1 1 5 5 THR CB C 13 69.85 0.01 . . . . . . 5 THR CB . 6605 1 31 . 1 1 5 5 THR CG2 C 13 20.86 0.23 . . . . . . 5 THR CG2 . 6605 1 32 . 1 1 5 5 THR N N 15 114.44 0.22 . . . . . . 5 THR N . 6605 1 33 . 1 1 6 6 CYS H H 1 8.64 0.01 . . . . . . 6 CYS HN . 6605 1 34 . 1 1 6 6 CYS HA H 1 4.37 0.03 . . . . . . 6 CYS HA . 6605 1 35 . 1 1 6 6 CYS HB2 H 1 2.50 0.05 . . . . . . 6 CYS HB2 . 6605 1 36 . 1 1 6 6 CYS HB3 H 1 2.76 0.10 . . . . . . 6 CYS HB3 . 6605 1 37 . 1 1 6 6 CYS C C 13 172.98 0.01 . . . . . . 6 CYS C . 6605 1 38 . 1 1 6 6 CYS CA C 13 57.88 0.01 . . . . . . 6 CYS CA . 6605 1 39 . 1 1 6 6 CYS CB C 13 27.61 0.30 . . . . . . 6 CYS CB . 6605 1 40 . 1 1 6 6 CYS N N 15 122.44 0.16 . . . . . . 6 CYS N . 6605 1 41 . 1 1 7 7 LEU H H 1 8.21 0.02 . . . . . . 7 LEU HN . 6605 1 42 . 1 1 7 7 LEU HA H 1 4.29 0.04 . . . . . . 7 LEU HA . 6605 1 43 . 1 1 7 7 LEU HB2 H 1 1.34 0.01 . . . . . . 7 LEU HB2 . 6605 1 44 . 1 1 7 7 LEU HB3 H 1 1.45 0.03 . . . . . . 7 LEU HB3 . 6605 1 45 . 1 1 7 7 LEU HG H 1 1.17 0.22 . . . . . . 7 LEU HG . 6605 1 46 . 1 1 7 7 LEU C C 13 176.46 0.01 . . . . . . 7 LEU C . 6605 1 47 . 1 1 7 7 LEU CA C 13 55.07 0.01 . . . . . . 7 LEU CA . 6605 1 48 . 1 1 7 7 LEU CB C 13 42.41 0.06 . . . . . . 7 LEU CB . 6605 1 49 . 1 1 7 7 LEU CD1 C 13 24.48 0.01 . . . . . . 7 LEU CD1 . 6605 1 50 . 1 1 7 7 LEU CD2 C 13 22.25 0.01 . . . . . . 7 LEU CD2 . 6605 1 51 . 1 1 7 7 LEU N N 15 123.59 0.21 . . . . . . 7 LEU N . 6605 1 52 . 1 1 8 8 THR H H 1 7.73 0.03 . . . . . . 8 THR HN . 6605 1 53 . 1 1 8 8 THR HA H 1 4.33 0.03 . . . . . . 8 THR HA . 6605 1 54 . 1 1 8 8 THR HB H 1 4.49 0.01 . . . . . . 8 THR HB . 6605 1 55 . 1 1 8 8 THR C C 13 174.56 0.01 . . . . . . 8 THR C . 6605 1 56 . 1 1 8 8 THR CA C 13 63.53 0.01 . . . . . . 8 THR CA . 6605 1 57 . 1 1 8 8 THR CB C 13 71.48 0.01 . . . . . . 8 THR CB . 6605 1 58 . 1 1 8 8 THR CG2 C 13 20.57 0.01 . . . . . . 8 THR CG2 . 6605 1 59 . 1 1 8 8 THR N N 15 110.16 0.28 . . . . . . 8 THR N . 6605 1 60 . 1 1 9 9 ASP H H 1 8.71 0.26 . . . . . . 9 ASP HN . 6605 1 61 . 1 1 9 9 ASP HA H 1 3.64 0.03 . . . . . . 9 ASP HA . 6605 1 62 . 1 1 9 9 ASP C C 13 176.64 0.01 . . . . . . 9 ASP C . 6605 1 63 . 1 1 9 9 ASP CA C 13 56.74 0.01 . . . . . . 9 ASP CA . 6605 1 64 . 1 1 9 9 ASP CB C 13 38.82 0.28 . . . . . . 9 ASP CB . 6605 1 65 . 1 1 9 9 ASP N N 15 122.66 1.08 . . . . . . 9 ASP N . 6605 1 66 . 1 1 10 10 ASP H H 1 8.00 0.08 . . . . . . 10 ASP HN . 6605 1 67 . 1 1 10 10 ASP HA H 1 4.35 0.04 . . . . . . 10 ASP HA . 6605 1 68 . 1 1 10 10 ASP HB2 H 1 2.39 0.01 . . . . . . 10 ASP HB2 . 6605 1 69 . 1 1 10 10 ASP HB3 H 1 2.51 0.01 . . . . . . 10 ASP HB3 . 6605 1 70 . 1 1 10 10 ASP C C 13 177.95 0.01 . . . . . . 10 ASP C . 6605 1 71 . 1 1 10 10 ASP CA C 13 57.18 0.01 . . . . . . 10 ASP CA . 6605 1 72 . 1 1 10 10 ASP CB C 13 39.65 0.10 . . . . . . 10 ASP CB . 6605 1 73 . 1 1 10 10 ASP N N 15 118.97 0.40 . . . . . . 10 ASP N . 6605 1 74 . 1 1 11 11 GLN H H 1 7.45 0.01 . . . . . . 11 GLN HN . 6605 1 75 . 1 1 11 11 GLN HA H 1 3.83 0.01 . . . . . . 11 GLN HA . 6605 1 76 . 1 1 11 11 GLN HB2 H 1 2.11 0.22 . . . . . . 11 GLN HB2 . 6605 1 77 . 1 1 11 11 GLN HB3 H 1 1.97 0.04 . . . . . . 11 GLN HB3 . 6605 1 78 . 1 1 11 11 GLN HE21 H 1 7.26 0.01 . . . . . . 11 GLN HE21 . 6605 1 79 . 1 1 11 11 GLN HE22 H 1 6.54 0.01 . . . . . . 11 GLN HE22 . 6605 1 80 . 1 1 11 11 GLN C C 13 178.38 0.01 . . . . . . 11 GLN C . 6605 1 81 . 1 1 11 11 GLN CA C 13 58.35 0.01 . . . . . . 11 GLN CA . 6605 1 82 . 1 1 11 11 GLN CB C 13 27.55 0.01 . . . . . . 11 GLN CB . 6605 1 83 . 1 1 11 11 GLN CG C 13 33.43 0.01 . . . . . . 11 GLN CG . 6605 1 84 . 1 1 11 11 GLN N N 15 119.87 0.23 . . . . . . 11 GLN N . 6605 1 85 . 1 1 11 11 GLN NE2 N 15 110.54 0.01 . . . . . . 11 GLN NE2 . 6605 1 86 . 1 1 12 12 ARG H H 1 7.85 0.01 . . . . . . 12 ARG HN . 6605 1 87 . 1 1 12 12 ARG HA H 1 3.39 0.02 . . . . . . 12 ARG HA . 6605 1 88 . 1 1 12 12 ARG HB2 H 1 0.33 0.10 . . . . . . 12 ARG HB2 . 6605 1 89 . 1 1 12 12 ARG HB3 H 1 -0.43 0.10 . . . . . . 12 ARG HB3 . 6605 1 90 . 1 1 12 12 ARG HG2 H 1 0.70 0.48 . . . . . . 12 ARG HG2 . 6605 1 91 . 1 1 12 12 ARG HG3 H 1 0.23 0.48 . . . . . . 12 ARG HG3 . 6605 1 92 . 1 1 12 12 ARG HE H 1 6.28 0.01 . . . . . . 12 ARG HE . 6605 1 93 . 1 1 12 12 ARG C C 13 176.99 0.01 . . . . . . 12 ARG C . 6605 1 94 . 1 1 12 12 ARG CA C 13 59.27 0.01 . . . . . . 12 ARG CA . 6605 1 95 . 1 1 12 12 ARG N N 15 120.20 0.18 . . . . . . 12 ARG N . 6605 1 96 . 1 1 12 12 ARG NE N 15 108.54 0.01 . . . . . . 12 ARG NE . 6605 1 97 . 1 1 13 13 TRP H H 1 8.21 0.03 . . . . . . 13 TRP HN . 6605 1 98 . 1 1 13 13 TRP HA H 1 4.46 0.08 . . . . . . 13 TRP HA . 6605 1 99 . 1 1 13 13 TRP HB2 H 1 3.18 0.04 . . . . . . 13 TRP HB2 . 6605 1 100 . 1 1 13 13 TRP HB3 H 1 3.16 0.07 . . . . . . 13 TRP HB3 . 6605 1 101 . 1 1 13 13 TRP HD1 H 1 7.01 0.02 . . . . . . 13 TRP HD1 . 6605 1 102 . 1 1 13 13 TRP HE1 H 1 10.08 0.04 . . . . . . 13 TRP HE1 . 6605 1 103 . 1 1 13 13 TRP HE3 H 1 6.98 0.12 . . . . . . 13 TRP HE3 . 6605 1 104 . 1 1 13 13 TRP HZ2 H 1 7.24 0.02 . . . . . . 13 TRP HZ2 . 6605 1 105 . 1 1 13 13 TRP HZ3 H 1 6.84 0.43 . . . . . . 13 TRP HZ3 . 6605 1 106 . 1 1 13 13 TRP HH2 H 1 7.02 0.02 . . . . . . 13 TRP HH2 . 6605 1 107 . 1 1 13 13 TRP C C 13 176.06 0.01 . . . . . . 13 TRP C . 6605 1 108 . 1 1 13 13 TRP CA C 13 58.36 0.01 . . . . . . 13 TRP CA . 6605 1 109 . 1 1 13 13 TRP CB C 13 29.41 0.15 . . . . . . 13 TRP CB . 6605 1 110 . 1 1 13 13 TRP N N 15 118.83 0.18 . . . . . . 13 TRP N . 6605 1 111 . 1 1 13 13 TRP NE1 N 15 128.06 0.31 . . . . . . 13 TRP NE1 . 6605 1 112 . 1 1 14 14 GLN H H 1 7.64 0.02 . . . . . . 14 GLN HN . 6605 1 113 . 1 1 14 14 GLN HA H 1 3.52 0.02 . . . . . . 14 GLN HA . 6605 1 114 . 1 1 14 14 GLN HE21 H 1 7.33 0.01 . . . . . . 14 GLN HE21 . 6605 1 115 . 1 1 14 14 GLN HE22 H 1 6.62 0.01 . . . . . . 14 GLN HE22 . 6605 1 116 . 1 1 14 14 GLN C C 13 178.38 0.01 . . . . . . 14 GLN C . 6605 1 117 . 1 1 14 14 GLN CA C 13 58.59 0.01 . . . . . . 14 GLN CA . 6605 1 118 . 1 1 14 14 GLN CB C 13 26.59 0.01 . . . . . . 14 GLN CB . 6605 1 119 . 1 1 14 14 GLN CG C 13 32.87 0.01 . . . . . . 14 GLN CG . 6605 1 120 . 1 1 14 14 GLN N N 15 115.80 0.16 . . . . . . 14 GLN N . 6605 1 121 . 1 1 14 14 GLN NE2 N 15 111.63 0.01 . . . . . . 14 GLN NE2 . 6605 1 122 . 1 1 15 15 SER H H 1 7.68 0.02 . . . . . . 15 SER HN . 6605 1 123 . 1 1 15 15 SER HA H 1 4.17 0.02 . . . . . . 15 SER HA . 6605 1 124 . 1 1 15 15 SER C C 13 173.98 0.01 . . . . . . 15 SER C . 6605 1 125 . 1 1 15 15 SER CA C 13 63.04 0.01 . . . . . . 15 SER CA . 6605 1 126 . 1 1 15 15 SER N N 15 116.55 0.24 . . . . . . 15 SER N . 6605 1 127 . 1 1 16 16 VAL H H 1 7.54 0.02 . . . . . . 16 VAL HN . 6605 1 128 . 1 1 16 16 VAL HA H 1 3.55 0.02 . . . . . . 16 VAL HA . 6605 1 129 . 1 1 16 16 VAL HB H 1 1.61 0.21 . . . . . . 16 VAL HB . 6605 1 130 . 1 1 16 16 VAL C C 13 178.14 0.01 . . . . . . 16 VAL C . 6605 1 131 . 1 1 16 16 VAL CA C 13 65.62 0.01 . . . . . . 16 VAL CA . 6605 1 132 . 1 1 16 16 VAL CB C 13 29.32 0.01 . . . . . . 16 VAL CB . 6605 1 133 . 1 1 16 16 VAL CG1 C 13 19.79 0.10 . . . . . . 16 VAL CG1 . 6605 1 134 . 1 1 16 16 VAL CG2 C 13 22.83 0.20 . . . . . . 16 VAL CG2 . 6605 1 135 . 1 1 16 16 VAL N N 15 122.80 0.24 . . . . . . 16 VAL N . 6605 1 136 . 1 1 17 17 LEU H H 1 7.88 0.02 . . . . . . 17 LEU HN . 6605 1 137 . 1 1 17 17 LEU HA H 1 3.04 0.31 . . . . . . 17 LEU HA . 6605 1 138 . 1 1 17 17 LEU HB2 H 1 1.06 0.20 . . . . . . 17 LEU HB2 . 6605 1 139 . 1 1 17 17 LEU HB3 H 1 0.90 0.16 . . . . . . 17 LEU HB3 . 6605 1 140 . 1 1 17 17 LEU HG H 1 0.33 0.03 . . . . . . 17 LEU HG . 6605 1 141 . 1 1 17 17 LEU C C 13 178.32 0.01 . . . . . . 17 LEU C . 6605 1 142 . 1 1 17 17 LEU CA C 13 56.72 0.01 . . . . . . 17 LEU CA . 6605 1 143 . 1 1 17 17 LEU CB C 13 39.93 0.30 . . . . . . 17 LEU CB . 6605 1 144 . 1 1 17 17 LEU CD1 C 13 19.79 0.20 . . . . . . 17 LEU CD1 . 6605 1 145 . 1 1 17 17 LEU CD2 C 13 23.77 0.20 . . . . . . 17 LEU CD2 . 6605 1 146 . 1 1 17 17 LEU N N 15 118.77 0.24 . . . . . . 17 LEU N . 6605 1 147 . 1 1 18 18 ALA H H 1 7.26 0.01 . . . . . . 18 ALA HN . 6605 1 148 . 1 1 18 18 ALA HA H 1 3.97 0.03 . . . . . . 18 ALA HA . 6605 1 149 . 1 1 18 18 ALA C C 13 175.07 0.01 . . . . . . 18 ALA C . 6605 1 150 . 1 1 18 18 ALA CA C 13 51.56 0.01 . . . . . . 18 ALA CA . 6605 1 151 . 1 1 18 18 ALA CB C 13 18.26 0.29 . . . . . . 18 ALA CB . 6605 1 152 . 1 1 18 18 ALA N N 15 117.43 0.23 . . . . . . 18 ALA N . 6605 1 153 . 1 1 19 19 ARG H H 1 7.91 0.02 . . . . . . 19 ARG HN . 6605 1 154 . 1 1 19 19 ARG HA H 1 4.20 0.04 . . . . . . 19 ARG HA . 6605 1 155 . 1 1 19 19 ARG HB2 H 1 1.87 0.03 . . . . . . 19 ARG HB2 . 6605 1 156 . 1 1 19 19 ARG HB3 H 1 1.63 0.49 . . . . . . 19 ARG HB3 . 6605 1 157 . 1 1 19 19 ARG C C 13 175.95 0.01 . . . . . . 19 ARG C . 6605 1 158 . 1 1 19 19 ARG CA C 13 55.31 0.01 . . . . . . 19 ARG CA . 6605 1 159 . 1 1 19 19 ARG CB C 13 26.59 0.01 . . . . . . 19 ARG CB . 6605 1 160 . 1 1 19 19 ARG N N 15 120.72 0.26 . . . . . . 19 ARG N . 6605 1 161 . 1 1 20 20 ASP H H 1 7.45 0.02 . . . . . . 20 ASP HN . 6605 1 162 . 1 1 20 20 ASP HA H 1 4.41 0.01 . . . . . . 20 ASP HA . 6605 1 163 . 1 1 20 20 ASP HB2 H 1 2.34 0.02 . . . . . . 20 ASP HB2 . 6605 1 164 . 1 1 20 20 ASP HB3 H 1 2.59 0.14 . . . . . . 20 ASP HB3 . 6605 1 165 . 1 1 20 20 ASP C C 13 174.32 0.01 . . . . . . 20 ASP C . 6605 1 166 . 1 1 20 20 ASP CA C 13 51.56 0.01 . . . . . . 20 ASP CA . 6605 1 167 . 1 1 20 20 ASP CB C 13 41.36 0.01 . . . . . . 20 ASP CB . 6605 1 168 . 1 1 20 20 ASP N N 15 117.42 0.20 . . . . . . 20 ASP N . 6605 1 169 . 1 1 21 21 PRO HA H 1 3.85 0.01 . . . . . . 21 PRO HA . 6605 1 170 . 1 1 21 21 PRO HB2 H 1 2.13 0.01 . . . . . . 21 PRO HB2 . 6605 1 171 . 1 1 21 21 PRO HB3 H 1 1.87 0.01 . . . . . . 21 PRO HB3 . 6605 1 172 . 1 1 21 21 PRO HD2 H 1 4.25 0.01 . . . . . . 21 PRO HD2 . 6605 1 173 . 1 1 21 21 PRO HD3 H 1 3.78 0.01 . . . . . . 21 PRO HD3 . 6605 1 174 . 1 1 21 21 PRO C C 13 178.50 0.01 . . . . . . 21 PRO C . 6605 1 175 . 1 1 21 21 PRO CA C 13 63.51 0.01 . . . . . . 21 PRO CA . 6605 1 176 . 1 1 21 21 PRO CB C 13 30.82 0.22 . . . . . . 21 PRO CB . 6605 1 177 . 1 1 21 21 PRO CG C 13 26.54 0.01 . . . . . . 21 PRO CG . 6605 1 178 . 1 1 22 22 ASN H H 1 8.41 0.02 . . . . . . 22 ASN HN . 6605 1 179 . 1 1 22 22 ASN HA H 1 4.35 0.01 . . . . . . 22 ASN HA . 6605 1 180 . 1 1 22 22 ASN HB2 H 1 2.67 0.10 . . . . . . 22 ASN HB2 . 6605 1 181 . 1 1 22 22 ASN HB3 H 1 2.67 0.13 . . . . . . 22 ASN HB3 . 6605 1 182 . 1 1 22 22 ASN HD21 H 1 7.40 0.59 . . . . . . 22 ASN HD21 . 6605 1 183 . 1 1 22 22 ASN HD22 H 1 7.39 0.66 . . . . . . 22 ASN HD22 . 6605 1 184 . 1 1 22 22 ASN C C 13 174.78 0.01 . . . . . . 22 ASN C . 6605 1 185 . 1 1 22 22 ASN CA C 13 54.84 0.01 . . . . . . 22 ASN CA . 6605 1 186 . 1 1 22 22 ASN CB C 13 37.23 0.16 . . . . . . 22 ASN CB . 6605 1 187 . 1 1 22 22 ASN N N 15 116.98 0.19 . . . . . . 22 ASN N . 6605 1 188 . 1 1 22 22 ASN ND2 N 15 114.89 0.52 . . . . . . 