data_18666 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18666 _Entry.Title ; Human dUTPase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-16 _Entry.Accession_date 2012-08-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone chemical shift assignments for human dUTPase in complex with dUPNPP' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Johan Isaksson . . . 18666 2 Esmeralda Woestenenk . . . 18666 3 Christer Sahlberg . . . 18666 4 Tatiana Agback . . . 18666 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18666 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 345 18666 '15N chemical shifts' 119 18666 '1H chemical shifts' 119 18666 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 . . 2014-05-13 2012-08-16 update BMRB 'update entry citation' 18666 1 . . 2013-02-12 2012-08-16 original author 'original release' 18666 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18665 'dUTPase homotrimer (apo form)' 18666 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18666 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23307478 _Citation.Full_citation . _Citation.Title 'Backbone nuclear magnetic resonance assignment of human deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 8 _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 81 _Citation.Page_last 84 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Johan Isaksson . . . 18666 1 2 Esmeralda Woestenenk . . . 18666 1 3 Christer Sahlberg . . . 18666 1 4 Tatiana Agback . . . 18666 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18666 _Assembly.ID 1 _Assembly.Name 'dUTPase homotrimer' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'dUTPase, monomer 1' 1 $dUTPase A . yes native no no . . homotrimer 18666 1 2 'dUTPase, monomer 2' 1 $dUTPase B . yes native no no . . homotrimer 18666 1 3 'dUTPase, monomer 3' 1 $dUTPase C . yes native no no . . homotrimer 18666 1 4 dUPNPP 2 $entity_DUP D . no native no no . . substrate 18666 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 2hqu . . X-ray . . . 18666 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dUTPase _Entity.Sf_category entity _Entity.Sf_framecode dUTPase _Entity.Entry_ID 18666 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dUTPase _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 ; MHHHHHHMQLRFARLSEHAT APTRGSARAAGYDLYSAYDY TIPPMEKAVVKTDIQIALPS GCYGRVAPRSGLAAKHFIDV GAGVIDEDYRGNVGVVLFNF GKEKFEVKKGDRIAQLICER IFYPEIEEVQALDDTERGSG GFGSTGKN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Human dUTPase residues 24-164 + N-terminal His6-tag' _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 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 2hqu . dUTPase . . . . . . . . . . . . . . 18666 1 2 no BMRB 18665 . dUTPase . . . . . 100.00 148 100.00 100.00 4.59e-104 . . . . 18666 1 3 no PDB 1Q5H . "Human Dutp Pyrophosphatase Complex With Dudp" . . . . . 99.32 147 100.00 100.00 4.36e-103 . . . . 18666 1 4 no PDB 1Q5U . "Human Dutp Pyrophosphatase" . . . . . 99.32 147 100.00 100.00 4.36e-103 . . . . 18666 1 5 no PDB 2HQU . "Human Dutpase In Complex With Alpha,Beta-Iminodutp And Magnesium Ion" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 6 no PDB 3ARA . "Discovery Of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 7 no PDB 3ARN . "Human Dutpase In Complex With Novel Uracil Derivative" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 8 no PDB 3EHW . "Human Dutpase In Complex With Alpha,Beta-Imido-Dutp And Mg2+: Visualization Of The Full-Length C-Termini In All Monomers And Su" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 9 no DBJ BAB13724 . "dUTP pyrophosphatase [Homo sapiens]" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 10 no DBJ BAE87930 . "unnamed protein product [Macaca fascicularis]" . . . . . 95.27 164 97.87 100.00 1.70e-95 . . . . 18666 1 11 no DBJ BAE90113 . "unnamed protein product [Macaca fascicularis]" . . . . . 95.27 192 97.87 100.00 6.52e-95 . . . . 18666 1 12 no DBJ BAE90827 . "unnamed protein product [Macaca fascicularis]" . . . . . 95.27 141 97.87 100.00 8.70e-96 . . . . 18666 1 13 no DBJ BAF84204 . "unnamed protein product [Homo sapiens]" . . . . . 95.27 164 99.29 99.29 1.05e-96 . . . . 18666 1 14 no EMBL CAG46521 . "DUT [Homo sapiens]" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 15 no EMBL CAG46580 . "DUT [Homo sapiens]" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 16 no GB AAA36801 . "dUTP nucleotidohydrolase [Homo sapiens]" . . . . . 95.27 141 100.00 100.00 1.45e-97 . . . . 18666 1 17 no GB AAA58444 . "dUTP pyrophosphatase [Homo sapiens]" . . . . . 95.27 141 100.00 100.00 1.45e-97 . . . . 18666 1 18 no GB AAB71393 . "dUTPase [Homo sapiens]" . . . . . 95.27 252 100.00 100.00 8.14e-97 . . . . 18666 1 19 no GB AAB71394 . "dUTPase [Homo sapiens]" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 20 no GB AAB94642 . "deoxyuridine triphosphate nucleotidohydrolase precursor [Homo sapiens]" . . . . . 95.27 252 100.00 100.00 8.14e-97 . . . . 18666 1 21 no PRF 2211321A . "dehydrouridine triphosphate nucleotidohydrolase" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 22 no REF NP_001020419 . "deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial isoform 1 precursor [Homo sapiens]" . . . . . 95.27 252 100.00 100.00 1.00e-96 . . . . 18666 1 23 no REF NP_001020420 . "deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial isoform 3 [Homo sapiens]" . . . . . 95.27 141 100.00 100.00 1.45e-97 . . . . 18666 1 24 no REF NP_001939 . "deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial isoform 2 [Homo sapiens]" . . . . . 95.27 164 100.00 100.00 1.91e-97 . . . . 18666 1 25 no REF XP_001084330 . "PREDICTED: deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial-like [Macaca mulatta]" . . . . . 95.27 164 97.16 98.58 1.16e-93 . . . . 18666 1 26 no REF XP_001105874 . "PREDICTED: deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial-like [Macaca mulatta]" . . . . . 70.27 104 99.04 100.00 2.29e-67 . . . . 18666 1 27 no SP P33316 . "RecName: Full=Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial; Short=dUTPase; AltName: Full=dUTP pyrophosphatas" . . . . . 95.27 252 100.00 100.00 1.00e-96 . . . . 18666 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 17 MET . 18666 1 2 18 HIS . 18666 1 3 19 HIS . 18666 1 4 20 HIS . 18666 1 5 21 HIS . 18666 1 6 22 HIS . 18666 1 7 23 HIS . 18666 1 8 24 MET . 18666 1 9 25 GLN . 18666 1 10 26 LEU . 18666 1 11 27 ARG . 18666 1 12 28 PHE . 18666 1 13 29 ALA . 18666 1 14 30 ARG . 18666 1 15 31 LEU . 18666 1 16 32 SER . 18666 1 17 33 GLU . 18666 1 18 34 HIS . 18666 1 19 35 ALA . 18666 1 20 36 THR . 18666 1 21 37 ALA . 18666 1 22 38 PRO . 18666 1 23 39 THR . 18666 1 24 40 ARG . 18666 1 25 41 GLY . 18666 1 26 42 SER . 18666 1 27 43 ALA . 18666 1 28 44 ARG . 18666 1 29 45 ALA . 18666 1 30 46 ALA . 18666 1 31 47 GLY . 18666 1 32 48 TYR . 18666 1 33 49 ASP . 18666 1 34 50 LEU . 18666 1 35 51 TYR . 18666 1 36 52 SER . 18666 1 37 53 ALA . 18666 1 38 54 TYR . 18666 1 39 55 ASP . 18666 1 40 56 TYR . 18666 1 41 57 THR . 18666 1 42 58 ILE . 18666 1 43 59 PRO . 18666 1 44 60 PRO . 18666 1 45 61 MET . 18666 1 46 62 GLU . 18666 1 47 63 LYS . 18666 1 48 64 ALA . 18666 1 49 65 VAL . 18666 1 50 66 VAL . 18666 1 51 67 LYS . 18666 1 52 68 THR . 18666 1 53 69 ASP . 18666 1 54 70 ILE . 18666 1 55 71 GLN . 18666 1 56 72 ILE . 18666 1 57 73 ALA . 18666 1 58 74 LEU . 18666 1 59 75 PRO . 18666 1 60 76 SER . 18666 1 61 77 GLY . 18666 1 62 78 CYS . 18666 1 63 79 TYR . 18666 1 64 80 GLY . 18666 1 65 81 ARG . 18666 1 66 82 VAL . 18666 1 67 83 ALA . 18666 1 68 84 PRO . 18666 1 69 85 ARG . 18666 1 70 86 SER . 18666 1 71 87 GLY . 18666 1 72 88 LEU . 18666 1 73 89 ALA . 18666 1 74 90 ALA . 18666 1 75 91 LYS . 18666 1 76 92 HIS . 18666 1 77 93 PHE . 18666 1 78 94 ILE . 18666 1 79 95 ASP . 18666 1 80 96 VAL . 18666 1 81 97 GLY . 18666 1 82 98 ALA . 18666 1 83 99 GLY . 