22 ASN ND2 . 6605 1 189 . 1 1 23 23 ALA H H 1 7.58 0.02 . . . . . . 23 ALA HN . 6605 1 190 . 1 1 23 23 ALA HA H 1 4.25 0.01 . . . . . . 23 ALA HA . 6605 1 191 . 1 1 23 23 ALA C C 13 176.29 0.01 . . . . . . 23 ALA C . 6605 1 192 . 1 1 23 23 ALA CA C 13 51.42 0.01 . . . . . . 23 ALA CA . 6605 1 193 . 1 1 23 23 ALA CB C 13 17.88 0.31 . . . . . . 23 ALA CB . 6605 1 194 . 1 1 23 23 ALA N N 15 120.29 0.20 . . . . . . 23 ALA N . 6605 1 195 . 1 1 24 24 ASP H H 1 7.09 0.01 . . . . . . 24 ASP HN . 6605 1 196 . 1 1 24 24 ASP HA H 1 4.22 0.01 . . . . . . 24 ASP HA . 6605 1 197 . 1 1 24 24 ASP HB2 H 1 2.59 0.23 . . . . . . 24 ASP HB2 . 6605 1 198 . 1 1 24 24 ASP HB3 H 1 2.60 0.24 . . . . . . 24 ASP HB3 . 6605 1 199 . 1 1 24 24 ASP C C 13 176.87 0.01 . . . . . . 24 ASP C . 6605 1 200 . 1 1 24 24 ASP CA C 13 56.19 0.01 . . . . . . 24 ASP CA . 6605 1 201 . 1 1 24 24 ASP CB C 13 38.54 0.11 . . . . . . 24 ASP CB . 6605 1 202 . 1 1 24 24 ASP N N 15 120.56 0.24 . . . . . . 24 ASP N . 6605 1 203 . 1 1 25 25 GLY H H 1 9.29 0.06 . . . . . . 25 GLY HN . 6605 1 204 . 1 1 25 25 GLY HA2 H 1 3.89 0.35 . . . . . . 25 GLY HA1 . 6605 1 205 . 1 1 25 25 GLY HA3 H 1 3.88 0.33 . . . . . . 25 GLY HA2 . 6605 1 206 . 1 1 25 25 GLY C C 13 174.30 0.01 . . . . . . 25 GLY C . 6605 1 207 . 1 1 25 25 GLY CA C 13 44.80 0.01 . . . . . . 25 GLY CA . 6605 1 208 . 1 1 25 25 GLY N N 15 111.23 0.42 . . . . . . 25 GLY N . 6605 1 209 . 1 1 26 26 GLU H H 1 8.14 0.02 . . . . . . 26 GLU HN . 6605 1 210 . 1 1 26 26 GLU HA H 1 4.25 0.06 . . . . . . 26 GLU HA . 6605 1 211 . 1 1 26 26 GLU HB2 H 1 2.24 0.01 . . . . . . 26 GLU HB2 . 6605 1 212 . 1 1 26 26 GLU HB3 H 1 2.09 0.01 . . . . . . 26 GLU HB3 . 6605 1 213 . 1 1 26 26 GLU C C 13 174.96 0.01 . . . . . . 26 GLU C . 6605 1 214 . 1 1 26 26 GLU CA C 13 57.41 0.01 . . . . . . 26 GLU CA . 6605 1 215 . 1 1 26 26 GLU CB C 13 29.57 0.17 . . . . . . 26 GLU CB . 6605 1 216 . 1 1 26 26 GLU CG C 13 35.66 0.01 . . . . . . 26 GLU CG . 6605 1 217 . 1 1 26 26 GLU N N 15 120.56 0.15 . . . . . . 26 GLU N . 6605 1 218 . 1 1 27 27 PHE H H 1 7.14 0.02 . . . . . . 27 PHE HN . 6605 1 219 . 1 1 27 27 PHE HA H 1 4.96 0.02 . . . . . . 27 PHE HA . 6605 1 220 . 1 1 27 27 PHE HB2 H 1 3.36 0.08 . . . . . . 27 PHE HB2 . 6605 1 221 . 1 1 27 27 PHE HB3 H 1 3.32 0.09 . . . . . . 27 PHE HB3 . 6605 1 222 . 1 1 27 27 PHE HZ H 1 7.29 0.02 . . . . . . 27 PHE HZ . 6605 1 223 . 1 1 27 27 PHE C C 13 172.87 0.01 . . . . . . 27 PHE C . 6605 1 224 . 1 1 27 27 PHE CA C 13 56.01 0.01 . . . . . . 27 PHE CA . 6605 1 225 . 1 1 27 27 PHE CB C 13 37.97 0.15 . . . . . . 27 PHE CB . 6605 1 226 . 1 1 27 27 PHE N N 15 110.08 0.26 . . . . . . 27 PHE N . 6605 1 227 . 1 1 28 28 VAL H H 1 8.86 0.02 . . . . . . 28 VAL HN . 6605 1 228 . 1 1 28 28 VAL HA H 1 4.80 0.01 . . . . . . 28 VAL HA . 6605 1 229 . 1 1 28 28 VAL HB H 1 2.09 0.05 . . . . . . 28 VAL HB . 6605 1 230 . 1 1 28 28 VAL C C 13 173.63 0.01 . . . . . . 28 VAL C . 6605 1 231 . 1 1 28 28 VAL CA C 13 59.29 0.01 . . . . . . 28 VAL CA . 6605 1 232 . 1 1 28 28 VAL CB C 13 33.70 0.01 . . . . . . 28 VAL CB . 6605 1 233 . 1 1 28 28 VAL CG1 C 13 18.38 0.16 . . . . . . 28 VAL CG1 . 6605 1 234 . 1 1 28 28 VAL CG2 C 13 20.96 0.20 . . . . . . 28 VAL CG2 . 6605 1 235 . 1 1 28 28 VAL N N 15 109.01 0.18 . . . . . . 28 VAL N . 6605 1 236 . 1 1 29 29 PHE H H 1 8.91 0.02 . . . . . . 29 PHE HN . 6605 1 237 . 1 1 29 29 PHE HA H 1 5.86 0.02 . . . . . . 29 PHE HA . 6605 1 238 . 1 1 29 29 PHE HB2 H 1 2.92 0.11 . . . . . . 29 PHE HB2 . 6605 1 239 . 1 1 29 29 PHE HB3 H 1 2.83 0.11 . . . . . . 29 PHE HB3 . 6605 1 240 . 1 1 29 29 PHE HZ H 1 7.32 0.02 . . . . . . 29 PHE HZ . 6605 1 241 . 1 1 29 29 PHE C C 13 169.91 0.01 . . . . . . 29 PHE C . 6605 1 242 . 1 1 29 29 PHE CA C 13 54.36 0.01 . . . . . . 29 PHE CA . 6605 1 243 . 1 1 29 29 PHE CB C 13 42.41 0.06 . . . . . . 29 PHE CB . 6605 1 244 . 1 1 29 29 PHE N N 15 120.01 0.30 . . . . . . 29 PHE N . 6605 1 245 . 1 1 30 30 ALA H H 1 9.24 0.02 . . . . . . 30 ALA HN . 6605 1 246 . 1 1 30 30 ALA HA H 1 4.76 0.10 . . . . . . 30 ALA HA . 6605 1 247 . 1 1 30 30 ALA C C 13 174.26 0.01 . . . . . . 30 ALA C . 6605 1 248 . 1 1 30 30 ALA CA C 13 49.67 0.01 . . . . . . 30 ALA CA . 6605 1 249 . 1 1 30 30 ALA CB C 13 19.90 0.13 . . . . . . 30 ALA CB . 6605 1 250 . 1 1 30 30 ALA N N 15 126.38 0.25 . . . . . . 30 ALA N . 6605 1 251 . 1 1 31 31 VAL H H 1 8.42 0.02 . . . . . . 31 VAL HN . 6605 1 252 . 1 1 31 31 VAL HA H 1 4.56 0.01 . . . . . . 31 VAL HA . 6605 1 253 . 1 1 31 31 VAL HB H 1 2.37 0.01 . . . . . . 31 VAL HB . 6605 1 254 . 1 1 31 31 VAL C C 13 176.99 0.01 . . . . . . 31 VAL C . 6605 1 255 . 1 1 31 31 VAL CA C 13 61.87 0.01 . . . . . . 31 VAL CA . 6605 1 256 . 1 1 31 31 VAL CB C 13 31.51 0.01 . . . . . . 31 VAL CB . 6605 1 257 . 1 1 31 31 VAL CG1 C 13 21.99 0.17 . . . . . . 31 VAL CG1 . 6605 1 258 . 1 1 31 31 VAL CG2 C 13 20.98 0.10 . . . . . . 31 VAL CG2 . 6605 1 259 . 1 1 31 31 VAL N N 15 124.07 0.19 . . . . . . 31 VAL N . 6605 1 260 . 1 1 32 32 ARG H H 1 9.11 0.03 . . . . . . 32 ARG HN . 6605 1 261 . 1 1 32 32 ARG HA H 1 4.17 0.02 . . . . . . 32 ARG HA . 6605 1 262 . 1 1 32 32 ARG C C 13 176.46 0.01 . . . . . . 32 ARG C . 6605 1 263 . 1 1 32 32 ARG CA C 13 58.84 0.01 . . . . . . 32 ARG CA . 6605 1 264 . 1 1 32 32 ARG CB C 13 29.41 0.14 . . . . . . 32 ARG CB . 6605 1 265 . 1 1 32 32 ARG CG C 13 26.16 0.01 . . . . . . 32 ARG CG . 6605 1 266 . 1 1 32 32 ARG CD C 13 42.37 0.01 . . . . . . 32 ARG CD . 6605 1 267 . 1 1 32 32 ARG N N 15 126.67 0.32 . . . . . . 32 ARG N . 6605 1 268 . 1 1 33 33 THR H H 1 7.41 0.01 . . . . . . 33 THR HN . 6605 1 269 . 1 1 33 33 THR HA H 1 3.96 0.01 . . . . . . 33 THR HA . 6605 1 270 . 1 1 33 33 THR HB H 1 4.07 0.13 . . . . . . 33 THR HB . 6605 1 271 . 1 1 33 33 THR C C 13 175.60 0.01 . . . . . . 33 THR C . 6605 1 272 . 1 1 33 33 THR CA C 13 62.11 0.01 . . . . . . 33 THR CA . 6605 1 273 . 1 1 33 33 THR CB C 13 67.07 0.01 . . . . . . 33 THR CB . 6605 1 274 . 1 1 33 33 THR CG2 C 13 22.86 0.44 . . . . . . 33 THR CG2 . 6605 1 275 . 1 1 33 33 THR N N 15 106.46 0.14 . . . . . . 33 THR N . 6605 1 276 . 1 1 34 34 THR H H 1 7.05 0.02 . . . . . . 34 THR HN . 6605 1 277 . 1 1 34 34 THR HA H 1 4.27 0.03 . . . . . . 34 THR HA . 6605 1 278 . 1 1 34 34 THR HB H 1 3.71 0.40 . . . . . . 34 THR HB . 6605 1 279 . 1 1 34 34 THR HG1 H 1 4.27 0.01 . . . . . . 34 THR HG1 . 6605 1 280 . 1 1 34 34 THR C C 13 175.96 0.01 . . . . . . 34 THR C . 6605 1 281 . 1 1 34 34 THR CA C 13 61.17 0.01 . . . . . . 34 THR CA . 6605 1 282 . 1 1 34 34 THR CB C 13 69.00 0.01 . . . . . . 34 THR CB . 6605 1 283 . 1 1 34 34 THR CG2 C 13 21.13 0.01 . . . . . . 34 THR CG2 . 6605 1 284 . 1 1 34 34 THR N N 15 109.45 0.20 . . . . . . 34 THR N . 6605 1 285 . 1 1 35 35 GLY H H 1 8.46 0.02 . . . . . . 35 GLY HN . 6605 1 286 . 1 1 35 35 GLY HA2 H 1 3.95 0.25 . . . . . . 35 GLY HA1 . 6605 1 287 . 1 1 35 35 GLY HA3 H 1 3.85 0.19 . . . . . . 35 GLY HA2 . 6605 1 288 . 1 1 35 35 GLY C C 13 173.33 0.01 . . . . . . 35 GLY C . 6605 1 289 . 1 1 35 35 GLY CA C 13 46.40 0.01 . . . . . . 35 GLY CA . 6605 1 290 . 1 1 35 35 GLY N N 15 110.24 0.25 . . . . . . 35 GLY N . 6605 1 291 . 1 1 36 36 ILE H H 1 7.71 0.02 . . . . . . 36 ILE HN . 6605 1 292 . 1 1 36 36 ILE HA H 1 4.88 0.40 . . . . . . 36 ILE HA . 6605 1 293 . 1 1 36 36 ILE HB H 1 1.64 0.35 . . . . . . 36 ILE HB . 6605 1 294 . 1 1 36 36 ILE C C 13 173.62 0.01 . . . . . . 36 ILE C . 6605 1 295 . 1 1 36 36 ILE CA C 13 60.46 0.01 . . . . . . 36 ILE CA . 6605 1 296 . 1 1 36 36 ILE CB C 13 39.17 0.01 . . . . . . 36 ILE CB . 6605 1 297 . 1 1 36 36 ILE CG1 C 13 31.07 0.01 . . . . . . 36 ILE CG1 . 6605 1 298 . 1 1 36 36 ILE CG2 C 13 16.48 0.01 . . . . . . 36 ILE CG2 . 6605 1 299 . 1 1 36 36 ILE CD1 C 13 11.98 0.64 . . . . . . 36 ILE CD1 . 6605 1 300 . 1 1 36 36 ILE N N 15 125.87 0.20 . . . . . . 36 ILE N . 6605 1 301 . 1 1 37 37 PHE H H 1 8.11 0.03 . . . . . . 37 PHE HN . 6605 1 302 . 1 1 37 37 PHE HA H 1 5.68 0.10 . . . . . . 37 PHE HA . 6605 1 303 . 1 1 37 37 PHE HB2 H 1 2.95 0.10 . . . . . . 37 PHE HB2 . 6605 1 304 . 1 1 37 37 PHE HB3 H 1 1.01 0.10 . . . . . . 37 PHE HB3 . 6605 1 305 . 1 1 37 37 PHE HZ H 1 6.78 0.01 . . . . . . 37 PHE HZ . 6605 1 306 . 1 1 37 37 PHE C C 13 172.00 0.01 . . . . . . 37 PHE C . 6605 1 307 . 1 1 37 37 PHE CA C 13 54.37 0.01 . . . . . . 37 PHE CA . 6605 1 308 . 1 1 37 37 PHE CB C 13 41.85 0.07 . . . . . . 37 PHE CB . 6605 1 309 . 1 1 37 37 PHE N N 15 119.49 0.30 . . . . . . 37 PHE N . 6605 1 310 . 1 1 38 38 SMC H H 1 8.73 0.02 . . . . . . 38 CYS HN . 6605 1 311 . 1 1 38 38 SMC HA H 1 4.05 0.02 . . . . . . 38 CYS HA . 6605 1 312 . 1 1 38 38 SMC HB2 H 1 2.00 1.37 . . . . . . 38 CYS HB2 . 6605 1 313 . 1 1 38 38 SMC HB3 H 1 2.00 1.40 . . . . . . 38 CYS HB3 . 6605 1 314 . 1 1 38 38 SMC C C 13 172.58 0.01 . . . . . . 38 CYS C . 6605 1 315 . 1 1 38 38 SMC CA C 13 53.08 0.01 . . . . . . 38 CYS CA . 6605 1 316 . 1 1 38 38 SMC CB C 13 44.64 0.01 . . . . . . 38 CYS CB . 6605 1 317 . 1 1 38 38 SMC N N 15 116.51 0.20 . . . . . . 38 CYS N . 6605 1 318 . 1 1 39 39 ARG H H 1 8.89 0.02 . . . . . . 39 ARG HN . 6605 1 319 . 1 1 39 39 ARG HA H 1 4.72 0.01 . . . . . . 39 ARG HA . 6605 1 320 . 1 1 39 39 ARG HB2 H 1 1.71 0.01 . . . . . . 39 ARG HB2 . 6605 1 321 . 1 1 39 39 ARG HB3 H 1 1.85 0.01 . . . . . . 39 ARG HB3 . 6605 1 322 . 1 1 39 39 ARG HG2 H 1 1.49 0.01 . . . . . . 39 ARG HG2 . 6605 1 323 . 1 1 39 39 ARG HG3 H 1 1.56 0.01 . . . . . . 39 ARG HG3 . 6605 1 324 . 1 1 39 39 ARG C C 13 174.20 0.01 . . . . . . 39 ARG C . 6605 1 325 . 1 1 39 39 ARG CA C 13 53.90 0.01 . . . . . . 39 ARG CA . 6605 1 326 . 1 1 39 39 ARG CB C 13 28.77 0.01 . . . . . . 39 ARG CB . 6605 1 327 . 1 1 39 39 ARG N N 15 122.05 0.18 . . . . . . 39 ARG N . 6605 1 328 . 1 1 40 40 PRO HA H 1 4.24 0.04 . . . . . . 40 PRO HA . 6605 1 329 . 1 1 40 40 PRO C C 13 174.78 0.01 . . . . . . 40 PRO C . 6605 1 330 . 1 1 40 40 PRO CA C 13 65.39 0.01 . . . . . . 40 PRO CA . 6605 1 331 . 1 1 40 40 PRO CB C 13 30.41 0.01 . . . . . . 40 PRO CB . 6605 1 332 . 1 1 41 41 SER H H 1 8.23 0.04 . . . . . . 41 SER HN . 6605 1 333 . 1 1 41 41 SER HA H 1 3.52 0.01 . . . . . . 41 SER HA . 6605 1 334 . 1 1 41 41 SER HB2 H 1 3.56 0.36 . . . . . . 41 SER HB2 . 6605 1 335 . 1 1 41 41 SER HB3 H 1 3.56 0.39 . . . . . . 41 SER HB3 . 6605 1 336 . 1 1 41 41 SER C C 13 173.50 0.01 . . . . . . 41 SER C . 6605 1 337 . 1 1 41 41 SER CA C 13 57.91 0.01 . . . . . . 41 SER CA . 6605 1 338 . 1 1 41 41 SER CB C 13 61.60 0.01 . . . . . . 41 SER CB . 6605 1 339 . 1 1 41 41 SER N N 15 107.28 0.21 . . . . . . 41 SER N . 6605 1 340 . 1 1 42 42 CYS H H 1 7.80 0.02 . . . . . . 42 CYS HN . 6605 1 341 . 1 1 42 42 CYS HA H 1 3.74 0.03 . . . . . . 42 CYS HA . 6605 1 342 . 1 1 42 42 CYS HB2 H 1 3.12 0.23 . . . . . . 42 CYS HB2 . 6605 1 343 . 1 1 42 42 CYS HB3 H 1 3.04 0.34 . . . . . . 42 CYS HB3 . 6605 1 344 . 1 1 42 42 CYS C C 13 174.84 0.01 . . . . . . 42 CYS C . 6605 1 345 . 1 1 42 42 CYS CA C 13 61.87 0.01 . . . . . . 42 CYS CA . 6605 1 346 . 1 1 42 42 CYS CB C 13 30.00 0.18 . . . . . . 42 CYS CB . 6605 1 347 . 1 1 42 42 CYS N N 15 125.39 0.18 . . . . . . 42 CYS N . 6605 1 348 . 1 1 43 43 ARG H H 1 8.23 0.04 . . . . . . 43 ARG HN . 6605 1 349 . 1 1 43 43 ARG HA H 1 3.99 0.19 . . . . . . 43 ARG HA . 6605 1 350 . 1 1 43 43 ARG HE H 1 7.24 0.01 . . . . . . 43 ARG HE . 6605 1 351 . 1 1 43 43 ARG C C 13 173.54 0.01 . . . . . . 43 ARG C . 6605 1 352 . 1 1 43 43 ARG CA C 13 54.72 0.01 . . . . . . 43 ARG CA . 6605 1 353 . 1 1 43 43 ARG CB C 13 27.68 0.01 . . . . . . 43 ARG CB . 6605 1 354 . 1 1 43 43 ARG CD C 13 40.70 0.01 . . . . . . 43 ARG CD . 6605 1 355 . 1 1 43 43 ARG N N 15 123.90 0.27 . . . . . . 43 ARG N . 6605 1 356 . 1 1 43 43 ARG NE N 15 108.14 0.01 . . . . . . 43 ARG NE . 6605 1 357 . 1 1 44 44 ALA H H 1 8.01 0.02 . . . . . . 44 ALA HN . 6605 1 358 . 1 1 44 44 ALA HA H 1 3.97 0.02 . . . . . . 44 ALA HA . 6605 1 359 . 1 1 44 44 ALA C C 13 176.41 0.01 . . . . . . 44 ALA C . 6605 1 360 . 1 1 44 44 ALA CA C 13 52.26 0.01 . . . . . . 44 ALA CA . 6605 1 361 . 1 1 44 44 ALA CB C 13 19.20 0.17 . . . . . . 44 ALA CB . 6605 1 362 . 1 1 44 44 ALA N N 15 121.06 0.20 . . . . . . 44 ALA N . 6605 1 363 . 1 1 45 45 ARG H H 1 9.04 0.02 . . . . . . 45 ARG HN . 6605 1 364 . 1 1 45 45 ARG HA H 1 3.62 0.19 . . . . . . 45 ARG HA . 6605 1 365 . 1 1 45 45 ARG HE H 1 6.95 0.01 . . . . . . 45 ARG HE . 6605 1 366 . 1 1 45 45 ARG C C 13 173.79 0.01 . . . . . . 45 ARG C . 6605 1 367 . 1 1 45 45 ARG CA C 13 56.01 0.01 . . . . . . 45 ARG CA . 6605 1 368 . 1 1 45 45 ARG CB C 13 29.32 0.01 . . . . . . 45 ARG CB . 6605 1 369 . 1 1 45 45 ARG N N 15 120.61 0.14 . . . . . . 45 ARG N . 6605 1 370 . 1 1 45 45 ARG NE N 15 108.14 0.01 . . . . . . 45 ARG NE . 6605 1 371 . 1 1 46 46 HIS H H 1 8.74 0.02 . . . . . . 46 HIS HN . 6605 1 372 . 1 1 46 46 HIS HA H 1 4.44 0.01 . . . . . . 46 HIS HA . 6605 1 373 . 1 1 46 46 HIS HB2 H 1 2.85 0.01 . . . . . . 46 HIS HB2 . 6605 1 374 . 1 1 46 46 HIS HB3 H 1 2.98 0.01 . . . . . . 46 HIS HB3 . 6605 1 375 . 1 1 46 46 HIS HD2 H 1 7.25 0.03 . . . . . . 46 HIS HD2 . 6605 1 376 . 1 1 46 46 HIS HE1 H 1 8.19 0.07 . . . . . . 46 HIS HE1 . 6605 1 377 . 1 1 46 46 HIS C C 13 174.09 0.01 . . . . . . 46 HIS C . 6605 1 378 . 1 1 46 46 HIS CA C 13 55.77 0.01 . . . . . . 46 HIS CA . 6605 1 379 . 1 1 46 46 HIS CB C 13 27.70 0.01 . . . . . . 46 HIS CB . 6605 1 380 . 1 1 46 46 HIS N N 15 120.16 0.09 . . . . . . 46 HIS N . 6605 1 381 . 1 1 47 47 ALA H H 1 8.34 0.04 . . . . . . 47 ALA HN . 6605 1 382 . 1 1 47 47 ALA HA H 1 4.30 0.25 . . . . . . 47 ALA HA . 6605 1 383 . 1 1 47 47 ALA C C 13 177.10 0.01 . . . . . . 47 ALA C . 6605 1 384 . 1 1 47 47 ALA CA C 13 49.91 0.01 . . . . . . 47 ALA CA . 6605 1 385 . 1 1 47 47 ALA CB C 13 21.05 0.11 . . . . . . 47 ALA CB . 6605 1 386 . 1 1 47 47 ALA N N 15 125.23 0.25 . . . . . . 47 ALA N . 6605 1 387 . 1 1 48 48 LEU H H 1 9.49 0.03 . . . . . . 48 LEU HN . 6605 1 388 . 1 1 48 48 LEU HA H 1 4.40 0.28 . . . . . . 48 LEU HA . 6605 1 389 . 1 1 48 48 LEU HG H 1 1.58 0.01 . . . . . . 48 LEU HG . 6605 1 390 . 1 1 48 48 LEU C C 13 178.38 0.01 . . . . . . 48 LEU C . 6605 1 391 . 1 1 48 48 LEU CA C 13 54.13 0.01 . . . . . . 48 LEU CA . 6605 1 392 . 1 1 48 48 LEU CB C 13 40.20 0.09 . . . . . . 48 LEU CB . 6605 1 393 . 1 1 48 48 LEU CD1 C 13 24.48 0.01 . . . . . . 48 LEU CD1 . 6605 1 394 . 1 1 48 48 LEU CD2 C 13 21.13 0.01 . . . . . . 48 LEU CD2 . 6605 1 395 . 1 1 48 48 LEU N N 15 119.40 0.22 . . . . . . 48 LEU N . 6605 1 396 . 1 1 49 49 ARG H H 1 8.37 0.03 . . . . . . 49 ARG HN . 6605 1 397 . 1 1 49 49 ARG HA H 1 2.49 0.10 . . . . . . 49 ARG HA . 6605 1 398 . 1 1 49 49 ARG HB2 H 1 1.41 0.28 . . . . . . 49 ARG HB2 . 6605 1 399 . 1 1 49 49 ARG HB3 H 1 1.35 0.26 . . . . . . 49 ARG HB3 . 6605 1 400 . 1 1 49 49 ARG HG2 H 1 0.98 0.01 . . . . . . 49 ARG HG2 . 6605 1 401 . 1 1 49 49 ARG HG3 H 1 0.31 0.01 . . . . . . 49 ARG HG3 . 6605 1 402 . 1 1 49 49 ARG C C 13 177.57 0.01 . . . . . . 49 ARG C . 6605 1 403 . 1 1 49 49 ARG CA C 13 57.88 0.01 . . . . . . 49 ARG CA . 6605 1 404 . 1 1 49 49 ARG CB C 13 27.76 0.11 . . . . . . 49 ARG CB . 6605 1 405 . 1 1 49 49 ARG CG C 13 25.60 0.01 . . . . . . 49 ARG CG . 6605 1 406 . 1 1 49 49 ARG CD C 13 40.14 0.01 . . . . . . 49 ARG CD . 6605 1 407 . 1 1 49 49 ARG N N 15 123.29 0.23 . . . . . . 49 ARG N . 6605 1 408 . 1 1 50 50 GLU H H 1 8.97 0.04 . . . . . . 50 GLU HN . 6605 1 409 . 1 1 50 50 GLU HA H 1 3.68 0.31 . . . . . . 50 GLU HA . 6605 1 410 . 1 1 50 50 GLU HB2 H 1 1.87 0.11 . . . . . . 50 GLU HB2 . 6605 1 411 . 1 1 50 50 GLU HB3 H 1 1.85 0.14 . . . . . . 50 GLU HB3 . 6605 1 412 . 1 1 50 50 GLU HG2 H 1 1.41 0.01 . . . . . . 50 GLU HG2 . 6605 1 413 . 1 1 50 50 GLU HG3 H 1 1.53 0.01 . . . . . . 50 GLU HG3 . 6605 1 414 . 1 1 50 50 GLU C C 13 175.65 0.01 . . . . . . 50 GLU C . 6605 1 415 . 1 1 50 50 GLU CA C 13 57.65 0.01 . . . . . . 50 GLU CA . 6605 1 416 . 1 1 50 50 GLU CB C 13 32.35 3.90 . . . . . . 50 GLU CB . 6605 1 417 . 1 1 50 50 GLU N N 15 114.90 0.20 . . . . . . 50 GLU N . 6605 1 418 . 1 1 51 51 ASN H H 1 7.93 0.03 . . . . . . 51 ASN HN . 6605 1 419 . 1 1 51 51 ASN HA H 1 4.84 0.02 . . . . . . 51 ASN HA . 6605 1 420 . 1 1 51 51 ASN HB2 H 1 2.88 0.01 . . . . . . 51 ASN HB2 . 6605 1 421 . 1 1 51 51 ASN HB3 H 1 2.97 0.01 . . . . . . 51 ASN HB3 . 6605 1 422 . 1 1 51 51 ASN HD21 H 1 9.10 0.13 . . . . . . 51 ASN HD21 . 6605 1 423 . 1 1 51 51 ASN HD22 H 1 7.00 0.03 . . . . . . 51 ASN HD22 . 6605 1 424 . 1 1 51 51 ASN C C 13 173.33 0.01 . . . . . . 51 ASN C . 6605 1 425 . 1 1 51 51 ASN CA C 13 52.61 0.01 . . . . . . 51 ASN CA . 6605 1 426 . 1 1 51 51 ASN CB C 13 39.09 0.11 . . . . . . 51 ASN CB . 6605 1 427 . 1 1 51 51 ASN N N 15 116.47 0.22 . . . . . . 51 ASN N . 6605 1 428 . 1 1 51 51 ASN ND2 N 15 118.31 0.01 . . . . . . 51 ASN ND2 . 6605 1 429 . 1 1 52 52 VAL H H 1 7.36 0.02 . . . . . . 52 VAL HN . 6605 1 430 . 1 1 52 52 VAL HA H 1 4.90 0.01 . . . . . . 52 VAL HA . 6605 1 431 . 1 1 52 52 VAL HB H 1 1.48 0.02 . . . . . . 52 VAL HB . 6605 1 432 . 1 1 52 52 VAL C C 13 174.09 0.01 . . . . . . 52 VAL C . 6605 1 433 . 1 1 52 52 VAL CA C 13 61.87 0.01 . . . . . . 52 VAL CA . 6605 1 434 . 1 1 52 52 VAL CB C 13 32.60 0.01 . . . . . . 52 VAL CB . 6605 1 435 . 1 1 52 52 VAL CG1 C 13 21.85 0.28 . . . . . . 52 VAL CG1 . 6605 1 436 . 1 1 52 52 VAL CG2 C 13 21.82 0.21 . . . . . . 52 VAL CG2 . 6605 1 437 . 1 1 52 52 VAL N N 15 121.44 0.21 . . . . . . 52 VAL N . 6605 1 438 . 1 1 53 53 SER H H 1 8.79 0.02 . . . . . . 53 SER HN . 6605 1 439 . 1 1 53 53 SER HA H 1 4.23 0.03 . . . . . . 53 SER HA . 6605 1 440 . 1 1 53 53 SER HB2 H 1 3.33 0.10 . . . . . . 53 SER HB2 . 6605 1 441 . 1 1 53 53 SER HB3 H 1 3.45 0.08 . . . . . . 53 SER HB3 . 6605 1 442 . 1 1 53 53 SER C C 13 170.60 0.01 . . . . . . 53 SER C . 6605 1 443 . 1 1 53 53 SER CA C 13 56.01 0.01 . . . . . . 53 SER CA . 6605 1 444 . 1 1 53 53 SER CB C 13 65.86 0.01 . . . . . . 53 SER CB . 6605 1 445 . 1 1 53 53 SER N N 15 121.44 0.21 . . . . . . 53 SER N . 6605 1 446 . 1 1 54 54 PHE H H 1 8.32 0.07 . . . . . . 54 PHE HN . 6605 1 447 . 1 1 54 54 PHE HA H 1 5.20 0.02 . . . . . . 54 PHE HA . 6605 1 448 . 1 1 54 54 PHE HB2 H 1 2.60 0.07 . . . . . . 54 PHE HB2 . 6605 1 449 . 1 1 54 54 PHE HB3 H 1 2.58 0.07 . . . . . . 54 PHE HB3 . 6605 1 450 . 1 1 54 54 PHE HZ H 1 7.22 0.10 . . . . . . 54 PHE HZ . 6605 1 451 . 1 1 54 54 PHE C C 13 173.16 0.01 . . . . . . 54 PHE C . 6605 1 452 . 1 1 54 54 PHE CA C 13 56.72 0.01 . . . . . . 54 PHE CA . 6605 1 453 . 1 1 54 54 PHE CB C 13 41.30 0.06 . . . . . . 54 PHE CB . 6605 1 454 . 1 1 54 54 PHE N N 15 118.30 0.24 . . . . . . 54 PHE N . 6605 1 455 . 1 1 55 55 TYR H H 1 8.56 0.02 . . . . . . 55 TYR HN . 6605 1 456 . 1 1 55 55 TYR HA H 1 4.55 0.01 . . . . . . 55 TYR HA . 6605 1 457 . 1 1 55 55 TYR HB2 H 1 2.69 0.49 . . . . . . 55 TYR HB2 . 6605 1 458 . 1 1 55 55 TYR HB3 H 1 2.37 0.51 . . . . . . 55 TYR HB3 . 6605 1 459 . 1 1 55 55 TYR C C 13 174.26 0.01 . . . . . . 55 TYR C . 6605 1 460 . 1 1 55 55 TYR CA C 13 56.71 0.01 . . . . . . 55 TYR CA . 6605 1 461 . 1 1 55 55 TYR CB C 13 42.41 0.06 . . . . . . 55 TYR CB . 6605 1 462 . 1 1 55 55 TYR N N 15 117.54 0.20 . . . . . . 55 TYR N . 6605 1 463 . 1 1 56 56 ALA H H 1 8.95 0.06 . . . . . . 56 ALA HN . 6605 1 464 . 1 1 56 56 ALA HA H 1 4.13 0.03 . . . . . . 56 ALA HA . 6605 1 465 . 1 1 56 56 ALA C C 13 176.52 0.01 . . . . . . 56 ALA C . 6605 1 466 . 1 1 56 56 ALA CA C 13 54.60 0.01 . . . . . . 56 ALA CA . 6605 1 467 . 1 1 56 56 ALA CB C 13 18.74 0.25 . . . . . . 56 ALA CB . 6605 1 468 . 1 1 56 56 ALA N N 15 122.42 0.22 . . . . . . 56 ALA N . 6605 1 469 . 1 1 57 57 ASN H H 1 7.03 0.01 . . . . . . 57 ASN HN . 6605 1 470 . 1 1 57 57 ASN HA H 1 4.35 0.01 . . . . . . 57 ASN HA . 6605 1 471 . 1 1 57 57 ASN HB2 H 1 2.94 0.12 . . . . . . 57 ASN HB2 . 6605 1 472 . 1 1 57 57 ASN HB3 H 1 2.93 0.15 . . . . . . 57 ASN HB3 . 6605 1 473 . 1 1 57 57 ASN HD21 H 1 7.42 0.01 . . . . . . 57 ASN HD21 . 6605 1 474 . 1 1 57 57 ASN HD22 H 1 6.83 0.02 . . . . . . 57 ASN HD22 . 6605 1 475 . 1 1 57 57 ASN C C 13 173.27 0.01 . . . . . . 57 ASN C . 6605 1 476 . 1 1 57 57 ASN CA C 13 51.09 0.01 . . . . . . 57 ASN CA . 6605 1 477 . 1 1 57 57 ASN CB C 13 39.51 0.10 . . . . . . 57 ASN CB . 6605 1 478 . 1 1 57 57 ASN N N 15 104.20 0.01 . . . . . . 57 ASN N . 6605 1 479 . 1 1 57 57 ASN ND2 N 15 114.77 0.42 . . . . . . 57 ASN ND2 . 6605 1 480 . 1 1 58 58 ALA H H 1 8.78 0.02 . . . . . . 58 ALA HN . 6605 1 481 . 1 1 58 58 ALA HA H 1 3.66 0.50 . . . . . . 58 ALA HA . 6605 1 482 . 1 1 58 58 ALA C C 13 176.78 0.01 . . . . . . 58 ALA C . 6605 1 483 . 1 1 58 58 ALA CA C 13 54.13 0.01 . . . . . . 58 ALA CA . 6605 1 484 . 1 1 58 58 ALA CB C 13 17.53 0.35 . . . . . . 58 ALA CB . 6605 1 485 . 1 1 58 58 ALA N N 15 120.16 0.22 . . . . . . 58 ALA N . 6605 1 486 . 1 1 59 59 SER H H 1 8.13 0.02 . . . . . . 59 SER HN . 6605 1 487 . 1 1 59 59 SER HA H 1 3.88 0.02 . . . . . . 59 SER HA . 6605 1 488 . 1 1 59 59 SER HB2 H 1 3.85 0.01 . . . . . . 59 SER HB2 . 6605 1 489 . 1 1 59 59 SER HB3 H 1 3.71 0.01 . . . . . . 59 SER HB3 . 6605 1 490 . 1 1 59 59 SER C C 13 176.62 0.01 . . . . . . 59 SER C . 6605 1 491 . 1 1 59 59 SER CA C 13 61.63 0.01 . . . . . . 59 SER CA . 6605 1 492 . 1 1 59 59 SER CB C 13 62.10 1.03 . . . . . . 59 SER CB . 6605 1 493 . 1 1 59 59 SER N N 15 113.58 0.72 . . . . . . 59 SER N . 6605 1 494 . 1 1 60 60 GLU H H 1 7.94 0.02 . . . . . . 60 GLU HN . 6605 1 495 . 1 1 60 60 GLU HA H 1 3.82 0.08 . . . . . . 60 GLU HA . 6605 1 496 . 1 1 60 60 GLU HB2 H 1 2.12 0.03 . . . . . . 60 GLU HB2 . 6605 1 497 . 1 1 60 60 GLU HB3 H 1 1.93 0.15 . . . . . . 60 GLU HB3 . 6605 1 498 . 1 1 60 60 GLU C C 13 177.57 0.01 . . . . . . 60 GLU C . 6605 1 499 . 1 1 60 60 GLU CA C 13 58.59 0.01 . . . . . . 60 GLU CA . 6605 1 500 . 1 1 60 60 GLU CB C 13 29.32 0.01 . . . . . . 60 GLU CB . 6605 1 501 . 