18666 1 84 100 VAL . 18666 1 85 101 ILE . 18666 1 86 102 ASP . 18666 1 87 103 GLU . 18666 1 88 104 ASP . 18666 1 89 105 TYR . 18666 1 90 106 ARG . 18666 1 91 107 GLY . 18666 1 92 108 ASN . 18666 1 93 109 VAL . 18666 1 94 110 GLY . 18666 1 95 111 VAL . 18666 1 96 112 VAL . 18666 1 97 113 LEU . 18666 1 98 114 PHE . 18666 1 99 115 ASN . 18666 1 100 116 PHE . 18666 1 101 117 GLY . 18666 1 102 118 LYS . 18666 1 103 119 GLU . 18666 1 104 120 LYS . 18666 1 105 121 PHE . 18666 1 106 122 GLU . 18666 1 107 123 VAL . 18666 1 108 124 LYS . 18666 1 109 125 LYS . 18666 1 110 126 GLY . 18666 1 111 127 ASP . 18666 1 112 128 ARG . 18666 1 113 129 ILE . 18666 1 114 130 ALA . 18666 1 115 131 GLN . 18666 1 116 132 LEU . 18666 1 117 133 ILE . 18666 1 118 134 CYS . 18666 1 119 135 GLU . 18666 1 120 136 ARG . 18666 1 121 137 ILE . 18666 1 122 138 PHE . 18666 1 123 139 TYR . 18666 1 124 140 PRO . 18666 1 125 141 GLU . 18666 1 126 142 ILE . 18666 1 127 143 GLU . 18666 1 128 144 GLU . 18666 1 129 145 VAL . 18666 1 130 146 GLN . 18666 1 131 147 ALA . 18666 1 132 148 LEU . 18666 1 133 149 ASP . 18666 1 134 150 ASP . 18666 1 135 151 THR . 18666 1 136 152 GLU . 18666 1 137 153 ARG . 18666 1 138 154 GLY . 18666 1 139 155 SER . 18666 1 140 156 GLY . 18666 1 141 157 GLY . 18666 1 142 158 PHE . 18666 1 143 159 GLY . 18666 1 144 160 SER . 18666 1 145 161 THR . 18666 1 146 162 GLY . 18666 1 147 163 LYS . 18666 1 148 164 ASN . 18666 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 18666 1 . HIS 2 2 18666 1 . HIS 3 3 18666 1 . HIS 4 4 18666 1 . HIS 5 5 18666 1 . HIS 6 6 18666 1 . HIS 7 7 18666 1 . MET 8 8 18666 1 . GLN 9 9 18666 1 . LEU 10 10 18666 1 . ARG 11 11 18666 1 . PHE 12 12 18666 1 . ALA 13 13 18666 1 . ARG 14 14 18666 1 . LEU 15 15 18666 1 . SER 16 16 18666 1 . GLU 17 17 18666 1 . HIS 18 18 18666 1 . ALA 19 19 18666 1 . THR 20 20 18666 1 . ALA 21 21 18666 1 . PRO 22 22 18666 1 . THR 23 23 18666 1 . ARG 24 24 18666 1 . GLY 25 25 18666 1 . SER 26 26 18666 1 . ALA 27 27 18666 1 . ARG 28 28 18666 1 . ALA 29 29 18666 1 . ALA 30 30 18666 1 . GLY 31 31 18666 1 . TYR 32 32 18666 1 . ASP 33 33 18666 1 . LEU 34 34 18666 1 . TYR 35 35 18666 1 . SER 36 36 18666 1 . ALA 37 37 18666 1 . TYR 38 38 18666 1 . ASP 39 39 18666 1 . TYR 40 40 18666 1 . THR 41 41 18666 1 . ILE 42 42 18666 1 . PRO 43 43 18666 1 . PRO 44 44 18666 1 . MET 45 45 18666 1 . GLU 46 46 18666 1 . LYS 47 47 18666 1 . ALA 48 48 18666 1 . VAL 49 49 18666 1 . VAL 50 50 18666 1 . LYS 51 51 18666 1 . THR 52 52 18666 1 . ASP 53 53 18666 1 . ILE 54 54 18666 1 . GLN 55 55 18666 1 . ILE 56 56 18666 1 . ALA 57 57 18666 1 . LEU 58 58 18666 1 . PRO 59 59 18666 1 . SER 60 60 18666 1 . GLY 61 61 18666 1 . CYS 62 62 18666 1 . TYR 63 63 18666 1 . GLY 64 64 18666 1 . ARG 65 65 18666 1 . VAL 66 66 18666 1 . ALA 67 67 18666 1 . PRO 68 68 18666 1 . ARG 69 69 18666 1 . SER 70 70 18666 1 . GLY 71 71 18666 1 . LEU 72 72 18666 1 . ALA 73 73 18666 1 . ALA 74 74 18666 1 . LYS 75 75 18666 1 . HIS 76 76 18666 1 . PHE 77 77 18666 1 . ILE 78 78 18666 1 . ASP 79 79 18666 1 . VAL 80 80 18666 1 . GLY 81 81 18666 1 . ALA 82 82 18666 1 . GLY 83 83 18666 1 . VAL 84 84 18666 1 . ILE 85 85 18666 1 . ASP 86 86 18666 1 . GLU 87 87 18666 1 . ASP 88 88 18666 1 . TYR 89 89 18666 1 . ARG 90 90 18666 1 . GLY 91 91 18666 1 . ASN 92 92 18666 1 . VAL 93 93 18666 1 . GLY 94 94 18666 1 . VAL 95 95 18666 1 . VAL 96 96 18666 1 . LEU 97 97 18666 1 . PHE 98 98 18666 1 . ASN 99 99 18666 1 . PHE 100 100 18666 1 . GLY 101 101 18666 1 . LYS 102 102 18666 1 . GLU 103 103 18666 1 . LYS 104 104 18666 1 . PHE 105 105 18666 1 . GLU 106 106 18666 1 . VAL 107 107 18666 1 . LYS 108 108 18666 1 . LYS 109 109 18666 1 . GLY 110 110 18666 1 . ASP 111 111 18666 1 . ARG 112 112 18666 1 . ILE 113 113 18666 1 . ALA 114 114 18666 1 . GLN 115 115 18666 1 . LEU 116 116 18666 1 . ILE 117 117 18666 1 . CYS 118 118 18666 1 . GLU 119 119 18666 1 . ARG 120 120 18666 1 . ILE 121 121 18666 1 . PHE 122 122 18666 1 . TYR 123 123 18666 1 . PRO 124 124 18666 1 . GLU 125 125 18666 1 . ILE 126 126 18666 1 . GLU 127 127 18666 1 . GLU 128 128 18666 1 . VAL 129 129 18666 1 . GLN 130 130 18666 1 . ALA 131 131 18666 1 . LEU 132 132 18666 1 . ASP 133 133 18666 1 . ASP 134 134 18666 1 . THR 135 135 18666 1 . GLU 136 136 18666 1 . ARG 137 137 18666 1 . GLY 138 138 18666 1 . SER 139 139 18666 1 . GLY 140 140 18666 1 . GLY 141 141 18666 1 . PHE 142 142 18666 1 . GLY 143 143 18666 1 . SER 144 144 18666 1 . THR 145 145 18666 1 . GLY 146 146 18666 1 . LYS 147 147 18666 1 . ASN 148 148 18666 1 stop_ save_ save_entity_DUP _Entity.Sf_category entity _Entity.Sf_framecode entity_DUP _Entity.Entry_ID 18666 _Entity.ID 2 _Entity.BMRB_code DUP _Entity.Name entity_DUP _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID DUP _Entity.Nonpolymer_comp_label $chem_comp_DUP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 467.157 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE' BMRB 18666 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE' BMRB 18666 2 DUP 'Three letter code' 18666 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DUP $chem_comp_DUP 18666 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 DUP C1' 18666 2 2 1 DUP C2 18666 2 3 1 DUP C2' 18666 2 4 1 DUP C3' 18666 2 5 1 DUP C4 18666 2 6 1 DUP C4' 18666 2 7 1 DUP C5 18666 2 8 1 DUP C5' 18666 2 9 1 DUP C6 18666 2 10 1 DUP H1 18666 2 11 1 DUP H1' 18666 2 12 1 DUP H1G 18666 2 13 1 DUP H2'1 18666 2 14 1 DUP H2'2 18666 2 15 1 DUP H2A 18666 2 16 1 DUP H2B 18666 2 17 1 DUP H3' 18666 2 18 1 DUP H3A 18666 2 19 1 DUP H3G 18666 2 20 1 DUP H4' 18666 2 21 1 DUP H5 18666 2 22 1 DUP H5'1 18666 2 23 1 DUP H5'2 18666 2 24 1 DUP H6 18666 2 25 1 DUP HN3 18666 2 26 1 DUP N1 18666 2 27 1 DUP N3 18666 2 28 1 DUP N3A 18666 2 29 1 DUP O1A 18666 2 30 1 DUP O1B 18666 2 31 1 DUP O1G 18666 2 32 1 DUP O2 18666 2 33 1 DUP O2A 18666 2 34 1 DUP O2B 18666 2 35 1 DUP O2G 18666 2 36 1 DUP O3' 18666 2 37 1 DUP O3B 18666 2 38 1 DUP O3G 18666 2 39 1 DUP O4 18666 2 40 1 DUP O4' 18666 2 41 1 DUP O5' 18666 2 42 1 DUP PA 18666 2 43 1 DUP PB 18666 2 44 1 DUP PG 18666 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18666 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $dUTPase . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18666 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 18666 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $dUTPase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET11a . . . . . . 18666 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DUP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DUP _Chem_comp.Entry_ID 18666 _Chem_comp.ID DUP _Chem_comp.Provenance PDB _Chem_comp.Name '2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DUP _Chem_comp.PDB_code DUP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DUP _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 28 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/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 . _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 yes _Chem_comp.Formula 'C9 H16 N3 O13 P3' _Chem_comp.Formula_weight 467.157 _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 1RN8 _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 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18666 DUP C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18666 DUP InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1 InChI InChI 1.03 18666 DUP O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 18666 DUP O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 18666 DUP O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O SMILES ACDLabs 10.04 18666 DUP XZLLMTSKYYYJLH-SHYZEUOFSA-N InChIKey InChI 1.03 18666 DUP 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 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine 'SYSTEMATIC NAME' ACDLabs 10.04 18666 DUP '[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-N-(hydroxy-phosphonooxy-phosphoryl)phosphonamidic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18666 DUP 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 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -4.608 . 