1 1 60 60 GLU CG C 13 36.22 0.01 . . . . . . 60 GLU CG . 6605 1 502 . 1 1 60 60 GLU N N 15 121.79 0.21 . . . . . . 60 GLU N . 6605 1 503 . 1 1 61 61 ALA H H 1 6.71 0.02 . . . . . . 61 ALA HN . 6605 1 504 . 1 1 61 61 ALA HA H 1 2.52 0.02 . . . . . . 61 ALA HA . 6605 1 505 . 1 1 61 61 ALA C C 13 178.03 0.01 . . . . . . 61 ALA C . 6605 1 506 . 1 1 61 61 ALA CA C 13 54.02 0.01 . . . . . . 61 ALA CA . 6605 1 507 . 1 1 61 61 ALA CB C 13 15.16 0.24 . . . . . . 61 ALA CB . 6605 1 508 . 1 1 61 61 ALA N N 15 121.94 0.22 . . . . . . 61 ALA N . 6605 1 509 . 1 1 62 62 LEU H H 1 7.98 0.02 . . . . . . 62 LEU HN . 6605 1 510 . 1 1 62 62 LEU HA H 1 4.30 0.03 . . . . . . 62 LEU HA . 6605 1 511 . 1 1 62 62 LEU HB2 H 1 1.62 0.02 . . . . . . 62 LEU HB2 . 6605 1 512 . 1 1 62 62 LEU HB3 H 1 1.32 0.01 . . . . . . 62 LEU HB3 . 6605 1 513 . 1 1 62 62 LEU HG H 1 1.34 0.01 . . . . . . 62 LEU HG . 6605 1 514 . 1 1 62 62 LEU C C 13 181.05 0.01 . . . . . . 62 LEU C . 6605 1 515 . 1 1 62 62 LEU CB C 13 40.97 0.40 . . . . . . 62 LEU CB . 6605 1 516 . 1 1 62 62 LEU CD1 C 13 24.38 0.14 . . . . . . 62 LEU CD1 . 6605 1 517 . 1 1 62 62 LEU CD2 C 13 23.26 0.15 . . . . . . 62 LEU CD2 . 6605 1 518 . 1 1 62 62 LEU N N 15 119.46 0.26 . . . . . . 62 LEU N . 6605 1 519 . 1 1 63 63 ALA H H 1 7.64 0.08 . . . . . . 63 ALA HN . 6605 1 520 . 1 1 63 63 ALA HA H 1 3.90 0.01 . . . . . . 63 ALA HA . 6605 1 521 . 1 1 63 63 ALA C C 13 177.57 0.01 . . . . . . 63 ALA C . 6605 1 522 . 1 1 63 63 ALA CA C 13 53.90 0.01 . . . . . . 63 ALA CA . 6605 1 523 . 1 1 63 63 ALA CB C 13 16.74 0.10 . . . . . . 63 ALA CB . 6605 1 524 . 1 1 63 63 ALA N N 15 122.25 0.46 . . . . . . 63 ALA N . 6605 1 525 . 1 1 64 64 ALA H H 1 7.00 0.02 . . . . . . 64 ALA HN . 6605 1 526 . 1 1 64 64 ALA HA H 1 4.17 0.02 . . . . . . 64 ALA HA . 6605 1 527 . 1 1 64 64 ALA C C 13 175.83 0.01 . . . . . . 64 ALA C . 6605 1 528 . 1 1 64 64 ALA CA C 13 51.56 0.01 . . . . . . 64 ALA CA . 6605 1 529 . 1 1 64 64 ALA CB C 13 17.82 0.36 . . . . . . 64 ALA CB . 6605 1 530 . 1 1 64 64 ALA N N 15 118.46 0.16 . . . . . . 64 ALA N . 6605 1 531 . 1 1 65 65 GLY H H 1 7.52 0.05 . . . . . . 65 GLY HN . 6605 1 532 . 1 1 65 65 GLY HA2 H 1 3.57 0.26 . . . . . . 65 GLY HA1 . 6605 1 533 . 1 1 65 65 GLY HA3 H 1 3.73 0.27 . . . . . . 65 GLY HA2 . 6605 1 534 . 1 1 65 65 GLY C C 13 173.21 0.01 . . . . . . 65 GLY C . 6605 1 535 . 1 1 65 65 GLY CA C 13 44.75 0.01 . . . . . . 65 GLY CA . 6605 1 536 . 1 1 65 65 GLY N N 15 132.36 0.01 . . . . . . 65 GLY N . 6605 1 537 . 1 1 66 66 PHE H H 1 7.50 0.03 . . . . . . 66 PHE HN . 6605 1 538 . 1 1 66 66 PHE HA H 1 4.35 0.01 . . . . . . 66 PHE HA . 6605 1 539 . 1 1 66 66 PHE HB2 H 1 2.30 0.01 . . . . . . 66 PHE HB2 . 6605 1 540 . 1 1 66 66 PHE HB3 H 1 2.76 0.02 . . . . . . 66 PHE HB3 . 6605 1 541 . 1 1 66 66 PHE HZ H 1 6.68 0.48 . . . . . . 66 PHE HZ . 6605 1 542 . 1 1 66 66 PHE C C 13 173.04 0.01 . . . . . . 66 PHE C . 6605 1 543 . 1 1 66 66 PHE CA C 13 57.65 0.01 . . . . . . 66 PHE CA . 6605 1 544 . 1 1 66 66 PHE CB C 13 40.73 0.05 . . . . . . 66 PHE CB . 6605 1 545 . 1 1 66 66 PHE N N 15 119.04 0.24 . . . . . . 66 PHE N . 6605 1 546 . 1 1 67 67 ARG H H 1 9.22 0.02 . . . . . . 67 ARG HN . 6605 1 547 . 1 1 67 67 ARG HA H 1 5.11 0.03 . . . . . . 67 ARG HA . 6605 1 548 . 1 1 67 67 ARG HB2 H 1 2.30 0.01 . . . . . . 67 ARG HB2 . 6605 1 549 . 1 1 67 67 ARG HB3 H 1 2.79 0.01 . . . . . . 67 ARG HB3 . 6605 1 550 . 1 1 67 67 ARG C C 13 172.34 0.01 . . . . . . 67 ARG C . 6605 1 551 . 1 1 67 67 ARG CA C 13 51.79 0.01 . . . . . . 67 ARG CA . 6605 1 552 . 1 1 67 67 ARG CB C 13 29.87 0.01 . . . . . . 67 ARG CB . 6605 1 553 . 1 1 67 67 ARG N N 15 120.51 0.21 . . . . . . 67 ARG N . 6605 1 554 . 1 1 68 68 PRO HA H 1 2.78 0.15 . . . . . . 68 PRO HA . 6605 1 555 . 1 1 68 68 PRO HB2 H 1 1.67 0.10 . . . . . . 68 PRO HB2 . 6605 1 556 . 1 1 68 68 PRO HB3 H 1 1.64 0.11 . . . . . . 68 PRO HB3 . 6605 1 557 . 1 1 68 68 PRO HG2 H 1 1.68 0.01 . . . . . . 68 PRO HG2 . 6605 1 558 . 1 1 68 68 PRO HG3 H 1 1.49 0.01 . . . . . . 68 PRO HG3 . 6605 1 559 . 1 1 68 68 PRO C C 13 175.83 0.01 . . . . . . 68 PRO C . 6605 1 560 . 1 1 68 68 PRO CA C 13 62.09 0.01 . . . . . . 68 PRO CA . 6605 1 561 . 1 1 68 68 PRO CB C 13 30.96 0.01 . . . . . . 68 PRO CB . 6605 1 562 . 1 1 68 68 PRO CG C 13 26.72 0.01 . . . . . . 68 PRO CG . 6605 1 563 . 1 1 69 69 CYS H H 1 7.29 0.03 . . . . . . 69 CYS HN . 6605 1 564 . 1 1 69 69 CYS HA H 1 3.98 0.02 . . . . . . 69 CYS HA . 6605 1 565 . 1 1 69 69 CYS C C 13 176.53 0.01 . . . . . . 69 CYS C . 6605 1 566 . 1 1 69 69 CYS CA C 13 58.62 0.01 . . . . . . 69 CYS CA . 6605 1 567 . 1 1 69 69 CYS CB C 13 34.25 0.01 . . . . . . 69 CYS CB . 6605 1 568 . 1 1 69 69 CYS N N 15 127.60 0.19 . . . . . . 69 CYS N . 6605 1 569 . 1 1 70 70 LYS H H 1 9.80 0.02 . . . . . . 70 LYS HN . 6605 1 570 . 1 1 70 70 LYS HA H 1 4.22 0.34 . . . . . . 70 LYS HA . 6605 1 571 . 1 1 70 70 LYS C C 13 176.40 0.01 . . . . . . 70 LYS C . 6605 1 572 . 1 1 70 70 LYS CA C 13 58.35 0.01 . . . . . . 70 LYS CA . 6605 1 573 . 1 1 70 70 LYS CB C 13 32.12 0.01 . . . . . . 70 LYS CB . 6605 1 574 . 1 1 70 70 LYS N N 15 129.10 0.01 . . . . . . 70 LYS N . 6605 1 575 . 1 1 71 71 ARG H H 1 9.69 0.02 . . . . . . 71 ARG HN . 6605 1 576 . 1 1 71 71 ARG HA H 1 4.25 0.02 . . . . . . 71 ARG HA . 6605 1 577 . 1 1 71 71 ARG HB2 H 1 1.82 0.01 . . . . . . 71 ARG HB2 . 6605 1 578 . 1 1 71 71 ARG HB3 H 1 1.50 0.01 . . . . . . 71 ARG HB3 . 6605 1 579 . 1 1 71 71 ARG C C 13 176.41 0.01 . . . . . . 71 ARG C . 6605 1 580 . 1 1 71 71 ARG CA C 13 57.42 0.01 . . . . . . 71 ARG CA . 6605 1 581 . 1 1 71 71 ARG CB C 13 30.96 0.01 . . . . . . 71 ARG CB . 6605 1 582 . 1 1 71 71 ARG N N 15 121.55 0.19 . . . . . . 71 ARG N . 6605 1 583 . 1 1 72 72 CYS H H 1 8.21 0.01 . . . . . . 72 CYS HN . 6605 1 584 . 1 1 72 72 CYS HA H 1 4.81 0.03 . . . . . . 72 CYS HA . 6605 1 585 . 1 1 72 72 CYS HB2 H 1 2.92 0.09 . . . . . . 72 CYS HB2 . 6605 1 586 . 1 1 72 72 CYS HB3 H 1 2.92 0.15 . . . . . . 72 CYS HB3 . 6605 1 587 . 1 1 72 72 CYS C C 13 174.08 0.01 . . . . . . 72 CYS C . 6605 1 588 . 1 1 72 72 CYS CA C 13 58.34 0.01 . . . . . . 72 CYS CA . 6605 1 589 . 1 1 72 72 CYS CB C 13 31.21 0.03 . . . . . . 72 CYS CB . 6605 1 590 . 1 1 72 72 CYS N N 15 116.06 0.21 . . . . . . 72 CYS N . 6605 1 591 . 1 1 73 73 GLN H H 1 7.21 0.02 . . . . . . 73 GLN HN . 6605 1 592 . 1 1 73 73 GLN HA H 1 4.05 0.02 . . . . . . 73 GLN HA . 6605 1 593 . 1 1 73 73 GLN HB2 H 1 1.83 0.01 . . . . . . 73 GLN HB2 . 6605 1 594 . 1 1 73 73 GLN HB3 H 1 1.94 0.01 . . . . . . 73 GLN HB3 . 6605 1 595 . 1 1 73 73 GLN HE21 H 1 7.32 0.01 . . . . . . 73 GLN HE21 . 6605 1 596 . 1 1 73 73 GLN HE22 H 1 6.64 0.01 . . . . . . 73 GLN HE22 . 6605 1 597 . 1 1 73 73 GLN C C 13 173.76 0.01 . . . . . . 73 GLN C . 6605 1 598 . 1 1 73 73 GLN CA C 13 55.99 0.01 . . . . . . 73 GLN CA . 6605 1 599 . 1 1 73 73 GLN CB C 13 27.13 0.01 . . . . . . 73 GLN CB . 6605 1 600 . 1 1 73 73 GLN N N 15 116.76 0.18 . . . . . . 73 GLN N . 6605 1 601 . 1 1 73 73 GLN NE2 N 15 111.14 0.01 . . . . . . 73 GLN NE2 . 6605 1 602 . 1 1 74 74 PRO HB2 H 1 1.54 0.24 . . . . . . 74 PRO HB2 . 6605 1 603 . 1 1 74 74 PRO HB3 H 1 1.71 0.01 . . . . . . 74 PRO HB3 . 6605 1 604 . 1 1 74 74 PRO HG2 H 1 1.71 0.01 . . . . . . 74 PRO HG2 . 6605 1 605 . 1 1 74 74 PRO HG3 H 1 1.37 0.01 . . . . . . 74 PRO HG3 . 6605 1 606 . 1 1 74 74 PRO C C 13 174.09 0.01 . . . . . . 74 PRO C . 6605 1 607 . 1 1 74 74 PRO CA C 13 63.98 0.01 . . . . . . 74 PRO CA . 6605 1 608 . 1 1 75 75 ASP H H 1 9.66 0.02 . . . . . . 75 ASP HN . 6605 1 609 . 1 1 75 75 ASP HA H 1 4.23 0.02 . . . . . . 75 ASP HA . 6605 1 610 . 1 1 75 75 ASP C C 13 173.55 0.01 . . . . . . 75 ASP C . 6605 1 611 . 1 1 75 75 ASP CA C 13 52.96 0.01 . . . . . . 75 ASP CA . 6605 1 612 . 1 1 75 75 ASP CB C 13 39.10 0.12 . . . . . . 75 ASP CB . 6605 1 613 . 1 1 75 75 ASP N N 15 116.79 0.52 . . . . . . 75 ASP N . 6605 1 614 . 1 1 76 76 LYS H H 1 7.65 0.01 . . . . . . 76 LYS HN . 6605 1 615 . 1 1 76 76 LYS HA H 1 4.47 0.02 . . . . . . 76 LYS HA . 6605 1 616 . 1 1 76 76 LYS HB2 H 1 1.65 0.01 . . . . . . 76 LYS HB2 . 6605 1 617 . 1 1 76 76 LYS HB3 H 1 1.76 0.01 . . . . . . 76 LYS HB3 . 6605 1 618 . 1 1 76 76 LYS HG2 H 1 1.16 0.01 . . . . . . 76 LYS HG2 . 6605 1 619 . 1 1 76 76 LYS HG3 H 1 1.25 0.01 . . . . . . 76 LYS HG3 . 6605 1 620 . 1 1 76 76 LYS C C 13 174.90 0.01 . . . . . . 76 LYS C . 6605 1 621 . 1 1 76 76 LYS CA C 13 53.66 0.01 . . . . . . 76 LYS CA . 6605 1 622 . 1 1 76 76 LYS CB C 13 33.15 0.01 . . . . . . 76 LYS CB . 6605 1 623 . 1 1 76 76 LYS N N 15 120.95 0.23 . . . . . . 76 LYS N . 6605 1 624 . 1 1 77 77 ALA H H 1 8.14 0.02 . . . . . . 77 ALA HN . 6605 1 625 . 1 1 77 77 ALA HA H 1 4.55 0.01 . . . . . . 77 ALA HA . 6605 1 626 . 1 1 77 77 ALA CB C 13 17.77 0.01 . . . . . . 77 ALA CB . 6605 1 627 . 1 1 77 77 ALA N N 15 115.99 0.06 . . . . . . 77 ALA N . 6605 1 628 . 1 1 78 78 ASN H H 1 8.16 0.01 . . . . . . 78 ASN HN . 6605 1 629 . 1 1 78 78 ASN N N 15 116.02 0.01 . . . . . . 78 ASN N . 6605 1 630 . 1 1 79 79 PRO C C 13 175.94 0.01 . . . . . . 79 PRO C . 6605 1 631 . 1 1 79 79 PRO CA C 13 65.38 0.01 . . . . . . 79 PRO CA . 6605 1 632 . 1 1 80 80 ARG H H 1 6.91 0.03 . . . . . . 80 ARG HN . 6605 1 633 . 1 1 80 80 ARG HA H 1 3.91 0.02 . . . . . . 80 ARG HA . 6605 1 634 . 1 1 80 80 ARG C C 13 175.89 0.01 . . . . . . 80 ARG C . 6605 1 635 . 1 1 80 80 ARG CA C 13 60.23 0.01 . . . . . . 80 ARG CA . 6605 1 636 . 1 1 80 80 ARG N N 15 117.29 0.34 . . . . . . 80 ARG N . 6605 1 637 . 1 1 81 81 GLN H H 1 8.38 0.01 . . . . . . 81 GLN HN . 6605 1 638 . 1 1 81 81 GLN HA H 1 4.21 0.02 . . . . . . 81 GLN HA . 6605 1 639 . 1 1 81 81 GLN HB3 H 1 2.62 0.01 . . . . . . 81 GLN HB3 . 6605 1 640 . 1 1 81 81 GLN C C 13 176.06 0.01 . . . . . . 81 GLN C . 6605 1 641 . 1 1 81 81 GLN CA C 13 59.30 0.01 . . . . . . 81 GLN CA . 6605 1 642 . 1 1 81 81 GLN CB C 13 31.29 0.01 . . . . . . 81 GLN CB . 6605 1 643 . 1 1 81 81 GLN N N 15 120.51 0.01 . . . . . . 81 GLN N . 6605 1 644 . 1 1 82 82 HIS H H 1 8.08 0.01 . . . . . . 82 HIS HN . 6605 1 645 . 1 1 82 82 HIS HA H 1 3.78 0.01 . . . . . . 82 HIS HA . 6605 1 646 . 1 1 82 82 HIS C C 13 176.17 0.01 . . . . . . 82 HIS C . 6605 1 647 . 1 1 82 82 HIS CA C 13 57.88 0.01 . . . . . . 82 HIS CA . 6605 1 648 . 1 1 82 82 HIS CB C 13 39.72 0.01 . . . . . . 82 HIS CB . 6605 1 649 . 1 1 82 82 HIS N N 15 116.96 0.19 . . . . . . 82 HIS N . 6605 1 650 . 1 1 83 83 ARG H H 1 7.38 0.01 . . . . . . 83 ARG HN . 6605 1 651 . 1 1 83 83 ARG C C 13 176.88 0.01 . . . . . . 83 ARG C . 6605 1 652 . 1 1 83 83 ARG CA C 13 58.60 0.01 . . . . . . 83 ARG CA . 6605 1 653 . 1 1 83 83 ARG CB C 13 28.67 0.01 . . . . . . 83 ARG CB . 6605 1 654 . 1 1 83 83 ARG CG C 13 26.06 0.01 . . . . . . 83 ARG CG . 6605 1 655 . 1 1 83 83 ARG CD C 13 43.49 0.01 . . . . . . 83 ARG CD . 6605 1 656 . 1 1 83 83 ARG N N 15 118.21 0.01 . . . . . . 83 ARG N . 6605 1 657 . 1 1 84 84 LEU H H 1 7.56 0.05 . . . . . . 84 LEU HN . 6605 1 658 . 1 1 84 84 LEU HA H 1 3.82 0.02 . . . . . . 84 LEU HA . 6605 1 659 . 1 1 84 84 LEU HB2 H 1 1.43 0.01 . . . . . . 84 LEU HB2 . 6605 1 660 . 1 1 84 84 LEU HB3 H 1 1.58 0.01 . . . . . . 84 LEU HB3 . 6605 1 661 . 1 1 84 84 LEU HG H 1 1.41 0.01 . . . . . . 84 LEU HG . 6605 1 662 . 1 1 84 84 LEU C C 13 178.96 0.01 . . . . . . 84 LEU C . 6605 1 663 . 1 1 84 84 LEU CA C 13 56.95 0.01 . . . . . . 84 LEU CA . 6605 1 664 . 1 1 84 84 LEU CB C 13 39.84 0.17 . . . . . . 84 LEU CB . 6605 1 665 . 1 1 84 84 LEU CD1 C 13 23.60 0.01 . . . . . . 84 LEU CD1 . 6605 1 666 . 1 1 84 84 LEU CD2 C 13 22.03 0.01 . . . . . . 84 LEU CD2 . 6605 1 667 . 1 1 84 84 LEU N N 15 119.66 0.29 . . . . . . 84 LEU N . 6605 1 668 . 1 1 85 85 ASP H H 1 8.46 0.10 . . . . . . 85 ASP HN . 6605 1 669 . 1 1 85 85 ASP HA H 1 4.21 0.01 . . . . . . 85 ASP HA . 6605 1 670 . 1 1 85 85 ASP HB2 H 1 2.61 0.15 . . . . . . 85 ASP HB2 . 6605 1 671 . 1 1 85 85 ASP HB3 H 1 2.60 0.17 . . . . . . 85 ASP HB3 . 6605 1 672 . 1 1 85 85 ASP C C 13 176.17 0.01 . . . . . . 85 ASP C . 6605 1 673 . 1 1 85 85 ASP CA C 13 54.61 0.01 . . . . . . 85 ASP CA . 6605 1 674 . 1 1 85 85 ASP CB C 13 39.17 0.01 . . . . . . 85 ASP CB . 6605 1 675 . 1 1 85 85 ASP N N 15 120.64 0.18 . . . . . . 85 ASP N . 6605 1 676 . 1 1 86 86 LYS H H 1 7.43 0.03 . . . . . . 86 LYS HN . 6605 1 677 . 1 1 86 86 LYS HA H 1 4.06 0.01 . . . . . . 86 LYS HA . 6605 1 678 . 1 1 86 86 LYS C C 13 174.78 0.01 . . . . . . 86 LYS C . 6605 1 679 . 1 1 86 86 LYS CA C 13 60.23 0.01 . . . . . . 86 LYS CA . 6605 1 680 . 1 1 86 86 LYS CB C 13 41.81 0.01 . . . . . . 86 LYS CB . 6605 1 681 . 1 1 86 86 LYS N N 15 120.30 0.37 . . . . . . 86 LYS N . 6605 1 682 . 1 1 87 87 ILE H H 1 7.40 0.01 . . . . . . 87 ILE HN . 6605 1 683 . 1 1 87 87 ILE HA H 1 3.60 0.01 . . . . . . 87 ILE HA . 6605 1 684 . 1 1 87 87 ILE HB H 1 2.06 0.03 . . . . . . 87 ILE HB . 6605 1 685 . 1 1 87 87 ILE HG12 H 1 1.53 0.02 . . . . . . 87 ILE HG12 . 6605 1 686 . 1 1 87 87 ILE HG13 H 1 0.99 0.02 . . . . . . 87 ILE HG13 . 6605 1 687 . 1 1 87 87 ILE C C 13 177.20 0.01 . . . . . . 87 ILE C . 6605 1 688 . 1 1 87 87 ILE CA C 13 61.40 0.01 . . . . . . 87 ILE CA . 6605 1 689 . 1 1 87 87 ILE CB C 13 33.58 0.01 . . . . . . 87 ILE CB . 6605 1 690 . 1 1 87 87 ILE CG1 C 13 27.88 0.01 . . . . . . 87 ILE CG1 . 6605 1 691 . 1 1 87 87 ILE CG2 C 13 16.89 0.26 . . . . . . 87 ILE CG2 . 6605 1 692 . 1 1 87 87 ILE CD1 C 13 14.99 0.10 . . . . . . 87 ILE CD1 . 6605 1 693 . 1 1 87 87 ILE N N 15 118.42 0.20 . . . . . . 87 ILE N . 6605 1 694 . 1 1 88 88 THR H H 1 8.40 0.02 . . . . . . 88 THR HN . 6605 1 695 . 1 1 88 88 THR HA H 1 3.68 0.35 . . . . . . 88 THR HA . 6605 1 696 . 1 1 88 88 THR HB H 1 3.77 0.42 . . . . . . 88 THR HB . 6605 1 697 . 1 1 88 88 THR C C 13 174.13 0.01 . . . . . . 88 THR C . 6605 1 698 . 1 1 88 88 THR CA C 13 66.80 0.01 . . . . . . 88 THR CA . 6605 1 699 . 1 1 88 88 THR CB C 13 68.35 0.01 . . . . . . 88 THR CB . 6605 1 700 . 1 1 88 88 THR N N 15 118.64 0.31 . . . . . . 88 THR N . 6605 1 701 . 1 1 89 89 HIS H H 1 7.77 0.02 . . . . . . 89 HIS HN . 6605 1 702 . 1 1 89 89 HIS HA H 1 4.16 0.03 . . . . . . 89 HIS HA . 6605 1 703 . 1 1 89 89 HIS HB2 H 1 3.13 0.10 . . . . . . 89 HIS HB2 . 6605 1 704 . 1 1 89 89 HIS HB3 H 1 3.06 0.11 . . . . . . 89 HIS HB3 . 6605 1 705 . 1 1 89 89 HIS HD2 H 1 6.68 0.02 . . . . . . 89 HIS HD2 . 6605 1 706 . 1 1 89 89 HIS C C 13 175.71 0.01 . . . . . . 89 HIS C . 6605 1 707 . 1 1 89 89 HIS CA C 13 56.59 0.01 . . . . . . 89 HIS CA . 6605 1 708 . 1 1 89 89 HIS N N 15 120.65 0.08 . . . . . . 89 HIS N . 6605 1 709 . 1 1 90 90 ALA H H 1 8.11 0.02 . . . . . . 90 ALA HN . 6605 1 710 . 1 1 90 90 ALA HA H 1 3.78 0.26 . . . . . . 90 ALA HA . 6605 1 711 . 1 1 90 90 ALA CA C 13 55.07 0.01 . . . . . . 90 ALA CA . 6605 1 712 . 1 1 90 90 ALA CB C 13 16.66 0.01 . . . . . . 90 ALA CB . 6605 1 713 . 1 1 90 90 ALA N N 15 120.34 0.45 . . . . . . 90 ALA N . 6605 1 714 . 1 1 91 91 CYS H H 1 8.08 0.02 . . . . . . 91 CYS HN . 6605 1 715 . 1 1 91 91 CYS HA H 1 3.20 0.01 . . . . . . 91 CYS HA . 6605 1 716 . 1 1 91 91 CYS HB2 H 1 2.86 0.01 . . . . . . 91 CYS HB2 . 6605 1 717 . 1 1 91 91 CYS HB3 H 1 2.28 0.01 . . . . . . 91 CYS HB3 . 6605 1 718 . 1 1 91 91 CYS C C 13 174.90 0.01 . . . . . . 91 CYS C . 6605 1 719 . 1 1 91 91 CYS CA C 13 64.38 0.01 . . . . . . 91 CYS CA . 6605 1 720 . 1 1 91 91 CYS CB C 13 26.16 0.01 . . . . . . 91 CYS CB . 6605 1 721 . 1 1 91 91 CYS N N 15 113.68 0.26 . . . . . . 91 CYS N . 6605 1 722 . 1 1 92 92 ARG H H 1 7.30 0.02 . . . . . . 92 ARG HN . 6605 1 723 . 1 1 92 92 ARG HA H 1 3.82 0.02 . . . . . . 92 ARG HA . 6605 1 724 . 1 1 92 92 ARG C C 13 179.54 0.01 . . . . . . 92 ARG C . 6605 1 725 . 1 1 92 92 ARG CA C 13 58.13 0.01 . . . . . . 92 ARG CA . 6605 1 726 . 1 1 92 92 ARG N N 15 115.39 0.20 . . . . . . 92 ARG N . 6605 1 727 . 1 1 93 93 LEU H H 1 7.68 0.03 . . . . . . 93 LEU HN . 6605 1 728 . 1 1 93 93 LEU HA H 1 3.56 0.30 . . . . . . 93 LEU HA . 6605 1 729 . 1 1 93 93 LEU HB2 H 1 1.53 0.02 . . . . . . 93 LEU HB2 . 6605 1 730 . 1 1 93 93 LEU HB3 H 1 1.36 0.02 . . . . . . 93 LEU HB3 . 6605 1 731 . 1 1 93 93 LEU HG H 1 0.94 0.02 . . . . . . 93 LEU HG . 6605 1 732 . 1 1 93 93 LEU C C 13 176.53 0.01 . . . . . . 93 LEU C . 6605 1 733 . 1 1 93 93 LEU CB C 13 40.78 0.01 . . . . . . 93 LEU CB . 6605 1 734 . 1 1 93 93 LEU N N 15 119.56 0.33 . . . . . . 93 LEU N . 6605 1 735 . 1 1 94 94 LEU H H 1 7.14 0.01 . . . . . . 94 LEU HN . 6605 1 736 . 1 1 94 94 LEU HA H 1 3.86 0.02 . . . . . . 94 LEU HA . 6605 1 737 . 1 1 94 94 LEU HB2 H 1 1.54 0.02 . . . . . . 94 LEU HB2 . 6605 1 738 . 1 1 94 94 LEU HB3 H 1 1.38 0.02 . . . . . . 94 LEU HB3 . 6605 1 739 . 1 1 94 94 LEU HG H 1 0.93 0.01 . . . . . . 94 LEU HG . 6605 1 740 . 1 1 94 94 LEU C C 13 175.37 0.01 . . . . . . 94 LEU C . 6605 1 741 . 1 1 94 94 LEU CA C 13 55.35 0.01 . . . . . . 94 LEU CA . 6605 1 742 . 1 1 94 94 LEU CB C 13 43.00 0.01 . . . . . . 94 LEU CB . 6605 1 743 . 1 1 94 94 LEU CD1 C 13 24.80 0.01 . . . . . . 94 LEU CD1 . 6605 1 744 . 1 1 94 94 LEU CD2 C 13 20.80 0.01 . . . . . . 94 LEU CD2 . 6605 1 745 . 1 1 94 94 LEU N N 15 116.45 0.25 . . . . . . 94 LEU N . 6605 1 746 . 1 1 95 95 GLU H H 1 6.62 0.01 . . . . . . 95 GLU HN . 6605 1 747 . 1 1 95 95 GLU HA H 1 3.85 0.01 . . . . . . 95 GLU HA . 6605 1 748 . 1 1 95 95 GLU CA C 13 53.22 0.01 . . . . . . 95 GLU CA . 6605 1 749 . 1 1 95 95 GLU N N 15 120.75 0.25 . . . . . . 95 GLU N . 6605 1 750 . 1 1 96 96 GLN H H 1 7.23 0.01 . . . . . . 96 GLN HN . 6605 1 751 . 1 1 96 96 GLN HA H 1 4.14 0.01 . . . . . . 96 GLN HA . 6605 1 752 . 1 1 96 96 GLN HE21 H 1 7.22 0.01 . . . . . . 96 GLN HE21 . 6605 1 753 . 1 1 96 96 GLN HE22 H 1 6.68 0.01 . . . . . . 96 GLN HE22 . 6605 1 754 . 1 1 96 96 GLN N N 15 115.52 0.01 . . . . . . 96 GLN N . 6605 1 755 . 1 1 96 96 GLN NE2 N 15 112.03 0.01 . . . . . . 96 GLN NE2 . 6605 1 756 . 1 1 97 97 GLU H H 1 8.66 0.03 . . . . . . 97 GLU HN . 6605 1 757 . 1 1 97 97 GLU HA H 1 4.06 0.01 . . . . . . 97 GLU HA . 6605 1 758 . 1 1 97 97 GLU HB2 H 1 1.77 0.01 . . . . . . 97 GLU HB2 . 6605 1 759 . 1 1 97 97 GLU HB3 H 1 1.98 0.01 . . . . . . 97 GLU HB3 . 6605 1 760 . 1 1 97 97 GLU C C 13 176.63 0.01 . . . . . . 97 GLU C . 6605 1 761 . 1 1 97 97 GLU CA C 13 58.59 0.01 . . . . . . 97 GLU CA . 6605 1 762 . 1 1 97 97 GLU CB C 13 29.30 0.01 . . . . . . 97 GLU CB . 6605 1 763 . 1 1 97 97 GLU CG C 13 35.66 0.01 . . . . . . 97 GLU CG . 6605 1 764 . 1 1 97 97 GLU N N 15 119.16 0.35 . . . . . . 97 GLU N . 6605 1 765 . 1 1 98 98 THR H H 1 7.76 0.04 . . . . . . 98 THR HN . 6605 1 766 . 1 1 98 98 THR HA H 1 4.13 0.23 . . . . . . 98 THR HA . 6605 1 767 . 1 1 98 98 THR HB H 1 4.01 0.22 . . . . . . 98 THR HB . 6605 1 768 . 1 1 98 98 THR C C 13 176.59 0.01 . . . . . . 98 THR C . 6605 1 769 . 1 1 98 98 THR CA C 13 60.46 0.01 . . . . . . 98 THR CA . 6605 1 770 . 1 1 98 98 THR CB C 13 69.26 0.01 . . . . . . 98 THR CB . 6605 1 771 . 1 1 98 98 THR N N 15 116.45 0.30 . . . . . . 98 THR N . 6605 1 772 . 1 1 99 99 PRO C C 13 170.25 0.01 . . . . . . 99 PRO C . 6605 1 773 . 1 1 99 99 PRO CA C 13 54.37 0.01 . . . . . . 99 PRO CA . 6605 1 774 . 1 1 100 100 VAL H H 1 8.22 0.06 . . . . . . 100 VAL HN . 6605 1 775 . 1 1 100 100 VAL HA H 1 4.08 0.04 . . . . . . 100 VAL HA . 6605 1 776 . 1 1 100 100 VAL HB H 1 1.57 0.18 . . . . . . 100 VAL HB . 6605 1 777 . 1 1 100 100 VAL C C 13 174.90 0.01 . . . . . . 100 VAL C . 6605 1 778 . 1 1 100 100 VAL CA C 13 60.65 0.01 . . . . . . 100 VAL CA . 6605 1 779 . 1 1 100 100 VAL CB C 13 29.32 0.01 . . . . . . 100 VAL CB . 6605 1 780 . 1 1 100 100 VAL CG1 C 13 20.26 0.01 . . . . . . 100 VAL CG1 . 6605 1 781 . 1 1 100 100 VAL CG2 C 13 20.57 0.01 . . . . . . 100 VAL CG2 . 6605 1 782 . 1 1 100 100 VAL N N 15 118.61 0.10 . . . . . . 100 VAL N . 6605 1 783 . 1 1 101 101 THR H H 1 7.96 0.05 . . . . . . 101 THR HN . 6605 1 784 . 1 1 101 101 THR HA H 1 4.45 0.03 . . . . . . 101 THR HA . 6605 1 785 . 1 1 101 101 THR HB H 1 4.49 0.24 . . . . . . 101 THR HB . 6605 1 786 . 1 1 101 101 THR C C 13 173.97 0.01 . . . . . . 101 THR C . 6605 1 787 . 1 1 101 101 THR CA C 13 60.23 0.01 . . . . . . 101 THR CA . 6605 1 788 . 1 1 101 101 THR CG2 C 13 20.70 0.37 . . . . . . 101 THR CG2 . 6605 1 789 . 1 1 101 101 THR N N 15 117.33 0.35 . . . . . . 101 THR N . 6605 1 790 . 1 1 102 102 LEU H H 1 8.77 0.01 . . . . . . 102 LEU HN . 6605 1 791 . 1 1 102 102 LEU HA H 1 3.79 0.01 . . . . . . 102 LEU HA . 6605 1 792 . 1 1 102 102 LEU HG H 1 1.16 0.49 . . . . . . 102 LEU HG . 6605 1 793 . 1 1 102 102 LEU C C 13 177.68 0.01 . . . . . . 102 LEU C . 6605 1 794 . 1 1 102 102 LEU CA C 13 57.65 0.01 . . . . . . 102 LEU CA . 6605 1 795 . 1 1 102 102 LEU CB C 13 40.26 0.01 . . . . . . 102 LEU CB . 6605 1 796 . 1 1 102 102 LEU CD1 C 13 23.93 0.01 . . . . . . 102 LEU CD1 . 6605 1 797 . 1 1 102 102 LEU CD2 C 13 21.13 0.01 . . . . . . 102 LEU CD2 . 6605 1 798 . 1 1 102 102 LEU N N 15 123.14 0.31 . . . . . . 102 LEU N . 6605 1 799 . 1 1 103 103 GLU H H 1 8.57 0.02 . . . . . . 103 GLU HN . 6605 1 800 . 1 1 103 103 GLU HA H 1 3.59 0.06 . . . . . . 103 GLU HA . 6605 1 801 . 1 1 103 103 GLU HB2 H 1 1.62 0.01 . . . . . . 103 GLU HB2 . 6605 1 802 . 1 1 103 103 GLU HB3 H 1 1.80 0.01 . . . . . . 103 GLU HB3 . 6605 1 803 . 1 1 103 103 GLU C C 13 177.33 0.01 . . . . . . 103 GLU C . 6605 1 804 . 1 1 103 103 GLU CA C 13 58.89 0.01 . . . . . . 103 GLU CA . 6605 1 805 . 1 1 103 103 GLU CB C 13 28.23 0.01 . . . . . . 103 GLU CB . 6605 1 806 . 1 1 103 103 GLU CG C 13 35.66 0.01 . . . . . . 103 GLU CG . 6605 1 807 . 1 1 103 103 GLU N N 15 116.07 0.22 . . . . . . 103 GLU N . 6605 1 808 . 1 1 104 104 ALA H H 1 7.45 0.02 . . . . . . 104 ALA HN . 6605 1 809 . 1 1 104 104 ALA HA H 1 3.99 0.03 . . . . . . 104 ALA HA . 6605 1 810 . 1 1 104 104 ALA C C 13 179.89 0.01 . . . . . . 104 ALA C . 6605 1 811 . 1 1 104 104 ALA CA C 13 54.14 0.01 . . . . . . 104 ALA CA . 6605 1 812 . 