33.070 . 2.415 . -2.207 -0.898 8.166 1 . 18666 DUP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -5.557 . 32.595 . 3.067 . -1.444 -0.540 7.287 2 . 18666 DUP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -6.573 . 33.399 . 3.592 . -0.684 0.644 7.441 3 . 18666 DUP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -7.586 . 32.789 . 4.301 . 0.154 1.019 6.451 4 . 18666 DUP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -5.596 . 31.268 . 3.283 . -1.314 -1.267 6.160 5 . 18666 DUP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -6.575 . 30.671 . 3.981 . -0.474 -0.867 5.187 6 . 18666 DUP O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.536 . 29.438 . 4.169 . -0.368 -1.534 4.175 7 . 18666 DUP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -7.610 . 31.446 . 4.498 . 0.256 0.253 5.322 8 . 18666 DUP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -8.677 . 30.796 . 5.271 . 1.166 0.660 4.249 9 . 18666 DUP C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -8.503 . 31.067 . 6.753 . 2.229 -0.432 4.002 10 . 18666 DUP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -9.491 . 32.167 . 7.069 . 2.432 -0.420 2.470 11 . 18666 DUP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -9.921 . 32.128 . 8.439 . 3.782 -0.084 2.146 12 . 18666 DUP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -9.921 . 31.364 . 4.899 . 0.453 0.771 2.998 13 . 18666 DUP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -10.597 . 31.928 . 6.041 . 1.466 0.677 1.969 14 . 18666 DUP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -11.423 . 33.160 . 5.672 . 0.835 0.273 0.635 15 . 18666 DUP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -10.593 . 34.233 . 5.217 . -0.105 1.270 0.232 16 . 18666 DUP PA PA PA PA . P . . S 0 . . . 1 no no . . . . -11.226 . 35.542 . 4.503 . -0.727 0.783 -1.170 17 . 18666 DUP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . -12.301 . 36.064 . 5.415 . -1.394 -0.525 -0.986 18 . 18666 DUP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . -10.043 . 36.415 . 4.161 . -1.802 1.865 -1.685 19 . 18666 DUP N3A N3A N3A N3A . N . . N 0 . . . 1 no no . . . . -11.874 . 34.943 . 3.064 . 0.504 0.630 -2.306 20 . 18666 DUP PB PB PB PB . P . . R 0 . . . 1 no no . . . . -13.457 . 35.135 . 2.564 . -0.219 0.121 -3.738 21 . 18666 DUP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . -14.032 . 36.396 . 3.198 . -0.893 -1.177 -3.515 22 . 18666 DUP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . -13.443 . 35.114 . 1.080 . -1.302 1.214 -4.210 23 . 18666 DUP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . -14.204 . 33.801 . 3.087 . 0.905 -0.046 -4.877 24 . 18666 DUP PG PG PG PG . P . . N 0 . . . 1 no no . . . . -15.321 . 33.739 . 4.265 . 0.147 -0.533 -6.212 25 . 18666 DUP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . -15.085 . 34.759 . 5.355 . -0.854 0.481 -6.608 26 . 18666 DUP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . -16.672 . 33.993 . 3.614 . 1.218 -0.722 -7.399 27 . 18666 DUP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . -15.188 . 32.344 . 4.831 . -0.592 -1.934 -5.928 28 . 18666 DUP H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -6.575 . 34.492 . 3.449 . -0.774 1.240 8.337 29 . 18666 DUP H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -8.404 . 33.395 . 4.724 . 0.742 1.920 6.551 30 . 18666 DUP HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . -4.849 . 30.688 . 2.900 . -1.831 -2.080 6.047 31 . 18666 DUP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -8.637 . 29.700 . 5.068 . 1.645 1.607 4.497 32 . 18666 DUP H2'1 H2'1 H2'1 1H2* . H . . N 0 . . . 0 no no . . . . -8.615 . 30.161 . 7.393 . 1.862 -1.404 4.330 33 . 18666 DUP H2'2 H2'2 H2'2 2H2* . H . . N 0 . . . 0 no no . . . . -7.454 . 31.303 . 7.048 . 3.160 -0.182 4.512 34 . 18666 DUP H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -9.073 . 33.197 . 6.987 . 2.166 -1.386 2.042 35 . 18666 DUP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -10.541 . 32.819 . 8.637 . 4.339 -0.786 2.508 36 . 18666 DUP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -11.371 . 31.249 . 6.469 . 1.992 1.626 1.867 37 . 18666 DUP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -12.213 . 32.911 . 4.925 . 1.614 0.181 -0.121 38 . 18666 DUP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -12.076 . 33.480 . 6.516 . 0.325 -0.683 0.749 39 . 18666 DUP H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . -10.414 . 37.182 . 3.742 . -1.328 2.701 -1.791 40 . 18666 DUP H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . -11.684 . 33.940 . 3.053 . 0.859 1.559 -2.475 41 . 18666 DUP H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . -14.342 . 35.223 . 0.795 . -0.822 2.043 -4.344 42 . 18666 DUP H1G H1G H1G H1G . H . . N 0 . . . 1 no no . . . . -17.325 . 33.956 . 4.302 . 0.723 -1.013 -8.177 43 . 18666 DUP H3G H3G H3G H3G . H . . N 0 . . . 1 no no . . . . -15.841 . 32.307 . 5.519 . 0.093 -2.566 -5.673 44 . 18666 DUP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O4 C4 no N 1 . 18666 DUP 2 . SING C4 C5 yes N 2 . 18666 DUP 3 . SING C4 N3 yes N 3 . 18666 DUP 4 . DOUB C5 C6 yes N 4 . 18666 DUP 5 . SING C5 H5 no N 5 . 18666 DUP 6 . SING C6 N1 yes N 6 . 18666 DUP 7 . SING C6 H6 no N 7 . 18666 DUP 8 . SING N3 C2 yes N 8 . 18666 DUP 9 . SING N3 HN3 no N 9 . 18666 DUP 10 . DOUB C2 O2 no N 10 . 18666 DUP 11 . SING C2 N1 yes N 11 . 18666 DUP 12 . SING N1 C1' no N 12 . 18666 DUP 13 . SING C1' C2' no N 13 . 18666 DUP 14 . SING C1' O4' no N 14 . 18666 DUP 15 . SING C1' H1' no N 15 . 18666 DUP 16 . SING C2' C3' no N 16 . 18666 DUP 17 . SING C2' H2'1 no N 17 . 18666 DUP 18 . SING C2' H2'2 no N 18 . 18666 DUP 19 . SING C3' O3' no N 19 . 18666 DUP 20 . SING C3' C4' no N 20 . 18666 DUP 21 . SING C3' H1 no N 21 . 18666 DUP 22 . SING O3' H3' no N 22 . 18666 DUP 23 . SING O4' C4' no N 23 . 18666 DUP 24 . SING C4' C5' no N 24 . 18666 DUP 25 . SING C4' H4' no N 25 . 18666 DUP 26 . SING C5' O5' no N 26 . 18666 DUP 27 . SING C5' H5'1 no N 27 . 18666 DUP 28 . SING C5' H5'2 no N 28 . 18666 DUP 29 . SING O5' PA no N 29 . 18666 DUP 30 . DOUB PA O1A no N 30 . 18666 DUP 31 . SING PA O2A no N 31 . 18666 DUP 32 . SING PA N3A no N 32 . 18666 DUP 33 . SING O2A H2A no N 33 . 18666 DUP 34 . SING N3A PB no N 34 . 18666 DUP 35 . SING N3A H3A no N 35 . 18666 DUP 36 . DOUB PB O1B no N 36 . 18666 DUP 37 . SING PB O2B no N 37 . 18666 DUP 38 . SING PB O3B no N 38 . 18666 DUP 39 . SING O2B H2B no N 39 . 18666 DUP 40 . SING O3B PG no N 40 . 18666 DUP 41 . DOUB PG O2G no N 41 . 18666 DUP 42 . SING PG O1G no N 42 . 18666 DUP 43 . SING PG O3G no N 43 . 18666 DUP 44 . SING O1G H1G no N 44 . 18666 DUP 45 . SING O3G H3G no N 45 . 18666 DUP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18666 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Apo form' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O/50% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 dUTPase '[U-15N; U-13C; U-50% 2H]' . . 1 $dUTPase . . 1 . . mM . . . . 18666 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18666 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18666 1 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18666 1 5 DTT [U-2H] . . . . . . 1 . . mM . . . . 18666 1 6 D2O [U-2H] . . . . . . 10 . . % . . . . 18666 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18666 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Complex with dUPNPP' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O/50% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 dUTPase '[U-15N; U-13C; U-50% 2H]' . . 1 $dUTPase . . 1 . . mM . . . . 18666 2 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 18666 2 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18666 2 4 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 18666 2 5 DTT [U-2H] . . . . . . 