1 1 104 104 ALA CB C 13 17.29 0.01 . . . . . . 104 ALA CB . 6605 1 813 . 1 1 104 104 ALA N N 15 122.31 0.17 . . . . . . 104 ALA N . 6605 1 814 . 1 1 105 105 LEU H H 1 8.20 0.03 . . . . . . 105 LEU HN . 6605 1 815 . 1 1 105 105 LEU HA H 1 3.55 0.02 . . . . . . 105 LEU HA . 6605 1 816 . 1 1 105 105 LEU HG H 1 1.64 0.01 . . . . . . 105 LEU HG . 6605 1 817 . 1 1 105 105 LEU C C 13 176.98 0.01 . . . . . . 105 LEU C . 6605 1 818 . 1 1 105 105 LEU CA C 13 57.41 0.01 . . . . . . 105 LEU CA . 6605 1 819 . 1 1 105 105 LEU CD2 C 13 21.84 0.01 . . . . . . 105 LEU CD2 . 6605 1 820 . 1 1 105 105 LEU N N 15 120.99 0.21 . . . . . . 105 LEU N . 6605 1 821 . 1 1 106 106 ALA H H 1 8.38 0.02 . . . . . . 106 ALA HN . 6605 1 822 . 1 1 106 106 ALA HA H 1 3.66 0.05 . . . . . . 106 ALA HA . 6605 1 823 . 1 1 106 106 ALA C C 13 178.73 0.01 . . . . . . 106 ALA C . 6605 1 824 . 1 1 106 106 ALA CA C 13 55.55 0.01 . . . . . . 106 ALA CA . 6605 1 825 . 1 1 106 106 ALA CB C 13 16.88 0.48 . . . . . . 106 ALA CB . 6605 1 826 . 1 1 106 106 ALA N N 15 120.11 0.23 . . . . . . 106 ALA N . 6605 1 827 . 1 1 107 107 ASP H H 1 7.59 0.03 . . . . . . 107 ASP HN . 6605 1 828 . 1 1 107 107 ASP HA H 1 4.26 0.01 . . . . . . 107 ASP HA . 6605 1 829 . 1 1 107 107 ASP HB2 H 1 2.55 0.01 . . . . . . 107 ASP HB2 . 6605 1 830 . 1 1 107 107 ASP HB3 H 1 2.65 0.01 . . . . . . 107 ASP HB3 . 6605 1 831 . 1 1 107 107 ASP C C 13 177.91 0.01 . . . . . . 107 ASP C . 6605 1 832 . 1 1 107 107 ASP CA C 13 56.48 0.01 . . . . . . 107 ASP CA . 6605 1 833 . 1 1 107 107 ASP CB C 13 40.75 0.07 . . . . . . 107 ASP CB . 6605 1 834 . 1 1 107 107 ASP N N 15 116.50 0.28 . . . . . . 107 ASP N . 6605 1 835 . 1 1 108 108 GLN H H 1 7.43 0.02 . . . . . . 108 GLN HN . 6605 1 836 . 1 1 108 108 GLN HA H 1 3.93 0.03 . . . . . . 108 GLN HA . 6605 1 837 . 1 1 108 108 GLN HB2 H 1 1.86 0.01 . . . . . . 108 GLN HB2 . 6605 1 838 . 1 1 108 108 GLN HB3 H 1 2.18 0.01 . . . . . . 108 GLN HB3 . 6605 1 839 . 1 1 108 108 GLN HE21 H 1 6.90 0.01 . . . . . . 108 GLN HE21 . 6605 1 840 . 1 1 108 108 GLN HE22 H 1 6.59 0.01 . . . . . . 108 GLN HE22 . 6605 1 841 . 1 1 108 108 GLN C C 13 176.99 0.01 . . . . . . 108 GLN C . 6605 1 842 . 1 1 108 108 GLN CA C 13 58.12 0.01 . . . . . . 108 GLN CA . 6605 1 843 . 1 1 108 108 GLN CB C 13 29.10 0.01 . . . . . . 108 GLN CB . 6605 1 844 . 1 1 108 108 GLN CG C 13 34.55 0.01 . . . . . . 108 GLN CG . 6605 1 845 . 1 1 108 108 GLN N N 15 116.07 0.30 . . . . . . 108 GLN N . 6605 1 846 . 1 1 108 108 GLN NE2 N 15 109.64 0.01 . . . . . . 108 GLN NE2 . 6605 1 847 . 1 1 109 109 VAL H H 1 7.67 0.02 . . . . . . 109 VAL HN . 6605 1 848 . 1 1 109 109 VAL HA H 1 4.17 0.03 . . . . . . 109 VAL HA . 6605 1 849 . 1 1 109 109 VAL HB H 1 1.97 0.40 . . . . . . 109 VAL HB . 6605 1 850 . 1 1 109 109 VAL C C 13 173.51 0.01 . . . . . . 109 VAL C . 6605 1 851 . 1 1 109 109 VAL CA C 13 60.70 0.01 . . . . . . 109 VAL CA . 6605 1 852 . 1 1 109 109 VAL CB C 13 30.42 0.01 . . . . . . 109 VAL CB . 6605 1 853 . 1 1 109 109 VAL CG1 C 13 20.01 0.01 . . . . . . 109 VAL CG1 . 6605 1 854 . 1 1 109 109 VAL CG2 C 13 19.93 0.01 . . . . . . 109 VAL CG2 . 6605 1 855 . 1 1 109 109 VAL N N 15 110.84 0.23 . . . . . . 109 VAL N . 6605 1 856 . 1 1 110 110 ALA H H 1 7.74 0.02 . . . . . . 110 ALA HN . 6605 1 857 . 1 1 110 110 ALA HA H 1 3.93 0.01 . . . . . . 110 ALA HA . 6605 1 858 . 1 1 110 110 ALA C C 13 174.55 0.01 . . . . . . 110 ALA C . 6605 1 859 . 1 1 110 110 ALA CA C 13 52.37 0.01 . . . . . . 110 ALA CA . 6605 1 860 . 1 1 110 110 ALA CB C 13 14.70 0.19 . . . . . . 110 ALA CB . 6605 1 861 . 1 1 110 110 ALA N N 15 122.99 0.30 . . . . . . 110 ALA N . 6605 1 862 . 1 1 111 111 MET H H 1 7.75 0.03 . . . . . . 111 MET HN . 6605 1 863 . 1 1 111 111 MET HA H 1 4.46 0.02 . . . . . . 111 MET HA . 6605 1 864 . 1 1 111 111 MET HB2 H 1 1.64 0.01 . . . . . . 111 MET HB2 . 6605 1 865 . 1 1 111 111 MET HB3 H 1 1.87 0.01 . . . . . . 111 MET HB3 . 6605 1 866 . 1 1 111 111 MET C C 13 172.69 0.01 . . . . . . 111 MET C . 6605 1 867 . 1 1 111 111 MET CA C 13 54.84 0.01 . . . . . . 111 MET CA . 6605 1 868 . 1 1 111 111 MET CB C 13 34.63 4.87 . . . . . . 111 MET CB . 6605 1 869 . 1 1 111 111 MET N N 15 119.03 0.31 . . . . . . 111 MET N . 6605 1 870 . 1 1 112 112 SER H H 1 9.18 0.02 . . . . . . 112 SER HN . 6605 1 871 . 1 1 112 112 SER HA H 1 4.21 0.36 . . . . . . 112 SER HA . 6605 1 872 . 1 1 112 112 SER CA C 13 56.93 0.01 . . . . . . 112 SER CA . 6605 1 873 . 1 1 112 112 SER N N 15 120.06 0.23 . . . . . . 112 SER N . 6605 1 874 . 1 1 113 113 PRO HA H 1 4.55 0.01 . . . . . . 113 PRO HA . 6605 1 875 . 1 1 113 113 PRO CB C 13 31.19 0.01 . . . . . . 113 PRO CB . 6605 1 876 . 1 1 113 113 PRO CG C 13 26.27 0.01 . . . . . . 113 PRO CG . 6605 1 877 . 1 1 114 114 PHE H H 1 8.13 0.03 . . . . . . 114 PHE HN . 6605 1 878 . 1 1 114 114 PHE HA H 1 4.14 0.02 . . . . . . 114 PHE HA . 6605 1 879 . 1 1 114 114 PHE HB2 H 1 1.44 0.10 . . . . . . 114 PHE HB2 . 6605 1 880 . 1 1 114 114 PHE HB3 H 1 1.57 0.14 . . . . . . 114 PHE HB3 . 6605 1 881 . 1 1 114 114 PHE HZ H 1 8.13 0.01 . . . . . . 114 PHE HZ . 6605 1 882 . 1 1 114 114 PHE CA C 13 56.08 0.01 . . . . . . 114 PHE CA . 6605 1 883 . 1 1 114 114 PHE CB C 13 28.96 0.01 . . . . . . 114 PHE CB . 6605 1 884 . 1 1 114 114 PHE N N 15 117.18 0.31 . . . . . . 114 PHE N . 6605 1 885 . 1 1 115 115 HIS H H 1 7.63 0.02 . . . . . . 115 HIS HN . 6605 1 886 . 1 1 115 115 HIS HA H 1 4.05 0.35 . . . . . . 115 HIS HA . 6605 1 887 . 1 1 115 115 HIS HB2 H 1 2.15 0.01 . . . . . . 115 HIS HB2 . 6605 1 888 . 1 1 115 115 HIS HB3 H 1 1.83 0.01 . . . . . . 115 HIS HB3 . 6605 1 889 . 1 1 115 115 HIS C C 13 176.18 0.01 . . . . . . 115 HIS C . 6605 1 890 . 1 1 115 115 HIS CA C 13 57.45 0.01 . . . . . . 115 HIS CA . 6605 1 891 . 1 1 115 115 HIS N N 15 120.20 0.19 . . . . . . 115 HIS N . 6605 1 892 . 1 1 116 116 LEU HA H 1 3.77 0.02 . . . . . . 116 LEU HA . 6605 1 893 . 1 1 116 116 LEU HG H 1 1.12 0.18 . . . . . . 116 LEU HG . 6605 1 894 . 1 1 116 116 LEU C C 13 176.30 0.01 . . . . . . 116 LEU C . 6605 1 895 . 1 1 116 116 LEU CA C 13 57.93 0.01 . . . . . . 116 LEU CA . 6605 1 896 . 1 1 117 117 HIS H H 1 8.21 0.02 . . . . . . 117 HIS HN . 6605 1 897 . 1 1 117 117 HIS HA H 1 3.96 0.12 . . . . . . 117 HIS HA . 6605 1 898 . 1 1 117 117 HIS HB2 H 1 3.22 0.08 . . . . . . 117 HIS HB2 . 6605 1 899 . 1 1 117 117 HIS HB3 H 1 3.23 0.06 . . . . . . 117 HIS HB3 . 6605 1 900 . 1 1 117 117 HIS HD2 H 1 6.97 0.03 . . . . . . 117 HIS HD2 . 6605 1 901 . 1 1 117 117 HIS HE1 H 1 7.37 0.02 . . . . . . 117 HIS HE1 . 6605 1 902 . 1 1 117 117 HIS C C 13 176.04 0.01 . . . . . . 117 HIS C . 6605 1 903 . 1 1 117 117 HIS CA C 13 62.49 0.01 . . . . . . 117 HIS CA . 6605 1 904 . 1 1 117 117 HIS N N 15 119.18 0.20 . . . . . . 117 HIS N . 6605 1 905 . 1 1 118 118 ARG H H 1 7.79 0.02 . . . . . . 118 ARG HN . 6605 1 906 . 1 1 118 118 ARG HA H 1 4.11 0.13 . . . . . . 118 ARG HA . 6605 1 907 . 1 1 118 118 ARG HB2 H 1 1.90 0.01 . . . . . . 118 ARG HB2 . 6605 1 908 . 1 1 118 118 ARG HB3 H 1 1.71 0.01 . . . . . . 118 ARG HB3 . 6605 1 909 . 1 1 118 118 ARG HE H 1 7.08 0.01 . . . . . . 118 ARG HE . 6605 1 910 . 1 1 118 118 ARG C C 13 179.41 0.01 . . . . . . 118 ARG C . 6605 1 911 . 1 1 118 118 ARG CA C 13 59.05 0.01 . . . . . . 118 ARG CA . 6605 1 912 . 1 1 118 118 ARG N N 15 114.73 0.15 . . . . . . 118 ARG N . 6605 1 913 . 1 1 118 118 ARG NE N 15 109.94 0.01 . . . . . . 118 ARG NE . 6605 1 914 . 1 1 119 119 LEU H H 1 8.57 0.02 . . . . . . 119 LEU HN . 6605 1 915 . 1 1 119 119 LEU HA H 1 3.96 0.04 . . . . . . 119 LEU HA . 6605 1 916 . 1 1 119 119 LEU HB2 H 1 1.33 0.01 . . . . . . 119 LEU HB2 . 6605 1 917 . 1 1 119 119 LEU HB3 H 1 1.43 0.01 . . . . . . 119 LEU HB3 . 6605 1 918 . 1 1 119 119 LEU HG H 1 1.17 0.01 . . . . . . 119 LEU HG . 6605 1 919 . 1 1 119 119 LEU C C 13 178.88 0.01 . . . . . . 119 LEU C . 6605 1 920 . 1 1 119 119 LEU CA C 13 56.95 0.01 . . . . . . 119 LEU CA . 6605 1 921 . 1 1 119 119 LEU CB C 13 40.80 0.01 . . . . . . 119 LEU CB . 6605 1 922 . 1 1 119 119 LEU CD1 C 13 23.36 0.01 . . . . . . 119 LEU CD1 . 6605 1 923 . 1 1 119 119 LEU CD2 C 13 24.00 2.48 . . . . . . 119 LEU CD2 . 6605 1 924 . 1 1 119 119 LEU N N 15 123.30 0.29 . . . . . . 119 LEU N . 6605 1 925 . 1 1 120 120 PHE H H 1 9.55 0.02 . . . . . . 120 PHE HN . 6605 1 926 . 1 1 120 120 PHE HA H 1 3.45 0.02 . . . . . . 120 PHE HA . 6605 1 927 . 1 1 120 120 PHE HB2 H 1 2.97 0.17 . . . . . . 120 PHE HB2 . 6605 1 928 . 1 1 120 120 PHE HB3 H 1 2.68 0.01 . . . . . . 120 PHE HB3 . 6605 1 929 . 1 1 120 120 PHE HZ H 1 6.20 0.02 . . . . . . 120 PHE HZ . 6605 1 930 . 1 1 120 120 PHE C C 13 177.84 0.01 . . . . . . 120 PHE C . 6605 1 931 . 1 1 120 120 PHE CA C 13 61.63 0.01 . . . . . . 120 PHE CA . 6605 1 932 . 1 1 120 120 PHE CB C 13 38.54 0.11 . . . . . . 120 PHE CB . 6605 1 933 . 1 1 120 120 PHE N N 15 125.51 0.97 . . . . . . 120 PHE N . 6605 1 934 . 1 1 121 121 LYS H H 1 8.42 0.02 . . . . . . 121 LYS HN . 6605 1 935 . 1 1 121 121 LYS HA H 1 4.26 0.02 . . . . . . 121 LYS HA . 6605 1 936 . 1 1 121 121 LYS HE2 H 1 3.68 0.01 . . . . . . 121 LYS HE2 . 6605 1 937 . 1 1 121 121 LYS HE3 H 1 3.50 0.01 . . . . . . 121 LYS HE3 . 6605 1 938 . 1 1 121 121 LYS C C 13 178.58 0.01 . . . . . . 121 LYS C . 6605 1 939 . 1 1 121 121 LYS CA C 13 58.10 0.01 . . . . . . 121 LYS CA . 6605 1 940 . 1 1 121 121 LYS CB C 13 35.58 0.01 . . . . . . 121 LYS CB . 6605 1 941 . 1 1 121 121 LYS N N 15 123.12 0.26 . . . . . . 121 LYS N . 6605 1 942 . 1 1 122 122 ALA H H 1 8.02 0.17 . . . . . . 122 ALA HN . 6605 1 943 . 1 1 122 122 ALA HA H 1 3.93 0.03 . . . . . . 122 ALA HA . 6605 1 944 . 1 1 122 122 ALA C C 13 178.77 0.01 . . . . . . 122 ALA C . 6605 1 945 . 1 1 122 122 ALA CA C 13 54.33 0.01 . . . . . . 122 ALA CA . 6605 1 946 . 1 1 122 122 ALA CB C 13 17.98 0.20 . . . . . . 122 ALA CB . 6605 1 947 . 1 1 122 122 ALA N N 15 121.39 0.41 . . . . . . 122 ALA N . 6605 1 948 . 1 1 123 123 THR H H 1 7.73 0.02 . . . . . . 123 THR HN . 6605 1 949 . 1 1 123 123 THR HA H 1 3.76 0.04 . . . . . . 123 THR HA . 6605 1 950 . 1 1 123 123 THR HB H 1 3.70 0.02 . . . . . . 123 THR HB . 6605 1 951 . 1 1 123 123 THR C C 13 174.50 0.01 . . . . . . 123 THR C . 6605 1 952 . 1 1 123 123 THR CA C 13 65.38 0.01 . . . . . . 123 THR CA . 6605 1 953 . 1 1 123 123 THR CB C 13 69.26 0.01 . . . . . . 123 THR CB . 6605 1 954 . 1 1 123 123 THR CG2 C 13 20.17 0.14 . . . . . . 123 THR CG2 . 6605 1 955 . 1 1 123 123 THR N N 15 112.07 0.28 . . . . . . 123 THR N . 6605 1 956 . 1 1 124 124 THR H H 1 8.20 0.02 . . . . . . 124 THR HN . 6605 1 957 . 1 1 124 124 THR HA H 1 4.10 0.04 . . . . . . 124 THR HA . 6605 1 958 . 1 1 124 124 THR HB H 1 3.99 0.17 . . . . . . 124 THR HB . 6605 1 959 . 1 1 124 124 THR C C 13 175.25 0.01 . . . . . . 124 THR C . 6605 1 960 . 1 1 124 124 THR CA C 13 63.36 0.01 . . . . . . 124 THR CA . 6605 1 961 . 1 1 124 124 THR CB C 13 72.01 0.01 . . . . . . 124 THR CB . 6605 1 962 . 1 1 124 124 THR CG2 C 13 17.55 0.19 . . . . . . 124 THR CG2 . 6605 1 963 . 1 1 124 124 THR N N 15 109.26 0.27 . . . . . . 124 THR N . 6605 1 964 . 1 1 125 125 GLY H H 1 7.88 0.01 . . . . . . 125 GLY HN . 6605 1 965 . 1 1 125 125 GLY HA2 H 1 3.96 0.37 . . . . . . 125 GLY HA1 . 6605 1 966 . 1 1 125 125 GLY HA3 H 1 3.86 0.31 . . . . . . 125 GLY HA2 . 6605 1 967 . 1 1 125 125 GLY C C 13 172.23 0.01 . . . . . . 125 GLY C . 6605 1 968 . 1 1 125 125 GLY CA C 13 45.23 0.01 . . . . . . 125 GLY CA . 6605 1 969 . 1 1 125 125 GLY N N 15 110.85 0.25 . . . . . . 125 GLY N . 6605 1 970 . 1 1 126 126 MET H H 1 8.54 0.04 . . . . . . 126 MET HN . 6605 1 971 . 1 1 126 126 MET HA H 1 4.83 0.02 . . . . . . 126 MET HA . 6605 1 972 . 1 1 126 126 MET C C 13 172.23 0.01 . . . . . . 126 MET C . 6605 1 973 . 1 1 126 126 MET CA C 13 53.69 0.01 . . . . . . 126 MET CA . 6605 1 974 . 1 1 126 126 MET CB C 13 40.71 0.10 . . . . . . 126 MET CB . 6605 1 975 . 1 1 126 126 MET CE C 13 18.87 0.01 . . . . . . 126 MET CE . 6605 1 976 . 1 1 126 126 MET N N 15 119.75 0.33 . . . . . . 126 MET N . 6605 1 977 . 1 1 127 127 THR H H 1 7.98 0.03 . . . . . . 127 THR HN . 6605 1 978 . 1 1 127 127 THR HA H 1 4.00 0.01 . . . . . . 127 THR HA . 6605 1 979 . 1 1 127 127 THR HB H 1 3.71 0.01 . . . . . . 127 THR HB . 6605 1 980 . 1 1 127 127 THR C C 13 176.57 0.01 . . . . . . 127 THR C . 6605 1 981 . 1 1 127 127 THR CA C 13 59.99 0.01 . . . . . . 127 THR CA . 6605 1 982 . 1 1 127 127 THR CB C 13 65.99 0.01 . . . . . . 127 THR CB . 6605 1 983 . 1 1 127 127 THR N N 15 108.46 0.35 . . . . . . 127 THR N . 6605 1 984 . 1 1 128 128 PRO C C 13 175.83 0.01 . . . . . . 128 PRO C . 6605 1 985 . 1 1 128 128 PRO CA C 13 54.84 0.01 . . . . . . 128 PRO CA . 6605 1 986 . 1 1 129 129 LYS H H 1 8.36 0.23 . . . . . . 129 LYS HN . 6605 1 987 . 1 1 129 129 LYS HA H 1 4.32 0.23 . . . . . . 129 LYS HA . 6605 1 988 . 1 1 129 129 LYS C C 13 175.37 0.01 . . . . . . 129 LYS C . 6605 1 989 . 1 1 129 129 LYS CA C 13 57.18 0.01 . . . . . . 129 LYS CA . 6605 1 990 . 1 1 129 129 LYS N N 15 122.47 0.10 . . . . . . 129 LYS N . 6605 1 991 . 1 1 130 130 ALA H H 1 7.78 0.22 . . . . . . 130 ALA HN . 6605 1 992 . 1 1 130 130 ALA HA H 1 4.04 0.02 . . . . . . 130 ALA HA . 6605 1 993 . 1 1 130 130 ALA C C 13 174.61 0.01 . . . . . . 130 ALA C . 6605 1 994 . 1 1 130 130 ALA CA C 13 54.99 0.01 . . . . . . 130 ALA CA . 6605 1 995 . 1 1 130 130 ALA N N 15 121.62 0.57 . . . . . . 130 ALA N . 6605 1 996 . 1 1 131 131 TRP H H 1 8.15 0.22 . . . . . . 131 TRP HN . 6605 1 997 . 1 1 131 131 TRP HA H 1 3.97 0.01 . . . . . . 131 TRP HA . 6605 1 998 . 1 1 131 131 TRP HE3 H 1 7.66 0.02 . . . . . . 131 TRP HE3 . 6605 1 999 . 1 1 131 131 TRP HZ2 H 1 7.76 0.02 . . . . . . 131 TRP HZ2 . 6605 1 1000 . 1 1 131 131 TRP HZ3 H 1 6.64 0.02 . . . . . . 131 TRP HZ3 . 6605 1 1001 . 1 1 131 131 TRP C C 13 175.40 0.01 . . . . . . 131 TRP C . 6605 1 1002 . 1 1 131 131 TRP CA C 13 61.01 0.01 . . . . . . 131 TRP CA . 6605 1 1003 . 1 1 131 131 TRP CB C 13 32.06 0.01 . . . . . . 131 TRP CB . 6605 1 1004 . 1 1 131 131 TRP N N 15 122.29 0.06 . . . . . . 131 TRP N . 6605 1 1005 . 1 1 132 132 GLN H H 1 8.07 0.31 . . . . . . 132 GLN HN . 6605 1 1006 . 1 1 132 132 GLN C C 13 175.48 0.01 . . . . . . 132 GLN C . 6605 1 1007 . 1 1 132 132 GLN CA C 13 54.91 0.01 . . . . . . 132 GLN CA . 6605 1 1008 . 1 1 132 132 GLN CB C 13 35.61 0.01 . . . . . . 132 GLN CB . 6605 1 1009 . 1 1 132 132 GLN N N 15 127.40 0.50 . . . . . . 132 GLN N . 6605 1 1010 . 1 1 133 133 GLN H H 1 8.01 0.10 . . . . . . 133 GLN HN . 6605 1 1011 . 1 1 133 133 GLN HA H 1 4.14 0.03 . . . . . . 133 GLN HA . 6605 1 1012 . 1 1 133 133 GLN C C 13 175.82 0.01 . . . . . . 133 GLN C . 6605 1 1013 . 1 1 133 133 GLN CA C 13 54.92 0.45 . . . . . . 133 GLN CA . 6605 1 1014 . 1 1 133 133 GLN CB C 13 41.36 0.01 . . . . . . 133 GLN CB . 6605 1 1015 . 1 1 133 133 GLN CG C 13 32.87 0.01 . . . . . . 133 GLN CG . 6605 1 1016 . 1 1 133 133 GLN N N 15 121.47 1.22 . . . . . . 133 GLN N . 6605 1 1017 . 1 1 134 134 ALA H H 1 8.20 0.12 . . . . . . 134 ALA HN . 6605 1 1018 . 1 1 134 134 ALA HA H 1 3.94 0.11 . . . . . . 134 ALA HA . 6605 1 1019 . 1 1 134 134 ALA C C 13 176.41 0.01 . . . . . . 134 ALA C . 6605 1 1020 . 1 1 134 134 ALA CA C 13 52.26 0.01 . . . . . . 134 ALA CA . 6605 1 1021 . 1 1 134 134 ALA N N 15 122.77 0.89 . . . . . . 134 ALA N . 6605 1 1022 . 1 1 135 135 TRP H H 1 7.73 0.13 . . . . . . 135 TRP HN . 6605 1 1023 . 1 1 135 135 TRP HA H 1 4.01 0.58 . . . . . . 135 TRP HA . 6605 1 1024 . 1 1 135 135 TRP HD1 H 1 7.04 0.14 . . . . . . 135 TRP HD1 . 6605 1 1025 . 1 1 135 135 TRP HE1 H 1 9.92 0.01 . . . . . . 135 TRP HE1 . 6605 1 1026 . 1 1 135 135 TRP HE3 H 1 7.26 0.02 . . . . . . 135 TRP HE3 . 6605 1 1027 . 1 1 135 135 TRP HZ2 H 1 7.17 0.02 . . . . . . 135 TRP HZ2 . 6605 1 1028 . 1 1 135 135 TRP HZ3 H 1 6.52 0.01 . . . . . . 135 TRP HZ3 . 6605 1 1029 . 1 1 135 135 TRP HH2 H 1 6.87 0.01 . . . . . . 135 TRP HH2 . 6605 1 1030 . 1 1 135 135 TRP N N 15 120.35 0.42 . . . . . . 135 TRP N . 6605 1 1031 . 1 1 135 135 TRP NE1 N 15 129.58 0.01 . . . . . . 135 TRP NE1 . 6605 1 1032 . 1 1 136 136 ARG H H 1 8.21 0.04 . . . . . . 136 ARG HN . 6605 1 1033 . 1 1 136 136 ARG HA H 1 3.27 0.02 . . . . . . 136 ARG HA . 6605 1 1034 . 1 1 136 136 ARG HB2 H 1 1.98 0.02 . . . . . . 136 ARG HB2 . 6605 1 1035 . 1 1 136 136 ARG HB3 H 1 1.62 0.02 . . . . . . 136 ARG HB3 . 6605 1 1036 . 1 1 136 136 ARG HD2 H 1 1.78 0.01 . . . . . . 136 ARG HD2 . 6605 1 1037 . 1 1 136 136 ARG HD3 H 1 1.63 0.01 . . . . . . 136 ARG HD3 . 6605 1 1038 . 1 1 136 136 ARG C C 13 176.88 0.01 . . . . . . 136 ARG C . 6605 1 1039 . 1 1 136 136 ARG CA C 13 58.56 0.01 . . . . . . 136 ARG CA . 6605 1 1040 . 1 1 136 136 ARG CB C 13 29.32 0.01 . . . . . . 136 ARG CB . 6605 1 1041 . 1 1 136 136 ARG CD C 13 42.93 0.01 . . . . . . 136 ARG CD . 6605 1 1042 . 1 1 136 136 ARG N N 15 118.22 0.35 . . . . . . 136 ARG N . 6605 1 1043 . 1 1 137 137 ALA H H 1 7.44 0.02 . . . . . . 137 ALA HN . 6605 1 1044 . 1 1 137 137 ALA HA H 1 4.00 0.02 . . . . . . 137 ALA HA . 6605 1 1045 . 1 1 137 137 ALA C C 13 176.75 0.01 . . . . . . 137 ALA C . 6605 1 1046 . 1 1 137 137 ALA CA C 13 52.49 0.01 . . . . . . 137 ALA CA . 6605 1 1047 . 1 1 137 137 ALA CB C 13 17.72 0.30 . . . . . . 137 ALA CB . 6605 1 1048 . 1 1 137 137 ALA N N 15 118.96 0.18 . . . . . . 137 ALA N . 6605 1 1049 . 1 1 138 138 ARG H H 1 6.98 0.01 . . . . . . 138 ARG HN . 6605 1 1050 . 1 1 138 138 ARG HA H 1 4.02 0.04 . . . . . . 138 ARG HA . 6605 1 1051 . 1 1 138 138 ARG HB2 H 1 1.34 0.01 . . . . . . 138 ARG HB2 . 6605 1 1052 . 1 1 138 138 ARG HB3 H 1 1.44 0.01 . . . . . . 138 ARG HB3 . 6605 1 1053 . 1 1 138 138 ARG C C 13 174.20 0.01 . . . . . . 138 ARG C . 6605 1 1054 . 1 1 138 138 ARG CA C 13 55.77 0.01 . . . . . . 138 ARG CA . 6605 1 1055 . 1 1 138 138 ARG CB C 13 28.87 0.13 . . . . . . 138 ARG CB . 6605 1 1056 . 1 1 138 138 ARG CG C 13 26.16 0.01 . . . . . . 138 ARG CG . 6605 1 1057 . 1 1 138 138 ARG CD C 13 42.93 0.01 . . . . . . 138 ARG CD . 6605 1 1058 . 1 1 138 138 ARG N N 15 117.58 0.19 . . . . . . 138 ARG N . 6605 1 1059 . 1 1 139 139 ARG H H 1 7.12 0.03 . . . . . . 139 ARG HN . 6605 1 1060 . 1 1 139 139 ARG HA H 1 3.69 0.01 . . . . . . 139 ARG HA . 6605 1 1061 . 1 1 139 139 ARG HB2 H 1 1.07 0.01 . . . . . . 139 ARG HB2 . 6605 1 1062 . 1 1 139 139 ARG HB3 H 1 1.34 0.01 . . . . . . 139 ARG HB3 . 6605 1 1063 . 1 1 139 139 ARG HG2 H 1 1.13 0.02 . . . . . . 139 ARG HG2 . 6605 1 1064 . 1 1 139 139 ARG HG3 H 1 1.08 0.02 . . . . . . 139 ARG HG3 . 6605 1 1065 . 1 1 139 139 ARG N N 15 125.87 0.20 . . . . . . 139 ARG N . 6605 1 1066 . 2 2 1 1 DT H1' H 1 5.97 0.02 . . . . . . 221 T H1' . 6605 1 1067 . 2 2 1 1 DT H2' H 1 2.46 0.02 . . . . . . 221 T H2' . 6605 1 1068 . 2 2 1 1 DT H2'' H 1 2.11 0.02 . . . . . . 221 T H2'' . 6605 1 1069 . 2 2 1 1 DT H3' H 1 4.63 0.02 . . . . . . 221 T H3' . 6605 1 1070 . 2 2 1 1 DT H4' H 1 4.63 0.02 . . . . . . 221 T H4' . 6605 1 1071 . 2 2 1 1 DT H5' H 1 3.60 0.02 . . . . . . 221 T H5' . 6605 1 1072 . 2 2 1 1 DT H5'' H 1 3.98 0.02 . . . . . . 221 T H5'' . 6605 1 1073 . 2 2 1 1 DT H6 H 1 7.38 0.02 . . . . . . 221 T H6 . 6605 1 1074 . 2 2 1 1 DT H71 H 1 1.57 0.02 . . . . . . 221 T Q7 . 6605 1 1075 . 2 2 1 1 DT H72 H 1 1.57 0.02 . . . . . . 221 T Q7 . 6605 1 1076 . 2 2 1 1 DT H73 H 1 1.57 0.02 . . . . . . 221 T Q7 . 6605 1 1077 . 2 2 2 2 DC H1' H 1 6.17 0.02 . . . . . . 222 C H1' . 6605 1 1078 . 2 2 2 2 DC H2' H 1 2.49 0.02 . . . . . . 222 C H2' . 6605 1 1079 . 2 2 2 2 DC H2'' H 1 1.97 0.02 . . . . . . 222 C H2'' . 6605 1 1080 . 2 2 2 2 DC H3' H 1 4.81 0.02 . . . . . . 222 C H3' . 6605 1 1081 . 2 2 2 2 DC H5 H 1 5.67 0.02 . . . . . . 222 C H5 . 6605 1 1082 . 2 2 2 2 DC H6 H 1 7.57 0.02 . . . . . . 222 C H6 . 6605 1 1083 . 2 2 3 3 DT H1' H 1 5.80 0.02 . . . . . . 223 T H1' . 6605 1 1084 . 2 2 3 3 DT H2' H 1 2.43 0.02 . . . . . . 223 T H2' . 6605 1 1085 . 2 2 3 3 DT H2'' H 1 1.26 0.02 . . . . . . 223 T H2'' . 6605 1 1086 . 2 2 3 3 DT H3' H 1 4.87 0.02 . . . . . . 223 T H3' . 6605 1 1087 . 2 2 3 3 DT H6 H 1 6.04 0.02 . . . . . . 223 T H6 . 6605 1 1088 . 2 2 3 3 DT H71 H 1 1.33 0.02 . . . . . . 223 T Q7 . 6605 1 1089 . 2 2 3 3 DT H72 H 1 1.33 0.02 . . . . . . 223 T Q7 . 6605 1 1090 . 2 2 3 3 DT H73 H 1 1.33 0.02 . . . . . . 223 T Q7 . 6605 1 1091 . 2 2 4 4 DT H1' H 1 5.50 0.02 . . . . . . 224 T H1' . 6605 1 1092 . 2 2 4 4 DT H2'' H 1 2.28 0.02 . . . . . . 224 T H2'' . 6605 1 1093 . 2 2 4 4 DT H6 H 1 7.21 0.02 . . . . . . 224 T H6 . 6605 1 1094 . 2 2 4 4 DT H71 H 1 1.44 0.02 . . . . . . 224 T Q7 . 6605 1 1095 . 2 2 4 4 DT H72 H 1 1.44 0.02 . . . . . . 224 T Q7 . 6605 1 1096 . 2 2 4 4 DT H73 H 1 1.44 0.02 . . . . . . 224 T Q7 . 6605 1 1097 . 2 2 5 5 DG H1' H 1 5.70 0.02 . . . . . . 225 G H1' . 6605 1 1098 . 2 2 5 5 DG H2' H 1 2.50 0.02 . . . . . . 225 G H2' . 6605 1 1099 . 2 2 5 5 DG H2'' H 1 2.03 0.02 . . . . . . 225 G H2'' . 6605 1 1100 . 2 2 5 5 DG H8 H 1 7.57 0.02 . . . . . . 225 G H8 . 6605 1 1101 . 2 2 6 6 DC H1' H 1 5.41 0.02 . . . . . . 226 C H1' . 6605 1 1102 . 2 2 6 6 DC H2' H 1 2.08 0.02 . . . . . . 226 C H2' . 6605 1 1103 . 2 2 6 6 DC H2'' H 1 1.56 0.02 . . . . . . 226 C H2'' . 6605 1 1104 . 2 2 6 6 DC H5 H 1 5.13 0.02 . . . . . . 226 C H5 . 6605 1 1105 . 2 2 6 6 DC H6 H 1 6.78 0.02 . . . . . . 226 C H6 . 6605 1 1106 . 2 2 7 7 DG H1' H 1 6.08 0.02 . . . . . . 227 G H1' . 6605 1 1107 . 2 2 7 7 DG H2' H 1 2.49 0.02 . . . . . . 227 G H2' . 6605 1 1108 . 2 2 7 7 DG H2'' H 1 2.40 0.02 . . . . . . 227 G H2'' . 6605 1 1109 . 2 2 7 7 DG H3' H 1 4.73 0.02 . . . . . . 227 G H3' . 6605 1 1110 . 2 2 7 7 DG H8 H 1 7.61 0.02 . . . . . . 227 G H8 . 6605 1 1111 . 2 2 8 8 DC H1' H 1 5.68 0.02 . . . . . . 228 C H1' . 6605 1 1112 . 2 2 8 8 DC H2' H 1 2.30 0.02 . . . . . . 228 C H2' . 6605 1 1113 . 2 2 8 8 DC H2'' H 1 1.82 0.02 . . . . . . 228 C H2'' . 6605 1 1114 . 2 2 8 8 DC H3' H 1 4.50 0.02 . . . . . . 228 C H3' . 6605 1 1115 . 