1 . . mM . . . . 18666 2 6 D2O [U-2H] . . . . . . 10 . . % . . . . 18666 2 7 '2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE' 'natural abundance' . . 2 $entity_DUP . . 1.2 . . mM . . . . 18666 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18666 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 60 . mM 18666 1 pH 7 . pH 18666 1 pressure 1 . atm 18666 1 temperature 298 . K 18666 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18666 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18666 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18666 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18666 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18666 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18666 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18666 _Software.ID 3 _Software.Name CARA _Software.Version 1.8.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18666 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18666 3 'peak picking' 18666 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18666 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'HCN inverse cold probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18666 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 'HCN inverse cold probe' . . 18666 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18666 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 2 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 3 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 5 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 6 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 7 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 8 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 9 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 10 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 11 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 12 '3D HN(CA)CO' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18666 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18666 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18666 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.79 internal indirect 0.25149145 . . . . . . . . . 18666 1 H 1 water protons . . . . ppm 4.79 internal direct 1 . . . . . . . . . 18666 1 N 15 water protons . . . . ppm 4.79 internal indirect 0.10134040 . . . . . . . . . 18666 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_Complex_with_dUPNPP _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Complex_with_dUPNPP _Assigned_chem_shift_list.Entry_ID 18666 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 7 '2D 1H-15N HSQC' . . . 18666 1 8 '3D HNCO' . . . 18666 1 9 '3D HNCA' . . . 18666 1 10 '3D HNCACB' . . . 18666 1 11 '3D HN(CO)CA' . . . 18666 1 12 '3D HN(CA)CO' . . . 18666 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 9 9 GLN H H 1 8.081 0.05 . 1 . . . . 25 GLN H . 18666 1 2 . 1 1 9 9 GLN C C 13 174.215 0.05 . 1 . . . . 25 GLN C . 18666 1 3 . 1 1 9 9 GLN CA C 13 54.222 0.05 . 1 . . . . 25 GLN CA . 18666 1 4 . 1 1 9 9 GLN CB C 13 30.131 0.05 . 1 . . . . 25 GLN CB . 18666 1 5 . 1 1 9 9 GLN N N 15 122.527 0.05 . 1 . . . . 25 GLN N . 18666 1 6 . 1 1 10 10 LEU H H 1 8.439 0.05 . 1 . . . . 26 LEU H . 18666 1 7 . 1 1 10 10 LEU C C 13 174.406 0.05 . 1 . . . . 26 LEU C . 18666 1 8 . 1 1 10 10 LEU CA C 13 53.481 0.05 . 1 . . . . 26 LEU CA . 18666 1 9 . 1 1 10 10 LEU CB C 13 42.183 0.05 . 1 . . . . 26 LEU CB . 18666 1 10 . 1 1 10 10 LEU N N 15 128.369 0.05 . 1 . . . . 26 LEU N . 18666 1 11 . 1 1 11 11 ARG H H 1 7.270 0.05 . 1 . . . . 27 ARG H . 18666 1 12 . 1 1 11 11 ARG C C 13 174.965 0.05 . 1 . . . . 27 ARG C . 18666 1 13 . 1 1 11 11 ARG CA C 13 53.828 0.05 . 1 . . . . 27 ARG CA . 18666 1 14 . 1 1 11 11 ARG CB C 13 31.532 0.05 . 1 . . . . 27 ARG CB . 18666 1 15 . 1 1 11 11 ARG N N 15 127.335 0.05 . 1 . . . . 27 ARG N . 18666 1 16 . 1 1 12 12 PHE H H 1 8.367 0.05 . 1 . . . . 28 PHE H . 18666 1 17 . 1 1 12 12 PHE C C 13 170.375 0.05 . 1 . . . . 28 PHE C . 18666 1 18 . 1 1 12 12 PHE CA C 13 54.548 0.05 . 1 . . . . 28 PHE CA . 18666 1 19 . 1 1 12 12 PHE CB C 13 42.462 0.05 . 1 . . . . 28 PHE CB . 18666 1 20 . 1 1 12 12 PHE N N 15 120.724 0.05 . 1 . . . . 28 PHE N . 18666 1 21 . 1 1 13 13 ALA H H 1 8.573 0.05 . 1 . . . . 29 ALA H . 18666 1 22 . 1 1 13 13 ALA C C 13 176.841 0.05 . 1 . . . . 29 ALA C . 18666 1 23 . 1 1 13 13 ALA CA C 13 49.376 0.05 . 1 . . . . 29 ALA CA . 18666 1 24 . 1 1 13 13 ALA CB C 13 21.603 0.05 . 1 . . . . 29 ALA CB . 18666 1 25 . 1 1 13 13 ALA N N 15 123.523 0.05 . 1 . . . . 29 ALA N . 18666 1 26 . 1 1 14 14 ARG H H 1 8.726 0.05 . 1 . . . . 30 ARG H . 18666 1 27 . 1 1 14 14 ARG C C 13 177.035 0.05 . 1 . . . . 30 ARG C . 18666 1 28 . 1 1 14 14 ARG CA C 13 55.426 0.05 . 1 . . . . 30 ARG CA . 18666 1 29 . 1 1 14 14 ARG CB C 13 29.653 0.05 . 1 . . . . 30 ARG CB . 18666 1 30 . 1 1 14 14 ARG N N 15 121.685 0.05 . 1 . . . . 30 ARG N . 18666 1 31 . 1 1 15 15 LEU H H 1 9.048 0.05 . 1 . . . . 31 LEU H . 18666 1 32 . 1 1 15 15 LEU C C 13 176.405 0.05 . 1 . . . . 31 LEU C . 18666 1 33 . 1 1 15 15 LEU CA C 13 53.901 0.05 . 1 . . . . 31 LEU CA . 18666 1 34 . 1 1 15 15 LEU CB C 13 40.561 0.05 . 1 . . . . 31 LEU CB . 18666 1 35 . 1 1 15 15 LEU N N 15 124.015 0.05 . 1 . . . . 31 LEU N . 18666 1 36 . 1 1 16 16 SER H H 1 7.556 0.05 . 1 . . . . 32 SER H . 18666 1 37 . 1 1 16 16 SER C C 13 174.082 0.05 . 1 . . . . 32 SER C . 18666 1 38 . 1 1 16 16 SER CA C 13 56.966 0.05 . 1 . . . . 32 SER CA . 18666 1 39 . 1 1 16 16 SER CB C 13 65.245 0.05 . 1 . . . . 32 SER CB . 18666 1 40 . 1 1 16 16 SER N N 15 114.313 0.05 . 1 . . . . 32 SER N . 18666 1 41 . 1 1 17 17 GLU H H 1 9.079 0.05 . 1 . . . . 33 GLU H . 18666 1 42 . 1 1 17 17 GLU C C 13 175.871 0.05 . 1 . . . . 33 GLU C . 18666 1 43 . 1 1 17 17 GLU CA C 13 56.106 0.05 . 1 . . . . 33 GLU CA . 18666 1 44 . 1 1 17 17 GLU CB C 13 27.558 0.05 . 1 . . . . 33 GLU CB . 18666 1 45 . 1 1 17 17 GLU N N 15 119.379 0.05 . 1 . . . . 33 GLU N . 18666 1 46 . 1 1 18 18 HIS H H 1 8.064 0.05 . 1 . . . . 34 HIS H . 18666 1 47 . 1 1 18 18 HIS C C 13 174.717 0.05 . 1 . . . . 34 HIS C . 18666 1 48 . 1 1 18 18 HIS CA C 13 55.338 0.05 . 1 . . . . 34 HIS CA . 18666 1 49 . 1 1 18 18 HIS CB C 13 30.145 0.05 . 1 . . . . 34 HIS CB . 18666 1 50 . 1 1 18 18 HIS N N 15 121.836 0.05 . 1 . . . . 34 HIS N . 18666 1 51 . 1 1 19 19 ALA H H 1 6.447 0.05 . 1 . . . . 35 ALA H . 18666 1 52 . 1 1 19 19 ALA C C 13 176.942 0.05 . 1 . . . . 35 ALA C . 18666 1 53 . 1 1 19 19 ALA CA C 13 51.332 0.05 . 1 . . . . 35 ALA CA . 18666 1 54 . 1 1 19 19 ALA CB C 13 20.262 0.05 . 1 . . . . 35 ALA CB . 18666 1 55 . 1 1 19 19 ALA N N 15 122.460 0.05 . 1 . . . . 35 ALA N . 18666 1 56 . 1 1 20 20 THR H H 1 8.457 0.05 . 1 . . . . 36 THR H . 18666 1 57 . 1 1 20 20 THR C C 13 171.995 0.05 . 1 . . . . 36 THR C . 18666 1 58 . 1 1 20 20 THR CA C 13 61.270 0.05 . 1 . . . . 36 THR CA . 18666 1 59 . 1 1 20 20 THR CB C 13 69.627 0.05 . 1 . . . . 36 THR CB . 18666 1 60 . 1 1 20 20 THR N N 15 121.571 0.05 . 1 . . . . 36 THR N . 18666 1 61 . 1 1 21 21 ALA H H 1 7.653 0.05 . 1 . . . . 37 ALA H . 18666 1 62 . 1 1 21 21 ALA C C 13 173.993 0.05 . 1 . . . . 37 ALA C . 18666 1 63 . 1 1 21 21 ALA CA C 13 49.667 0.05 . 1 . . . . 37 ALA CA . 18666 1 64 . 1 1 21 21 ALA CB C 13 17.692 0.05 . 1 . . . . 37 ALA CB . 18666 1 65 . 1 1 21 21 ALA N N 15 129.692 0.05 . 1 . . . . 37 ALA N . 18666 1 66 . 1 1 23 23 THR H H 1 7.130 0.05 . 1 . . . . 39 THR H . 18666 1 67 . 1 1 23 23 THR C C 13 173.023 0.05 . 1 . . . . 39 THR C . 18666 1 68 . 1 1 23 23 THR CA C 13 58.399 0.05 . 1 . . . . 39 THR CA . 18666 1 69 . 1 1 23 23 THR CB C 13 71.844 0.05 . 1 . . . . 39 THR CB . 18666 1 70 . 1 1 23 23 THR N N 15 109.885 0.05 . 1 . . . . 39 THR N . 18666 1 71 . 1 1 24 24 ARG H H 1 8.537 0.05 . 1 . . . . 40 ARG H . 18666 1 72 . 1 1 24 24 ARG C C 13 177.935 0.05 . 1 . . . . 40 ARG C . 18666 1 73 . 1 1 24 24 ARG CA C 13 54.978 0.05 . 1 . . . . 40 ARG CA . 18666 1 74 . 1 1 24 24 ARG CB C 13 31.090 0.05 . 1 . . . . 40 ARG CB . 18666 1 75 . 1 1 24 24 ARG N N 15 124.062 0.05 . 1 . . . . 40 ARG N . 18666 1 76 . 1 1 25 25 GLY H H 1 9.012 0.05 . 1 . . . . 41 GLY H . 18666 1 77 . 1 1 25 25 GLY C C 13 173.015 0.05 . 1 . . . . 41 GLY C . 18666 1 78 . 1 1 25 25 GLY CA C 13 45.271 0.05 . 1 . . . . 41 GLY CA . 18666 1 79 . 1 1 25 25 GLY N N 15 114.318 0.05 . 1 . . . . 41 GLY N . 18666 1 80 . 1 1 26 26 SER H H 1 7.034 0.05 . 1 . . . . 42 SER H . 18666 1 81 . 1 1 26 26 SER C C 13 174.693 0.05 . 1 . . . . 42 SER C . 18666 1 82 . 1 1 26 26 SER CA C 13 56.566 0.05 . 1 . . . . 42 SER CA . 18666 1 83 . 1 1 26 26 SER CB C 13 62.994 0.05 . 1 . . . . 42 SER CB . 18666 1 84 . 1 1 26 26 SER N N 15 114.012 0.05 . 1 . . . . 42 SER N . 18666 1 85 . 1 1 27 27 ALA H H 1 8.475 0.05 . 1 . . . . 43 ALA H . 18666 1 86 . 1 1 27 27 ALA C C 13 178.435 0.05 . 1 . . . . 43 ALA C . 18666 1 87 . 1 1 27 27 ALA CA C 13 54.408 0.05 . 1 . . . . 43 ALA CA . 18666 1 88 . 1 1 27 27 ALA CB C 13 17.774 0.05 . 1 . . . . 43 ALA CB . 18666 1 89 . 1 1 27 27 ALA N N 15 124.745 0.05 . 1 . . . . 43 ALA N . 18666 1 90 . 1 1 28 28 ARG H H 1 7.586 0.05 . 1 . . . . 44 ARG H . 18666 1 91 . 1 1 28 28 ARG C C 13 173.437 0.05 . 1 . . . . 44 ARG C . 18666 1 92 . 1 1 28 28 ARG CA C 13 52.221 0.05 . 1 . . . . 44 ARG CA . 18666 1 93 . 1 1 28 28 ARG CB C 13 28.257 0.05 . 1 . . . . 44 ARG CB . 18666 1 94 . 1 1 28 28 ARG N N 15 116.417 0.05 . 1 . . . . 44 ARG N . 18666 1 95 . 1 1 29 29 ALA H H 1 6.432 0.05 . 1 . . . . 45 ALA H . 18666 1 96 . 1 1 29 29 ALA C C 13 177.387 0.05 . 1 . . . . 45 ALA C . 18666 1 97 . 1 1 29 29 ALA CA C 13 51.548 0.05 . 1 . . . . 45 ALA CA . 18666 1 98 . 1 1 29 29 ALA CB C 13 17.136 0.05 . 1 . . . . 45 ALA CB . 18666 1 99 . 1 1 29 29 ALA N N 15 125.265 0.05 . 1 . . . . 45 ALA N . 18666 1 100 . 1 1 30 30 ALA H H 1 9.267 0.05 . 1 . . . . 46 ALA H . 18666 1 101 . 1 1 30 30 ALA C C 13 177.628 0.05 . 1 . . . . 46 ALA C . 18666 1 102 . 1 1 30 30 ALA CA C 13 53.726 0.05 . 1 . . . . 46 ALA CA . 18666 1 103 . 1 1 30 30 ALA CB C 13 17.897 0.05 . 1 . . . . 46 ALA CB . 18666 1 104 . 1 1 30 30 ALA N N 15 128.904 0.05 . 1 . . . . 46 ALA N . 18666 1 105 . 1 1 31 31 GLY H H 1 7.992 0.05 . 1 . . . . 47 GLY H . 18666 1 106 . 1 1 31 31 GLY C C 13 173.778 0.05 . 1 . . . . 47 GLY C . 18666 1 107 . 1 1 31 31 GLY CA C 13 43.345 0.05 . 1 . . . . 47 GLY CA . 18666 1 108 . 1 1 31 31 GLY N N 15 103.327 0.05 . 1 . . . . 47 GLY N . 18666 1 109 . 1 1 32 32 TYR H H 1 8.421 0.05 . 1 . . . . 48 TYR H . 18666 1 110 . 1 1 32 32 TYR C C 13 176.119 0.05 . 1 . . . . 48 TYR C . 18666 1 111 . 1 1 32 32 TYR CA C 13 57.015 0.05 . 1 . . . . 48 TYR CA . 18666 1 112 . 1 1 32 32 TYR N N 15 122.331 0.05 . 1 . . . . 48 TYR N . 18666 1 113 . 1 1 33 33 ASP H H 1 9.382 0.05 . 1 . . . . 49 ASP H . 18666 1 114 . 1 1 33 33 ASP C C 13 173.621 0.05 . 1 . . . . 49 ASP C . 18666 1 115 . 1 1 33 33 ASP CA C 13 55.049 0.05 . 1 . . . . 49 ASP CA . 18666 1 116 . 1 1 33 33 ASP CB C 13 39.716 0.05 . 1 . . . . 49 ASP CB . 18666 1 117 . 1 1 33 33 ASP N N 15 127.507 0.05 . 1 . . . . 49 ASP N . 18666 1 118 . 1 1 34 34 LEU H H 1 7.585 0.05 . 1 . . . . 50 LEU H . 18666 1 119 . 1 1 34 34 LEU C C 13 175.780 0.05 . 1 . . . . 50 LEU C . 18666 1 120 . 1 1 34 34 LEU CA C 13 51.850 0.05 . 1 . . . . 50 LEU CA . 18666 1 121 . 1 1 34 34 LEU CB C 13 43.032 0.05 . 1 . . . . 50 LEU CB . 18666 1 122 . 1 1 34 34 LEU N N 15 119.103 0.05 . 1 . . . . 50 LEU N . 18666 1 123 . 1 1 35 35 TYR H H 1 8.578 0.05 . 1 . . . . 51 TYR H . 18666 1 124 . 1 1 35 35 TYR C C 13 177.371 0.05 . 1 . . . . 51 TYR C . 18666 1 125 . 1 1 35 35 TYR CA C 13 54.984 0.05 . 1 . . . . 51 TYR CA . 18666 1 126 . 1 1 35 35 TYR CB C 13 39.343 0.05 . 1 . . . . 51 TYR CB . 18666 1 127 . 1 1 35 35 TYR N N 15 121.138 0.05 . 1 . . . . 51 TYR N . 18666 1 128 . 1 1 36 36 SER H H 1 8.379 0.05 . 1 . . . . 52 SER H . 18666 1 129 . 1 1 36 36 SER C C 13 177.953 0.05 . 1 . . . . 52 SER C . 18666 1 130 . 1 1 36 36 SER CA C 13 58.164 0.05 . 1 . . . . 52 SER CA . 18666 1 131 . 1 1 36 36 SER CB C 13 62.210 0.05 . 1 . . . . 52 SER CB . 18666 1 132 . 1 1 36 36 SER N N 15 115.635 0.05 . 1 . . . . 52 SER N . 18666 1 133 . 1 1 37 37 ALA H H 1 8.433 0.05 . 1 . . . . 53 ALA H . 18666 1 134 . 1 1 37 37 ALA C C 13 172.873 0.05 . 1 . . . . 53 ALA C . 18666 1 135 . 1 1 37 37 ALA CA C 13 52.224 0.05 . 1 . . . . 53 ALA CA . 18666 1 136 . 1 1 37 37 ALA CB C 13 18.696 0.05 . 1 . . . . 53 ALA CB . 18666 1 137 . 1 1 37 37 ALA N N 15 134.761 0.05 . 1 . . . . 53 ALA N . 18666 1 138 . 1 1 38 38 TYR H H 1 7.235 0.05 . 1 . . . . 54 TYR H . 18666 1 139 . 1 1 38 38 TYR C C 13 173.091 0.05 . 1 . . . . 54 TYR C . 18666 1 140 . 1 1 38 38 TYR CA C 13 55.818 0.05 . 1 . . . . 54 TYR CA . 18666 1 141 . 1 1 38 38 TYR CB C 13 41.687 0.05 . 1 . . . . 54 TYR CB . 18666 1 142 . 1 1 38 38 TYR N N 15 112.744 0.05 . 1 . . . . 54 TYR N . 18666 1 143 . 1 1 39 39 ASP H H 1 7.753 0.05 . 1 . . . . 55 ASP H . 18666 1 144 . 1 1 39 39 ASP C C 13 175.999 0.05 . 1 . . . . 55 ASP C . 18666 1 145 . 1 1 39 39 ASP CA C 13 52.393 0.05 . 1 . . . . 55 ASP CA . 18666 1 146 . 1 1 39 39 ASP CB C 13 40.114 0.05 . 1 . . . . 55 ASP CB . 18666 1 147 . 1 1 39 39 ASP N N 15 122.894 0.05 . 1 . . . . 55 ASP N . 18666 1 148 . 1 1 40 40 TYR H H 1 9.037 0.05 . 1 . . . . 56 TYR H . 18666 1 149 . 1 1 40 40 TYR C C 13 174.520 0.05 . 1 . . . . 56 TYR C . 18666 1 150 . 1 1 40 40 TYR CA C 13 57.186 0.05 . 1 . . . . 56 TYR CA . 18666 1 151 . 1 1 40 40 TYR CB C 13 42.036 0.05 . 1 . . . . 56 TYR CB . 18666 1 152 . 1 1 40 40 TYR N N 15 120.790 0.05 . 1 . . . . 56 TYR N . 18666 1 153 . 1 1 41 41 THR H H 1 8.482 0.05 . 1 . . . . 57 THR H . 18666 1 154 . 1 1 41 41 THR C C 13 173.652 0.05 . 1 . . . . 57 THR C . 18666 1 155 . 1 1 41 41 THR CA C 13 61.433 0.05 . 1 . . . . 57 THR CA . 18666 1 156 . 1 1 41 41 THR CB C 13 69.044 0.05 . 1 . . . . 57 THR CB . 18666 1 157 . 1 1 41 41 THR N N 15 121.884 0.05 . 1 . . . . 57 THR N . 18666 1 158 . 1 1 42 42 ILE H H 1 9.066 0.05 . 1 . . . . 58 ILE H . 18666 1 159 . 1 1 42 42 ILE C C 13 174.314 0.05 . 1 . . . . 58 ILE C . 18666 1 160 . 1 1 42 42 ILE CA C 13 58.149 0.05 . 1 . . . . 58 ILE CA . 18666 1 161 . 1 1 42 42 ILE CB C 13 37.909 0.05 . 1 . . . . 58 ILE CB . 18666 1 162 . 1 1 42 42 ILE N N 15 130.604 0.05 . 1 . . . . 58 ILE N . 18666 1 163 . 1 1 45 45 MET H H 1 7.778 0.05 . 1 . . . . 61 MET H . 18666 1 164 . 1 1 45 45 MET C C 13 174.405 0.05 . 1 . . . . 61 MET C . 18666 1 165 . 1 1 45 45 MET CA C 13 53.545 0.05 . 1 . . . . 61 MET CA . 18666 1 166 . 1 1 45 45 MET CB C 13 26.717 0.05 . 1 . . . . 61 MET CB . 18666 1 167 . 1 1 45 45 MET N N 15 122.727 0.05 . 1 . . . . 61 MET N . 18666 1 168 . 1 1 46 46 GLU H H 1 7.266 0.05 . 1 . . . . 62 GLU H . 18666 1 169 . 1 1 46 46 GLU C C 13 172.660 0.05 . 1 . . . . 62 GLU C . 18666 1 170 . 1 1 46 46 GLU CA C 13 54.116 0.05 . 1 . . . . 62 GLU CA . 18666 1 171 . 1 1 46 46 GLU CB C 13 32.822 0.05 . 1 . . . . 62 GLU CB . 18666 1 172 . 1 1 46 46 GLU N N 15 120.735 0.05 . 1 . . . . 62 GLU N . 18666 1 173 . 1 1 47 47 LYS H H 1 7.965 0.05 . 1 . . . . 63 LYS H . 18666 1 174 . 1 1 47 47 LYS C C 13 175.444 0.05 . 1 . . . . 63 LYS C . 18666 1 175 . 1 1 47 47 LYS CA C 13 51.783 0.05 . 1 . . . . 63 LYS CA . 18666 1 176 . 1 1 47 47 LYS CB C 13 35.542 0.05 . 1 . . . . 63 LYS CB . 18666 1 177 . 1 1 47 47 LYS N N 15 117.203 0.05 . 1 . . . . 63 LYS N . 18666 1 178 . 1 1 48 48 ALA H H 1 8.418 0.05 . 1 . . . . 64 ALA H . 18666 1 179 . 1 1 48 48 ALA C C 13 174.548 0.05 . 1 . . . . 64 ALA C . 18666 1 180 . 1 1 48 48 ALA CA C 13 50.924 0.05 . 1 . . . . 64 ALA CA . 18666 1 181 . 1 1 48 48 ALA CB C 13 21.229 0.05 . 1 . . . . 64 ALA CB . 18666 1 182 . 1 1 48 48 ALA N N 15 122.956 0.05 . 1 . . . . 64 ALA N . 18666 1 183 . 