2 2 8 8 DC H5 H 1 4.99 0.02 . . . . . . 228 C H5 . 6605 1 1116 . 2 2 8 8 DC H6 H 1 7.08 0.02 . . . . . . 228 C H6 . 6605 1 1117 . 2 2 9 9 DT H1' H 1 5.86 0.02 . . . . . . 229 T H1' . 6605 1 1118 . 2 2 9 9 DT H2' H 1 2.42 0.02 . . . . . . 229 T H2' . 6605 1 1119 . 2 2 9 9 DT H2'' H 1 1.96 0.02 . . . . . . 229 T H2'' . 6605 1 1120 . 2 2 9 9 DT H3' H 1 4.67 0.02 . . . . . . 229 T H3' . 6605 1 1121 . 2 2 9 9 DT H6 H 1 7.19 0.02 . . . . . . 229 T H6 . 6605 1 1122 . 2 2 9 9 DT H71 H 1 1.33 0.02 . . . . . . 229 T Q7 . 6605 1 1123 . 2 2 9 9 DT H72 H 1 1.33 0.02 . . . . . . 229 T Q7 . 6605 1 1124 . 2 2 9 9 DT H73 H 1 1.33 0.02 . . . . . . 229 T Q7 . 6605 1 1125 . 2 2 10 10 DT H1' H 1 5.83 0.02 . . . . . . 230 T H1' . 6605 1 1126 . 2 2 10 10 DT H2' H 1 2.41 0.02 . . . . . . 230 T H2' . 6605 1 1127 . 2 2 10 10 DT H2'' H 1 1.91 0.02 . . . . . . 230 T H2'' . 6605 1 1128 . 2 2 10 10 DT H6 H 1 7.22 0.02 . . . . . . 230 T H6 . 6605 1 1129 . 2 2 10 10 DT H71 H 1 1.46 0.02 . . . . . . 230 T Q7 . 6605 1 1130 . 2 2 10 10 DT H72 H 1 1.46 0.02 . . . . . . 230 T Q7 . 6605 1 1131 . 2 2 10 10 DT H73 H 1 1.46 0.02 . . . . . . 230 T Q7 . 6605 1 1132 . 2 2 11 11 DT H1' H 1 5.52 0.02 . . . . . . 231 T H1' . 6605 1 1133 . 2 2 11 11 DT H2' H 1 1.66 0.02 . . . . . . 231 T H2' . 6605 1 1134 . 2 2 11 11 DT H2'' H 1 2.03 0.02 . . . . . . 231 T H2'' . 6605 1 1135 . 2 2 11 11 DT H6 H 1 7.08 0.02 . . . . . . 231 T H6 . 6605 1 1136 . 2 2 11 11 DT H71 H 1 1.46 0.01 . . . . . . 231 T Q7 . 6605 1 1137 . 2 2 11 11 DT H72 H 1 1.46 0.01 . . . . . . 231 T Q7 . 6605 1 1138 . 2 2 11 11 DT H73 H 1 1.46 0.01 . . . . . . 231 T Q7 . 6605 1 1139 . 2 2 12 12 DA H1' H 1 5.59 0.02 . . . . . . 232 A H1' . 6605 1 1140 . 2 2 12 12 DA H2' H 1 2.65 0.02 . . . . . . 232 A H2' . 6605 1 1141 . 2 2 12 12 DA H2'' H 1 2.63 0.02 . . . . . . 232 A H2'' . 6605 1 1142 . 2 2 12 12 DA H3' H 1 4.86 0.02 . . . . . . 232 A H3' . 6605 1 1143 . 2 2 12 12 DA H8 H 1 8.02 0.02 . . . . . . 232 A H8 . 6605 1 1144 . 2 2 13 13 DA H1' H 1 6.03 0.02 . . . . . . 233 A H1' . 6605 1 1145 . 2 2 13 13 DA H2' H 1 2.27 0.02 . . . . . . 233 A H2' . 6605 1 1146 . 2 2 13 13 DA H2'' H 1 2.62 0.02 . . . . . . 233 A H2'' . 6605 1 1147 . 2 2 13 13 DA H8 H 1 8.10 0.02 . . . . . . 233 A H8 . 6605 1 1148 . 2 2 14 14 DT H2' H 1 2.68 0.02 . . . . . . 234 T H2' . 6605 1 1149 . 2 2 14 14 DT H3' H 1 4.64 0.02 . . . . . . 234 T H3' . 6605 1 1150 . 2 2 14 14 DT H6 H 1 6.12 0.02 . . . . . . 234 T H6 . 6605 1 1151 . 2 2 14 14 DT H71 H 1 1.11 0.02 . . . . . . 234 T Q7 . 6605 1 1152 . 2 2 14 14 DT H72 H 1 1.11 0.02 . . . . . . 234 T Q7 . 6605 1 1153 . 2 2 14 14 DT H73 H 1 1.11 0.02 . . . . . . 234 T Q7 . 6605 1 1154 . 2 2 15 15 DT H1' H 1 5.94 0.02 . . . . . . 235 T H1' . 6605 1 1155 . 2 2 15 15 DT H2' H 1 2.11 0.02 . . . . . . 235 T H2' . 6605 1 1156 . 2 2 15 15 DT H2'' H 1 2.42 0.02 . . . . . . 235 T H2'' . 6605 1 1157 . 2 2 15 15 DT H3' H 1 4.61 0.02 . . . . . . 235 T H3' . 6605 1 1158 . 2 2 15 15 DT H6 H 1 7.37 0.02 . . . . . . 235 T H6 . 6605 1 1159 . 2 2 15 15 DT H71 H 1 1.33 0.02 . . . . . . 235 T Q7 . 6605 1 1160 . 2 2 15 15 DT H72 H 1 1.33 0.02 . . . . . . 235 T Q7 . 6605 1 1161 . 2 2 15 15 DT H73 H 1 1.33 0.02 . . . . . . 235 T Q7 . 6605 1 1162 . 2 2 16 16 DT H1' H 1 5.78 0.02 . . . . . . 236 T H1' . 6605 1 1163 . 2 2 16 16 DT H2' H 1 2.30 0.02 . . . . . . 236 T H2' . 6605 1 1164 . 2 2 16 16 DT H2'' H 1 1.88 0.02 . . . . . . 236 T H2'' . 6605 1 1165 . 2 2 16 16 DT H3' H 1 4.73 0.02 . . . . . . 236 T H3' . 6605 1 1166 . 2 2 16 16 DT H4' H 1 3.98 0.02 . . . . . . 236 T H4' . 6605 1 1167 . 2 2 16 16 DT H6 H 1 7.05 0.02 . . . . . . 236 T H6 . 6605 1 1168 . 2 2 16 16 DT H71 H 1 1.51 0.02 . . . . . . 236 T Q7 . 6605 1 1169 . 2 2 16 16 DT H72 H 1 1.51 0.02 . . . . . . 236 T Q7 . 6605 1 1170 . 2 2 16 16 DT H73 H 1 1.51 0.02 . . . . . . 236 T Q7 . 6605 1 1171 . 2 2 17 17 DG H1' H 1 5.74 0.02 . . . . . . 237 G H1' . 6605 1 1172 . 2 2 17 17 DG H2' H 1 2.43 0.02 . . . . . . 237 G H2' . 6605 1 1173 . 2 2 17 17 DG H2'' H 1 2.53 0.02 . . . . . . 237 G H2'' . 6605 1 1174 . 2 2 17 17 DG H3' H 1 4.82 0.02 . . . . . . 237 G H3' . 6605 1 1175 . 2 2 17 17 DG H4' H 1 4.18 0.02 . . . . . . 237 G H4' . 6605 1 1176 . 2 2 17 17 DG H8 H 1 7.71 0.02 . . . . . . 237 G H8 . 6605 1 1177 . 2 2 18 18 DC H1' H 1 6.02 0.02 . . . . . . 238 C H1' . 6605 1 1178 . 2 2 18 18 DC H2' H 1 1.95 0.02 . . . . . . 238 C H2' . 6605 1 1179 . 2 2 18 18 DC H2'' H 1 2.03 0.02 . . . . . . 238 C H2'' . 6605 1 1180 . 2 2 18 18 DC H3' H 1 4.27 0.02 . . . . . . 238 C H3' . 6605 1 1181 . 2 2 18 18 DC H4' H 1 3.89 0.02 . . . . . . 238 C H4' . 6605 1 1182 . 2 2 18 18 DC H5 H 1 5.34 0.02 . . . . . . 238 C H5 . 6605 1 1183 . 2 2 18 18 DC H6 H 1 7.30 0.02 . . . . . . 238 C H6 . 6605 1 1184 . 3 3 1 1 DG H1' H 1 5.74 0.02 . . . . . . 190 G H1' . 6605 1 1185 . 3 3 1 1 DG H2' H 1 2.34 0.02 . . . . . . 190 G H2' . 6605 1 1186 . 3 3 1 1 DG H2'' H 1 2.53 0.02 . . . . . . 190 G H2'' . 6605 1 1187 . 3 3 1 1 DG H3' H 1 4.63 0.02 . . . . . . 190 G H3' . 6605 1 1188 . 3 3 1 1 DG H5'' H 1 3.49 0.02 . . . . . . 190 G H5'' . 6605 1 1189 . 3 3 1 1 DG H8 H 1 7.72 0.02 . . . . . . 190 G H8 . 6605 1 1190 . 3 3 2 2 DC H1' H 1 5.21 0.02 . . . . . . 191 C H1' . 6605 1 1191 . 3 3 2 2 DC H2' H 1 1.78 0.02 . . . . . . 191 C H2' . 6605 1 1192 . 3 3 2 2 DC H2'' H 1 2.09 0.02 . . . . . . 191 C H2'' . 6605 1 1193 . 3 3 2 2 DC H5 H 1 5.27 0.02 . . . . . . 191 C H5 . 6605 1 1194 . 3 3 2 2 DC H6 H 1 7.21 0.02 . . . . . . 191 C H6 . 6605 1 1195 . 3 3 3 3 DA H1' H 1 5.78 0.02 . . . . . . 192 A H1' . 6605 1 1196 . 3 3 3 3 DA H2' H 1 2.78 0.02 . . . . . . 192 A H2' . 6605 1 1197 . 3 3 3 3 DA H2'' H 1 2.57 0.02 . . . . . . 192 A H2'' . 6605 1 1198 . 3 3 3 3 DA H8 H 1 8.01 0.02 . . . . . . 192 A H8 . 6605 1 1199 . 3 3 4 4 DA H1' H 1 5.76 0.02 . . . . . . 193 A H1' . 6605 1 1200 . 3 3 4 4 DA H2' H 1 2.75 0.02 . . . . . . 193 A H2' . 6605 1 1201 . 3 3 4 4 DA H2'' H 1 2.41 0.02 . . . . . . 193 A H2'' . 6605 1 1202 . 3 3 4 4 DA H8 H 1 7.81 0.02 . . . . . . 193 A H8 . 6605 1 1203 . 3 3 5 5 DA H1' H 1 5.89 0.02 . . . . . . 194 A H1' . 6605 1 1204 . 3 3 5 5 DA H2' H 1 2.71 0.02 . . . . . . 194 A H2' . 6605 1 1205 . 3 3 5 5 DA H2'' H 1 2.30 0.02 . . . . . . 194 A H2'' . 6605 1 1206 . 3 3 5 5 DA H3' H 1 4.77 0.02 . . . . . . 194 A H3' . 6605 1 1207 . 3 3 5 5 DA H8 H 1 7.83 0.02 . . . . . . 194 A H8 . 6605 1 1208 . 3 3 6 6 DT H1' H 1 5.57 0.02 . . . . . . 195 T H1' . 6605 1 1209 . 3 3 6 6 DT H2' H 1 2.14 0.02 . . . . . . 195 T H2' . 6605 1 1210 . 3 3 6 6 DT H2'' H 1 1.74 0.02 . . . . . . 195 T H2'' . 6605 1 1211 . 3 3 6 6 DT H6 H 1 6.77 0.02 . . . . . . 195 T H6 . 6605 1 1212 . 3 3 6 6 DT H71 H 1 0.98 0.02 . . . . . . 195 T Q7 . 6605 1 1213 . 3 3 6 6 DT H72 H 1 0.98 0.02 . . . . . . 195 T Q7 . 6605 1 1214 . 3 3 6 6 DT H73 H 1 0.98 0.02 . . . . . . 195 T Q7 . 6605 1 1215 . 3 3 7 7 DT H1' H 1 5.60 0.02 . . . . . . 196 T H1' . 6605 1 1216 . 3 3 7 7 DT H2' H 1 2.08 0.02 . . . . . . 196 T H2' . 6605 1 1217 . 3 3 7 7 DT H2'' H 1 1.94 0.02 . . . . . . 196 T H2'' . 6605 1 1218 . 3 3 7 7 DT H6 H 1 6.98 0.02 . . . . . . 196 T H6 . 6605 1 1219 . 3 3 7 7 DT H71 H 1 1.37 0.02 . . . . . . 196 T Q7 . 6605 1 1220 . 3 3 7 7 DT H72 H 1 1.37 0.02 . . . . . . 196 T Q7 . 6605 1 1221 . 3 3 7 7 DT H73 H 1 1.37 0.02 . . . . . . 196 T Q7 . 6605 1 1222 . 3 3 8 8 DA H1' H 1 5.49 0.02 . . . . . . 197 A H1' . 6605 1 1223 . 3 3 8 8 DA H2' H 1 2.57 0.02 . . . . . . 197 A H2' . 6605 1 1224 . 3 3 8 8 DA H2'' H 1 2.27 0.02 . . . . . . 197 A H2'' . 6605 1 1225 . 3 3 8 8 DA H8 H 1 7.82 0.02 . . . . . . 197 A H8 . 6605 1 1226 . 3 3 9 9 DA H1' H 1 5.49 0.02 . . . . . . 198 A H1' . 6605 1 1227 . 3 3 9 9 DA H2' H 1 2.50 0.02 . . . . . . 198 A H2' . 6605 1 1228 . 3 3 9 9 DA H2'' H 1 2.03 0.02 . . . . . . 198 A H2'' . 6605 1 1229 . 3 3 9 9 DA H8 H 1 7.56 0.02 . . . . . . 198 A H8 . 6605 1 1230 . 3 3 10 10 DA H1' H 1 5.83 0.02 . . . . . . 199 A H1' . 6605 1 1231 . 3 3 10 10 DA H2' H 1 2.44 0.02 . . . . . . 199 A H2' . 6605 1 1232 . 3 3 10 10 DA H2'' H 1 2.66 0.02 . . . . . . 199 A H2'' . 6605 1 1233 . 3 3 10 10 DA H8 H 1 7.75 0.02 . . . . . . 199 A H8 . 6605 1 1234 . 3 3 11 11 DG H1' H 1 5.36 0.02 . . . . . . 200 G H1' . 6605 1 1235 . 3 3 11 11 DG H2' H 1 0.63 0.02 . . . . . . 200 G H2' . 6605 1 1236 . 3 3 11 11 DG H2'' H 1 2.03 0.02 . . . . . . 200 G H2'' . 6605 1 1237 . 3 3 11 11 DG H8 H 1 6.38 0.02 . . . . . . 200 G H8 . 6605 1 1238 . 3 3 12 12 DC H1' H 1 5.66 0.02 . . . . . . 201 C H1' . 6605 1 1239 . 3 3 12 12 DC H2' H 1 2.28 0.02 . . . . . . 201 C H2' . 6605 1 1240 . 3 3 12 12 DC H2'' H 1 1.95 0.02 . . . . . . 201 C H2'' . 6605 1 1241 . 3 3 12 12 DC H5 H 1 5.13 0.02 . . . . . . 201 C H5 . 6605 1 1242 . 3 3 12 12 DC H6 H 1 6.76 0.02 . . . . . . 201 C H6 . 6605 1 1243 . 3 3 13 13 DG H1' H 1 5.56 0.02 . . . . . . 202 G H1' . 6605 1 1244 . 3 3 13 13 DG H2' H 1 2.71 0.02 . . . . . . 202 G H2' . 6605 1 1245 . 3 3 13 13 DG H2'' H 1 2.46 0.02 . . . . . . 202 G H2'' . 6605 1 1246 . 3 3 13 13 DG H3' H 1 4.73 0.02 . . . . . . 202 G H3' . 6605 1 1247 . 3 3 13 13 DG H8 H 1 8.02 0.01 . . . . . . 202 G H8 . 6605 1 1248 . 3 3 14 14 DC H1' H 1 5.62 0.02 . . . . . . 203 C H1' . 6605 1 1249 . 3 3 14 14 DC H2' H 1 2.26 0.02 . . . . . . 203 C H2' . 6605 1 1250 . 3 3 14 14 DC H2'' H 1 1.68 0.02 . . . . . . 203 C H2'' . 6605 1 1251 . 3 3 14 14 DC H3' H 1 4.00 0.02 . . . . . . 203 C H3' . 6605 1 1252 . 3 3 14 14 DC H5 H 1 4.99 0.02 . . . . . . 203 C H5 . 6605 1 1253 . 3 3 14 14 DC H6 H 1 7.08 0.02 . . . . . . 203 C H6 . 6605 1 1254 . 3 3 15 15 DA H1' H 1 5.53 0.02 . . . . . . 204 A H1' . 6605 1 1255 . 3 3 15 15 DA H2' H 1 2.15 0.02 . . . . . . 204 A H2' . 6605 1 1256 . 3 3 15 15 DA H2'' H 1 2.36 0.02 . . . . . . 204 A H2'' . 6605 1 1257 . 3 3 15 15 DA H3' H 1 4.78 0.02 . . . . . . 204 A H3' . 6605 1 1258 . 3 3 15 15 DA H8 H 1 7.78 0.02 . . . . . . 204 A H8 . 6605 1 1259 . 3 3 16 16 DA H1' H 1 5.24 0.02 . . . . . . 205 A H1' . 6605 1 1260 . 3 3 16 16 DA H2' H 1 2.37 0.02 . . . . . . 205 A H2' . 6605 1 1261 . 3 3 16 16 DA H2'' H 1 2.34 0.02 . . . . . . 205 A H2'' . 6605 1 1262 . 3 3 16 16 DA H3' H 1 4.77 0.02 . . . . . . 205 A H3' . 6605 1 1263 . 3 3 16 16 DA H8 H 1 7.89 0.02 . . . . . . 205 A H8 . 6605 1 1264 . 3 3 17 17 DG H1' H 1 5.54 0.02 . . . . . . 206 G H1' . 6605 1 1265 . 3 3 17 17 DG H2' H 1 2.31 0.02 . . . . . . 206 G H2' . 6605 1 1266 . 3 3 17 17 DG H2'' H 1 2.47 0.02 . . . . . . 206 G H2'' . 6605 1 1267 . 3 3 17 17 DG H3' H 1 4.75 0.02 . . . . . . 206 G H3' . 6605 1 1268 . 3 3 17 17 DG H8 H 1 7.52 0.02 . . . . . . 206 G H8 . 6605 1 1269 . 3 3 18 18 DA H1' H 1 6.10 0.02 . . . . . . 207 A H1' . 6605 1 1270 . 3 3 18 18 DA H2' H 1 2.33 0.02 . . . . . . 207 A H2' . 6605 1 1271 . 3 3 18 18 DA H2'' H 1 2.23 0.02 . . . . . . 207 A H2'' . 6605 1 1272 . 3 3 18 18 DA H3' H 1 4.02 0.02 . . . . . . 207 A H3' . 6605 1 1273 . 3 3 18 18 DA H8 H 1 7.84 0.02 . . . . . . 207 A H8 . 6605 1 stop_ save_