1 1 49 49 VAL H H 1 7.734 0.05 . 1 . . . . 65 VAL H . 18666 1 184 . 1 1 49 49 VAL C C 13 174.376 0.05 . 1 . . . . 65 VAL C . 18666 1 185 . 1 1 49 49 VAL CA C 13 61.241 0.05 . 1 . . . . 65 VAL CA . 18666 1 186 . 1 1 49 49 VAL CB C 13 29.472 0.05 . 1 . . . . 65 VAL CB . 18666 1 187 . 1 1 49 49 VAL N N 15 121.972 0.05 . 1 . . . . 65 VAL N . 18666 1 188 . 1 1 50 50 VAL H H 1 9.097 0.05 . 1 . . . . 66 VAL H . 18666 1 189 . 1 1 50 50 VAL C C 13 175.854 0.05 . 1 . . . . 66 VAL C . 18666 1 190 . 1 1 50 50 VAL CA C 13 60.365 0.05 . 1 . . . . 66 VAL CA . 18666 1 191 . 1 1 50 50 VAL CB C 13 31.135 0.05 . 1 . . . . 66 VAL CB . 18666 1 192 . 1 1 50 50 VAL N N 15 132.104 0.05 . 1 . . . . 66 VAL N . 18666 1 193 . 1 1 51 51 LYS H H 1 8.040 0.05 . 1 . . . . 67 LYS H . 18666 1 194 . 1 1 51 51 LYS C C 13 176.123 0.05 . 1 . . . . 67 LYS C . 18666 1 195 . 1 1 51 51 LYS CA C 13 56.349 0.05 . 1 . . . . 67 LYS CA . 18666 1 196 . 1 1 51 51 LYS CB C 13 31.583 0.05 . 1 . . . . 67 LYS CB . 18666 1 197 . 1 1 51 51 LYS N N 15 128.257 0.05 . 1 . . . . 67 LYS N . 18666 1 198 . 1 1 52 52 THR H H 1 7.215 0.05 . 1 . . . . 68 THR H . 18666 1 199 . 1 1 52 52 THR C C 13 176.083 0.05 . 1 . . . . 68 THR C . 18666 1 200 . 1 1 52 52 THR CA C 13 61.446 0.05 . 1 . . . . 68 THR CA . 18666 1 201 . 1 1 52 52 THR CB C 13 69.149 0.05 . 1 . . . . 68 THR CB . 18666 1 202 . 1 1 52 52 THR N N 15 111.220 0.05 . 1 . . . . 68 THR N . 18666 1 203 . 1 1 53 53 ASP H H 1 8.902 0.05 . 1 . . . . 69 ASP H . 18666 1 204 . 1 1 53 53 ASP C C 13 173.337 0.05 . 1 . . . . 69 ASP C . 18666 1 205 . 1 1 53 53 ASP CA C 13 54.751 0.05 . 1 . . . . 69 ASP CA . 18666 1 206 . 1 1 53 53 ASP CB C 13 36.223 0.05 . 1 . . . . 69 ASP CB . 18666 1 207 . 1 1 53 53 ASP N N 15 122.473 0.05 . 1 . . . . 69 ASP N . 18666 1 208 . 1 1 54 54 ILE H H 1 7.559 0.05 . 1 . . . . 70 ILE H . 18666 1 209 . 1 1 54 54 ILE C C 13 173.401 0.05 . 1 . . . . 70 ILE C . 18666 1 210 . 1 1 54 54 ILE CA C 13 58.753 0.05 . 1 . . . . 70 ILE CA . 18666 1 211 . 1 1 54 54 ILE CB C 13 39.496 0.05 . 1 . . . . 70 ILE CB . 18666 1 212 . 1 1 54 54 ILE N N 15 113.394 0.05 . 1 . . . . 70 ILE N . 18666 1 213 . 1 1 55 55 GLN H H 1 8.183 0.05 . 1 . . . . 71 GLN H . 18666 1 214 . 1 1 55 55 GLN C C 13 174.691 0.05 . 1 . . . . 71 GLN C . 18666 1 215 . 1 1 55 55 GLN CA C 13 51.810 0.05 . 1 . . . . 71 GLN CA . 18666 1 216 . 1 1 55 55 GLN CB C 13 29.897 0.05 . 1 . . . . 71 GLN CB . 18666 1 217 . 1 1 55 55 GLN N N 15 120.141 0.05 . 1 . . . . 71 GLN N . 18666 1 218 . 1 1 56 56 ILE H H 1 9.832 0.05 . 1 . . . . 72 ILE H . 18666 1 219 . 1 1 56 56 ILE C C 13 173.268 0.05 . 1 . . . . 72 ILE C . 18666 1 220 . 1 1 56 56 ILE CA C 13 58.611 0.05 . 1 . . . . 72 ILE CA . 18666 1 221 . 1 1 56 56 ILE CB C 13 41.583 0.05 . 1 . . . . 72 ILE CB . 18666 1 222 . 1 1 56 56 ILE N N 15 120.403 0.05 . 1 . . . . 72 ILE N . 18666 1 223 . 1 1 57 57 ALA H H 1 8.290 0.05 . 1 . . . . 73 ALA H . 18666 1 224 . 1 1 57 57 ALA C C 13 176.733 0.05 . 1 . . . . 73 ALA C . 18666 1 225 . 1 1 57 57 ALA CA C 13 49.789 0.05 . 1 . . . . 73 ALA CA . 18666 1 226 . 1 1 57 57 ALA CB C 13 19.069 0.05 . 1 . . . . 73 ALA CB . 18666 1 227 . 1 1 57 57 ALA N N 15 124.208 0.05 . 1 . . . . 73 ALA N . 18666 1 228 . 1 1 58 58 LEU H H 1 7.907 0.05 . 1 . . . . 74 LEU H . 18666 1 229 . 1 1 58 58 LEU C C 13 174.402 0.05 . 1 . . . . 74 LEU C . 18666 1 230 . 1 1 58 58 LEU CA C 13 53.132 0.05 . 1 . . . . 74 LEU CA . 18666 1 231 . 1 1 58 58 LEU CB C 13 40.834 0.05 . 1 . . . . 74 LEU CB . 18666 1 232 . 1 1 58 58 LEU N N 15 129.179 0.05 . 1 . . . . 74 LEU N . 18666 1 233 . 1 1 60 60 SER H H 1 7.527 0.05 . 1 . . . . 76 SER H . 18666 1 234 . 1 1 60 60 SER C C 13 176.304 0.05 . 1 . . . . 76 SER C . 18666 1 235 . 1 1 60 60 SER CA C 13 58.551 0.05 . 1 . . . . 76 SER CA . 18666 1 236 . 1 1 60 60 SER CB C 13 62.772 0.05 . 1 . . . . 76 SER CB . 18666 1 237 . 1 1 60 60 SER N N 15 115.219 0.05 . 1 . . . . 76 SER N . 18666 1 238 . 1 1 61 61 GLY H H 1 9.083 0.05 . 1 . . . . 77 GLY H . 18666 1 239 . 1 1 61 61 GLY C C 13 173.709 0.05 . 1 . . . . 77 GLY C . 18666 1 240 . 1 1 61 61 GLY CA C 13 44.705 0.05 . 1 . . . . 77 GLY CA . 18666 1 241 . 1 1 61 61 GLY N N 15 114.581 0.05 . 1 . . . . 77 GLY N . 18666 1 242 . 1 1 62 62 CYS H H 1 7.872 0.05 . 1 . . . . 78 CYS H . 18666 1 243 . 1 1 62 62 CYS C C 13 171.371 0.05 . 1 . . . . 78 CYS C . 18666 1 244 . 1 1 62 62 CYS CA C 13 55.580 0.05 . 1 . . . . 78 CYS CA . 18666 1 245 . 1 1 62 62 CYS CB C 13 31.293 0.05 . 1 . . . . 78 CYS CB . 18666 1 246 . 1 1 62 62 CYS N N 15 118.893 0.05 . 1 . . . . 78 CYS N . 18666 1 247 . 1 1 63 63 TYR H H 1 8.098 0.05 . 1 . . . . 79 TYR H . 18666 1 248 . 1 1 63 63 TYR C C 13 172.067 0.05 . 1 . . . . 79 TYR C . 18666 1 249 . 1 1 63 63 TYR CA C 13 55.138 0.05 . 1 . . . . 79 TYR CA . 18666 1 250 . 1 1 63 63 TYR CB C 13 39.409 0.05 . 1 . . . . 79 TYR CB . 18666 1 251 . 1 1 63 63 TYR N N 15 117.504 0.05 . 1 . . . . 79 TYR N . 18666 1 252 . 1 1 64 64 GLY H H 1 8.774 0.05 . 1 . . . . 80 GLY H . 18666 1 253 . 1 1 64 64 GLY C C 13 169.782 0.05 . 1 . . . . 80 GLY C . 18666 1 254 . 1 1 64 64 GLY CA C 13 43.731 0.05 . 1 . . . . 80 GLY CA . 18666 1 255 . 1 1 64 64 GLY N N 15 110.654 0.05 . 1 . . . . 80 GLY N . 18666 1 256 . 1 1 65 65 ARG H H 1 9.249 0.05 . 1 . . . . 81 ARG H . 18666 1 257 . 1 1 65 65 ARG C C 13 176.527 0.05 . 1 . . . . 81 ARG C . 18666 1 258 . 1 1 65 65 ARG CA C 13 53.463 0.05 . 1 . . . . 81 ARG CA . 18666 1 259 . 1 1 65 65 ARG CB C 13 32.884 0.05 . 1 . . . . 81 ARG CB . 18666 1 260 . 1 1 65 65 ARG N N 15 130.234 0.05 . 1 . . . . 81 ARG N . 18666 1 261 . 1 1 66 66 VAL H H 1 9.380 0.05 . 1 . . . . 82 VAL H . 18666 1 262 . 1 1 66 66 VAL C C 13 173.646 0.05 . 1 . . . . 82 VAL C . 18666 1 263 . 1 1 66 66 VAL CA C 13 61.387 0.05 . 1 . . . . 82 VAL CA . 18666 1 264 . 1 1 66 66 VAL CB C 13 28.991 0.05 . 1 . . . . 82 VAL CB . 18666 1 265 . 1 1 66 66 VAL N N 15 131.603 0.05 . 1 . . . . 82 VAL N . 18666 1 266 . 1 1 67 67 ALA H H 1 9.294 0.05 . 1 . . . . 83 ALA H . 18666 1 267 . 1 1 67 67 ALA C C 13 174.021 0.05 . 1 . . . . 83 ALA C . 18666 1 268 . 1 1 67 67 ALA CA C 13 47.709 0.05 . 1 . . . . 83 ALA CA . 18666 1 269 . 1 1 67 67 ALA CB C 13 20.097 0.05 . 1 . . . . 83 ALA CB . 18666 1 270 . 1 1 67 67 ALA N N 15 133.278 0.05 . 1 . . . . 83 ALA N . 18666 1 271 . 1 1 72 72 LEU H H 1 7.365 0.05 . 1 . . . . 88 LEU H . 18666 1 272 . 1 1 72 72 LEU C C 13 179.863 0.05 . 1 . . . . 88 LEU C . 18666 1 273 . 1 1 72 72 LEU CA C 13 57.012 0.05 . 1 . . . . 88 LEU CA . 18666 1 274 . 1 1 72 72 LEU CB C 13 40.312 0.05 . 1 . . . . 88 LEU CB . 18666 1 275 . 1 1 72 72 LEU N N 15 121.234 0.05 . 1 . . . . 88 LEU N . 18666 1 276 . 1 1 73 73 ALA H H 1 7.006 0.05 . 1 . . . . 89 ALA H . 18666 1 277 . 1 1 73 73 ALA C C 13 178.185 0.05 . 1 . . . . 89 ALA C . 18666 1 278 . 1 1 73 73 ALA CA C 13 54.565 0.05 . 1 . . . . 89 ALA CA . 18666 1 279 . 1 1 73 73 ALA CB C 13 19.083 0.05 . 1 . . . . 89 ALA CB . 18666 1 280 . 1 1 73 73 ALA N N 15 122.946 0.05 . 1 . . . . 89 ALA N . 18666 1 281 . 1 1 74 74 ALA H H 1 8.067 0.05 . 1 . . . . 90 ALA H . 18666 1 282 . 1 1 74 74 ALA C C 13 178.833 0.05 . 1 . . . . 90 ALA C . 18666 1 283 . 1 1 74 74 ALA CA C 13 54.064 0.05 . 1 . . . . 90 ALA CA . 18666 1 284 . 1 1 74 74 ALA CB C 13 17.817 0.05 . 1 . . . . 90 ALA CB . 18666 1 285 . 1 1 74 74 ALA N N 15 118.863 0.05 . 1 . . . . 90 ALA N . 18666 1 286 . 1 1 75 75 LYS H H 1 8.238 0.05 . 1 . . . . 91 LYS H . 18666 1 287 . 1 1 75 75 LYS C C 13 178.308 0.05 . 1 . . . . 91 LYS C . 18666 1 288 . 1 1 75 75 LYS CA C 13 57.051 0.05 . 1 . . . . 91 LYS CA . 18666 1 289 . 1 1 75 75 LYS CB C 13 31.619 0.05 . 1 . . . . 91 LYS CB . 18666 1 290 . 1 1 75 75 LYS N N 15 115.343 0.05 . 1 . . . . 91 LYS N . 18666 1 291 . 1 1 76 76 HIS H H 1 6.708 0.05 . 1 . . . . 92 HIS H . 18666 1 292 . 1 1 76 76 HIS C C 13 173.412 0.05 . 1 . . . . 92 HIS C . 18666 1 293 . 1 1 76 76 HIS CA C 13 54.691 0.05 . 1 . . . . 92 HIS CA . 18666 1 294 . 1 1 76 76 HIS CB C 13 30.745 0.05 . 1 . . . . 92 HIS CB . 18666 1 295 . 1 1 76 76 HIS N N 15 115.668 0.05 . 1 . . . . 92 HIS N . 18666 1 296 . 1 1 77 77 PHE H H 1 7.647 0.05 . 1 . . . . 93 PHE H . 18666 1 297 . 1 1 77 77 PHE C C 13 173.219 0.05 . 1 . . . . 93 PHE C . 18666 1 298 . 1 1 77 77 PHE CA C 13 55.599 0.05 . 1 . . . . 93 PHE CA . 18666 1 299 . 1 1 77 77 PHE CB C 13 37.341 0.05 . 1 . . . . 93 PHE CB . 18666 1 300 . 1 1 77 77 PHE N N 15 124.726 0.05 . 1 . . . . 93 PHE N . 18666 1 301 . 1 1 78 78 ILE H H 1 6.906 0.05 . 1 . . . . 94 ILE H . 18666 1 302 . 1 1 78 78 ILE C C 13 176.459 0.05 . 1 . . . . 94 ILE C . 18666 1 303 . 1 1 78 78 ILE CA C 13 56.436 0.05 . 1 . . . . 94 ILE CA . 18666 1 304 . 1 1 78 78 ILE CB C 13 34.722 0.05 . 1 . . . . 94 ILE CB . 18666 1 305 . 1 1 78 78 ILE N N 15 118.210 0.05 . 1 . . . . 94 ILE N . 18666 1 306 . 1 1 79 79 ASP H H 1 8.902 0.05 . 1 . . . . 95 ASP H . 18666 1 307 . 1 1 79 79 ASP C C 13 172.920 0.05 . 1 . . . . 95 ASP C . 18666 1 308 . 1 1 79 79 ASP CA C 13 50.777 0.05 . 1 . . . . 95 ASP CA . 18666 1 309 . 1 1 79 79 ASP CB C 13 45.771 0.05 . 1 . . . . 95 ASP CB . 18666 1 310 . 1 1 79 79 ASP N N 15 129.437 0.05 . 1 . . . . 95 ASP N . 18666 1 311 . 1 1 80 80 VAL H H 1 7.558 0.05 . 1 . . . . 96 VAL H . 18666 1 312 . 1 1 80 80 VAL C C 13 176.706 0.05 . 1 . . . . 96 VAL C . 18666 1 313 . 1 1 80 80 VAL CA C 13 59.636 0.05 . 1 . . . . 96 VAL CA . 18666 1 314 . 1 1 80 80 VAL CB C 13 33.331 0.05 . 1 . . . . 96 VAL CB . 18666 1 315 . 1 1 80 80 VAL N N 15 122.167 0.05 . 1 . . . . 96 VAL N . 18666 1 316 . 1 1 81 81 GLY H H 1 8.089 0.05 . 1 . . . . 97 GLY H . 18666 1 317 . 1 1 81 81 GLY C C 13 171.533 0.05 . 1 . . . . 97 GLY C . 18666 1 318 . 1 1 81 81 GLY CA C 13 43.130 0.05 . 1 . . . . 97 GLY CA . 18666 1 319 . 1 1 81 81 GLY N N 15 117.288 0.05 . 1 . . . . 97 GLY N . 18666 1 320 . 1 1 82 82 ALA H H 1 8.640 0.05 . 1 . . . . 98 ALA H . 18666 1 321 . 1 1 82 82 ALA C C 13 177.591 0.05 . 1 . . . . 98 ALA C . 18666 1 322 . 1 1 82 82 ALA CA C 13 53.183 0.05 . 1 . . . . 98 ALA CA . 18666 1 323 . 1 1 82 82 ALA CB C 13 17.234 0.05 . 1 . . . . 98 ALA CB . 18666 1 324 . 1 1 82 82 ALA N N 15 119.942 0.05 . 1 . . . . 98 ALA N . 18666 1 325 . 1 1 83 83 GLY H H 1 8.390 0.05 . 1 . . . . 99 GLY H . 18666 1 326 . 1 1 83 83 GLY C C 13 172.407 0.05 . 1 . . . . 99 GLY C . 18666 1 327 . 1 1 83 83 GLY CA C 13 45.645 0.05 . 1 . . . . 99 GLY CA . 18666 1 328 . 1 1 83 83 GLY N N 15 113.138 0.05 . 1 . . . . 99 GLY N . 18666 1 329 . 1 1 84 84 VAL H H 1 7.690 0.05 . 1 . . . . 100 VAL H . 18666 1 330 . 1 1 84 84 VAL C C 13 177.627 0.05 . 1 . . . . 100 VAL C . 18666 1 331 . 1 1 84 84 VAL CA C 13 62.244 0.05 . 1 . . . . 100 VAL CA . 18666 1 332 . 1 1 84 84 VAL CB C 13 30.436 0.05 . 1 . . . . 100 VAL CB . 18666 1 333 . 1 1 84 84 VAL N N 15 123.346 0.05 . 1 . . . . 100 VAL N . 18666 1 334 . 1 1 86 86 ASP H H 1 7.120 0.05 . 1 . . . . 102 ASP H . 18666 1 335 . 1 1 86 86 ASP C C 13 178.279 0.05 . 1 . . . . 102 ASP C . 18666 1 336 . 1 1 86 86 ASP CA C 13 55.253 0.05 . 1 . . . . 102 ASP CA . 18666 1 337 . 1 1 86 86 ASP CB C 13 43.787 0.05 . 1 . . . . 102 ASP CB . 18666 1 338 . 1 1 86 86 ASP N N 15 125.939 0.05 . 1 . . . . 102 ASP N . 18666 1 339 . 1 1 87 87 GLU H H 1 10.300 0.05 . 1 . . . . 103 GLU H . 18666 1 340 . 1 1 87 87 GLU C C 13 176.881 0.05 . 1 . . . . 103 GLU C . 18666 1 341 . 1 1 87 87 GLU CA C 13 59.019 0.05 . 1 . . . . 103 GLU CA . 18666 1 342 . 1 1 87 87 GLU CB C 13 29.479 0.05 . 1 . . . . 103 GLU CB . 18666 1 343 . 1 1 87 87 GLU N N 15 124.392 0.05 . 1 . . . . 103 GLU N . 18666 1 344 . 1 1 88 88 ASP H H 1 7.634 0.05 . 1 . . . . 104 ASP H . 18666 1 345 . 1 1 88 88 ASP C C 13 175.610 0.05 . 1 . . . . 104 ASP C . 18666 1 346 . 1 1 88 88 ASP CA C 13 51.890 0.05 . 1 . . . . 104 ASP CA . 18666 1 347 . 1 1 88 88 ASP CB C 13 39.055 0.05 . 1 . . . . 104 ASP CB . 18666 1 348 . 1 1 88 88 ASP N N 15 114.317 0.05 . 1 . . . . 104 ASP N . 18666 1 349 . 1 1 89 89 TYR H H 1 7.807 0.05 . 1 . . . . 105 TYR H . 18666 1 350 . 1 1 89 89 TYR C C 13 177.768 0.05 . 1 . . . . 105 TYR C . 18666 1 351 . 1 1 89 89 TYR CA C 13 58.683 0.05 . 1 . . . . 105 TYR CA . 18666 1 352 . 1 1 89 89 TYR CB C 13 37.927 0.05 . 1 . . . . 105 TYR CB . 18666 1 353 . 1 1 89 89 TYR N N 15 123.674 0.05 . 1 . . . . 105 TYR N . 18666 1 354 . 1 1 90 90 ARG H H 1 8.382 0.05 . 1 . . . . 106 ARG H . 18666 1 355 . 1 1 90 90 ARG C C 13 175.375 0.05 . 1 . . . . 106 ARG C . 18666 1 356 . 1 1 90 90 ARG CA C 13 52.165 0.05 . 1 . . . . 106 ARG CA . 18666 1 357 . 1 1 90 90 ARG CB C 13 28.833 0.05 . 1 . . . . 106 ARG CB . 18666 1 358 . 1 1 90 90 ARG N N 15 129.935 0.05 . 1 . . . . 106 ARG N . 18666 1 359 . 1 1 92 92 ASN H H 1 7.923 0.05 . 1 . . . . 108 ASN H . 18666 1 360 . 1 1 92 92 ASN C C 13 178.658 0.05 . 1 . . . . 108 ASN C . 18666 1 361 . 1 1 92 92 ASN CA C 13 52.014 0.05 . 1 . . . . 108 ASN CA . 18666 1 362 . 1 1 92 92 ASN CB C 13 37.852 0.05 . 1 . . . . 108 ASN CB . 18666 1 363 . 1 1 92 92 ASN N N 15 118.471 0.05 . 1 . . . . 108 ASN N . 18666 1 364 . 1 1 93 93 VAL H H 1 8.849 0.05 . 1 . . . . 109 VAL H . 18666 1 365 . 1 1 93 93 VAL C C 13 174.373 0.05 . 1 . . . . 109 VAL C . 18666 1 366 . 1 1 93 93 VAL CA C 13 65.103 0.05 . 1 . . . . 109 VAL CA . 18666 1 367 . 1 1 93 93 VAL CB C 13 29.169 0.05 . 1 . . . . 109 VAL CB . 18666 1 368 . 1 1 93 93 VAL N N 15 136.583 0.05 . 1 . . . . 109 VAL N . 18666 1 369 . 1 1 94 94 GLY H H 1 8.266 0.05 . 1 . . . . 110 GLY H . 18666 1 370 . 1 1 94 94 GLY C C 13 171.841 0.05 . 1 . . . . 110 GLY C . 18666 1 371 . 1 1 94 94 GLY CA C 13 42.604 0.05 . 1 . . . . 110 GLY CA . 18666 1 372 . 1 1 94 94 GLY N N 15 121.664 0.05 . 1 . . . . 110 GLY N . 18666 1 373 . 1 1 95 95 VAL H H 1 8.934 0.05 . 1 . . . . 111 VAL H . 18666 1 374 . 1 1 95 95 VAL C C 13 174.557 0.05 . 1 . . . . 111 VAL C . 18666 1 375 . 1 1 95 95 VAL CA C 13 59.624 0.05 . 1 . . . . 111 VAL CA . 18666 1 376 . 1 1 95 95 VAL CB C 13 32.048 0.05 . 1 . . . . 111 VAL CB . 18666 1 377 . 1 1 95 95 VAL N N 15 127.147 0.05 . 1 . . . . 111 VAL N . 18666 1 378 . 1 1 96 96 VAL H H 1 9.720 0.05 . 1 . . . . 112 VAL H . 18666 1 379 . 1 1 96 96 VAL C C 13 173.558 0.05 . 1 . . . . 112 VAL C . 18666 1 380 . 1 1 96 96 VAL CA C 13 60.798 0.05 . 1 . . . . 112 VAL CA . 18666 1 381 . 1 1 96 96 VAL CB C 13 28.348 0.05 . 1 . . . . 112 VAL CB . 18666 1 382 . 1 1 96 96 VAL N N 15 132.990 0.05 . 1 . . . . 112 VAL N . 18666 1 383 . 1 1 97 97 LEU H H 1 8.314 0.05 . 1 . . . . 113 LEU H . 18666 1 384 . 1 1 97 97 LEU C C 13 175.146 0.05 . 1 . . . . 113 LEU C . 18666 1 385 . 1 1 97 97 LEU CA C 13 52.352 0.05 . 1 . . . . 113 LEU CA . 18666 1 386 . 1 1 97 97 LEU CB C 13 43.562 0.05 . 1 . . . . 113 LEU CB . 18666 1 387 . 1 1 97 97 LEU N N 15 130.438 0.05 . 1 . . . . 113 LEU N . 18666 1 388 . 1 1 98 98 PHE H H 1 8.380 0.05 . 1 . . . . 114 PHE H . 18666 1 389 . 1 1 98 98 PHE C C 13 174.109 0.05 . 1 . . . . 114 PHE C . 18666 1 390 . 1 1 98 98 PHE CA C 13 50.632 0.05 . 1 . . . . 114 PHE CA . 18666 1 391 . 1 1 98 98 PHE CB C 13 39.105 0.05 . 1 . . . . 114 PHE CB . 18666 1 392 . 1 1 98 98 PHE N N 15 122.154 0.05 . 1 . . . . 114 PHE N . 18666 1 393 . 1 1 99 99 ASN H H 1 8.193 0.05 . 1 . . . . 115 ASN H . 18666 1 394 . 1 1 99 99 ASN C C 13 174.520 0.05 . 1 . . . . 115 ASN C . 18666 1 395 . 1 1 99 99 ASN CA C 13 50.211 0.05 . 1 . . . . 115 ASN CA . 18666 1 396 . 1 1 99 99 ASN CB C 13 37.667 0.05 . 1 . . . . 115 ASN CB . 18666 1 397 . 1 1 99 99 ASN N N 15 120.697 0.05 . 1 . . . . 115 ASN N . 18666 1 398 . 1 1 100 100 PHE H H 1 7.218 0.05 . 1 . . . . 116 PHE H . 18666 1 399 . 1 1 100 100 PHE C C 13 174.684 0.05 . 1 . . . . 116 PHE C . 18666 1 400 . 1 1 100 100 PHE CA C 13 56.065 0.05 . 1 . . . . 116 PHE CA . 18666 1 401 . 1 1 100 100 PHE CB C 13 35.683 0.05 . 1 . . . . 116 PHE CB . 18666 1 402 . 1 1 100 100 PHE N N 15 124.476 0.05 . 1 . . . . 116 PHE N . 18666 1 403 . 1 1 101 101 GLY H H 1 7.546 0.05 . 1 . . . . 117 GLY H . 18666 1 404 . 1 1 101 101 GLY C C 13 172.056 0.05 . 1 . . . . 117 GLY C . 18666 1 405 . 1 1 101 101 GLY CA C 13 43.486 0.05 . 1 . . . . 117 GLY CA . 18666 1 406 . 1 1 101 101 GLY N N 15 106.152 0.05 . 1 . . . . 117 GLY N . 18666 1 407 . 1 1 102 102 LYS H H 1 7.702 0.05 . 1 . . . . 118 LYS H . 18666 1 408 . 1 1 102 102 LYS C C 13 176.439 0.05 . 1 . . . . 118 LYS C . 18666 1 409 . 1 1 102 102 LYS CA C 13 55.567 0.05 . 1 . . . . 118 LYS CA . 18666 1 410 . 1 1 102 102 LYS CB C 13 31.927 0.05 . 1 . . . . 118 LYS CB . 18666 1 411 . 1 1 102 102 LYS N N 15 115.508 0.05 . 1 . . . . 118 LYS N . 18666 1 412 . 1 1 103 103 GLU H H 1 7.514 0.05 . 1 . . . . 119 GLU H . 18666 1 413 . 1 1 103 103 GLU C C 13 175.461 0.05 . 1 . . . . 119 GLU C . 18666 1 414 . 1 1 103 103 GLU CA C 13 53.000 0.05 . 1 . . . . 119 GLU CA . 18666 1 415 . 1 1 103 103 GLU CB C 13 31.565 0.05 . 1 . . . . 119 GLU CB . 18666 1 416 . 1 1 103 103 GLU N N 15 119.611 0.05 . 1 . . . . 119 GLU N . 18666 1 417 . 1 1 104 104 LYS H H 1 8.350 0.05 . 1 . . . . 120 LYS H . 18666 1 418 . 1 1 104 104 LYS C C 13 173.946 0.05 . 1 . . . . 120 LYS C . 18666 1 419 . 1 1 104 104 LYS CA C 13 55.546 0.05 . 1 . . . . 120 LYS CA . 18666 1 420 . 1 1 104 104 LYS CB C 13 31.565 0.05 . 1 . . . . 120 LYS CB . 18666 1 421 . 1 1 104 104 LYS N N 15 121.650 0.05 . 1 . . . . 120 LYS N . 18666 1 422 . 1 1 105 105 PHE H H 1 8.505 0.05 . 1 . . . . 121 PHE H . 18666 1 423 . 1 1 105 105 PHE C C 13 173.625 0.05 . 1 . . . . 121 PHE C . 18666 1 424 . 1 1 105 105 PHE CA C 13 56.263 0.05 . 1 . . . . 121 PHE CA . 18666 1 425 . 1 1 105 105 PHE CB C 13 41.541 0.05 . 1 . . . . 121 PHE CB . 18666 1 426 . 1 1 105 105 PHE N N 15 126.924 0.05 . 1 . . . . 121 PHE N . 18666 1 427 . 1 1 106 106 GLU H H 1 7.508 0.05 . 1 . . . . 122 GLU H . 18666 1 428 . 1 1 106 106 GLU C C 13 174.335 0.05 . 1 . . . . 122 GLU C . 18666 1 429 . 1 1 106 106 GLU CA C 13 54.076 0.05 . 1 . . . . 122 GLU CA . 18666 1 430 . 1 1 106 106 GLU CB C 13 28.630 0.05 . 1 . . . . 122 GLU CB . 18666 1 431 . 1 1 106 106 GLU N N 15 128.814 0.05 . 1 . . . . 122 GLU N . 18666 1 432 . 1 1 107 107 VAL H H 1 8.788 0.05 . 1 . . . . 123 VAL H . 18666 1 433 . 1 1 107 107 VAL C C 13 175.285 0.05 . 1 . . . . 123 VAL C . 18666 1 434 . 1 1 107 107 VAL CA C 13 60.297 0.05 . 1 . . . . 123 VAL CA . 18666 1 435 . 1 1 107 107 VAL CB C 13 32.524 0.05 . 1 . . . . 123 VAL CB . 18666 1 436 . 1 1 107 107 VAL N N 15 126.785 0.05 . 1 . . . . 123 VAL N . 18666 1 437 . 1 1 108 108 LYS H H 1 8.612 0.05 . 1 . . . . 124 LYS H . 18666 1 438 . 1 1 108 108 LYS C C 13 176.702 0.05 . 1 . . . . 124 LYS C . 18666 1 439 . 1 1 108 108 LYS CA C 13 52.204 0.05 . 1 . . . . 124 LYS CA . 18666 1 440 . 1 1 108 108 LYS CB C 13 32.095 0.05 . 1 . . . . 124 LYS CB . 18666 1 441 . 1 1 108 108 LYS N N 15 131.650 0.05 . 1 . . . . 124 LYS N . 18666 1 442 . 1 1 109 109 LYS H H 1 8.042 0.05 . 1 . . . . 125 LYS H . 18666 1 443 . 1 1 109 109 LYS C C 13 177.862 0.05 . 1 . . . . 125 LYS C . 18666 1 444 . 1 1 109 109 LYS CA C 13 57.571 0.05 . 1 . . . . 125 LYS CA . 18666 1 445 . 1 1 109 109 LYS CB C 13 30.316 0.05 . 1 . . . . 125 LYS CB . 18666 1 446 . 1 1 109 109 LYS N N 15 124.686 0.05 . 1 . . . . 125 LYS N . 18666 1 447 . 1 1 110 110 GLY H H 1 8.766 0.05 . 1 . . . . 126 GLY H . 18666 1 448 . 1 1 110 110 GLY C C 13 173.871 0.05 . 1 . . . . 126 GLY C . 18666 1 449 . 1 1 110 110 GLY CA C 13 44.276 0.05 . 1 . . . . 126 GLY CA . 18666 1 450 . 1 1 110 110 GLY N N 15 117.614 0.05 . 1 . . . . 126 GLY N . 18666 1 451 . 1 1 111 111 ASP H H 1 8.241 0.05 . 1 . . . . 127 ASP H . 18666 1 452 . 1 1 111 111 ASP C C 13 176.711 0.05 . 1 . . . . 127 ASP C . 18666 1 453 . 1 1 111 111 ASP CA C 13 53.960 0.05 . 1 . . . . 127 ASP CA . 18666 1 454 . 1 1 111 111 ASP CB C 13 39.939 0.05 . 1 . . . . 127 ASP CB . 18666 1 455 . 1 1 111 111 ASP N N 15 124.038 0.05 . 1 . . . . 127 ASP N . 18666 1 456 . 1 1 112 112 ARG H H 1 8.419 0.05 . 1 . . . . 128 ARG H . 18666 1 457 . 1 1 112 112 ARG C C 13 177.603 0.05 . 1 . . . . 128 ARG C . 18666 1 458 . 1 1 112 112 ARG CA C 13 55.030 0.05 . 1 . . . . 128 ARG CA . 18666 1 459 . 1 1 112 112 ARG CB C 13 29.208 0.05 . 1 . . . . 128 ARG CB . 18666 1 460 . 1 1 112 112 ARG N N 15 124.336 0.05 . 1 . . . . 128 ARG N . 18666 1 461 . 1 1 113 113 ILE H H 1 7.558 0.05 . 1 . . . . 129 ILE H . 18666 1 462 . 1 1 113 113 ILE C C 13 173.357 0.05 . 1 . . . . 129 ILE C . 18666 1 463 . 1 1 113 113 ILE CA C 13 59.289 0.05 . 1 . . . . 129 ILE CA . 18666 1 464 . 1 1 113 113 ILE CB C 13 41.589 0.05 . 1 . . . . 129 ILE CB . 18666 1 465 . 1 1 113 113 ILE N N 15 119.027 0.05 . 1 . . . . 129 ILE N . 18666 1 466 . 1 1 114 114 ALA H H 1 7.416 0.05 . 1 . . . . 130 ALA H . 18666 1 467 . 1 1 114 114 ALA C C 13 174.113 0.05 . 1 . . . . 130 ALA C . 18666 1 468 . 1 1 114 114 ALA CA C 13 51.253 0.05 . 1 . . . . 130 ALA CA . 18666 1 469 . 1 1 114 114 ALA CB C 13 21.001 0.05 . 1 . . . . 130 ALA CB . 18666 1 470 . 1 1 114 114 ALA N N 15 118.172 0.05 . 1 . . . . 130 ALA N . 18666 1 471 . 1 1 115 115 GLN H H 1 8.803 0.05 . 1 . . . . 131 GLN H . 18666 1 472 . 1 1 115 115 GLN C C 13 171.786 0.05 . 1 . . . . 131 GLN C . 18666 1 473 . 1 1 115 115 GLN CA C 13 53.099 0.05 . 1 . . . . 131 GLN CA . 18666 1 474 . 1 1 115 115 GLN CB C 13 31.666 0.05 . 1 . . . . 131 GLN CB . 18666 1 475 . 1 1 115 115 GLN N N 15 119.790 0.05 . 1 . . . . 131 GLN N . 18666 1 476 . 1 1 116 116 LEU H H 1 9.469 0.05 . 1 . . . . 132 LEU H . 18666 1 477 . 1 1 116 116 LEU C C 13 174.923 0.05 . 1 . . . . 132 LEU C . 18666 1 478 . 1 1 116 116 LEU CA C 13 52.743 0.05 . 1 . . . . 132 LEU CA . 18666 1 479 . 1 1 116 116 LEU CB C 13 43.666 0.05 . 1 . . . . 132 LEU CB . 18666 1 480 . 1 1 116 116 LEU N N 15 127.134 0.05 . 1 . . . . 132 LEU N . 18666 1 481 . 1 1 117 117 ILE H H 1 9.106 0.05 . 1 . . . . 133 ILE H . 18666 1 482 . 1 1 117 117 ILE C C 13 175.495 0.05 . 1 . . . . 133 ILE C . 18666 1 483 . 1 1 117 117 ILE CA C 13 59.718 0.05 . 1 . . . . 133 ILE CA . 18666 1 484 . 1 1 117 117 ILE CB C 13 39.247 0.05 . 1 . . . . 133 ILE CB . 18666 1 485 . 1 1 117 117 ILE N N 15 133.215 0.05 . 1 . . . . 133 ILE N . 18666 1 486 . 1 1 118 118 CYS H H 1 8.881 0.05 . 1 . . . . 134 CYS H . 18666 1 487 . 1 1 118 118 CYS C C 13 173.183 0.05 . 1 . . . . 134 CYS C . 18666 1 488 . 1 1 118 118 CYS CA C 13 58.434 0.05 . 1 . . . . 134 CYS CA . 18666 1 489 . 1 1 118 118 CYS CB C 13 25.473 0.05 . 1 . . . . 134 CYS CB . 18666 1 490 . 1 1 118 118 CYS N N 15 129.107 0.05 . 1 . . . . 134 CYS N . 18666 1 491 . 1 1 119 119 GLU H H 1 7.343 0.05 . 1 . . . . 135 GLU H . 18666 1 492 . 1 1 119 119 GLU C C 13 176.240 0.05 . 1 . . . . 135 GLU C . 18666 1 493 . 1 1 119 119 GLU CA C 13 55.397 0.05 . 1 . . . . 135 GLU CA . 18666 1 494 . 1 1 119 119 GLU CB C 13 28.858 0.05 . 1 . . . . 135 GLU CB . 18666 1 495 . 1 1 119 119 GLU N N 15 128.446 0.05 . 1 . . . . 135 GLU N . 18666 1 496 . 1 1 120 120 ARG H H 1 7.908 0.05 . 1 . . . . 136 ARG H . 18666 1 497 . 1 1 120 120 ARG CA C 13 56.383 0.05 . 1 . . . . 136 ARG CA . 18666 1 498 . 1 1 120 120 ARG CB C 13 29.048 0.05 . 1 . . . . 136 ARG CB . 18666 1 499 . 1 1 120 120 ARG N N 15 123.479 0.05 . 1 . . . . 136 ARG N . 18666 1 500 . 1 1 121 121 ILE H H 1 7.154 0.05 . 1 . . . . 137 ILE H . 18666 1 501 . 1 1 121 121 ILE C C 13 176.274 0.05 . 1 . . . . 137 ILE C . 18666 1 502 . 1 1 121 121 ILE CA C 13 58.785 0.05 . 1 . . . . 137 ILE CA . 18666 1 503 . 1 1 121 121 ILE CB C 13 41.824 0.05 . 1 . . . . 137 ILE CB . 18666 1 504 . 1 1 121 121 ILE N N 15 115.172 0.05 . 1 . . . . 137 ILE N . 18666 1 505 . 1 1 122 122 PHE H H 1 7.331 0.05 . 1 . . . . 138 PHE H . 18666 1 506 . 1 1 122 122 PHE C C 13 174.348 0.05 . 1 . . . . 138 PHE C . 18666 1 507 . 1 1 122 122 PHE CA C 13 53.850 0.05 . 1 . . . . 138 PHE CA . 18666 1 508 . 1 1 122 122 PHE CB C 13 41.588 0.05 . 1 . . . . 138 PHE CB . 18666 1 509 . 1 1 122 122 PHE N N 15 117.789 0.05 . 1 . . . . 138 PHE N . 18666 1 510 . 1 1 123 123 TYR H H 1 8.574 0.05 . 1 . . . . 139 TYR H . 18666 1 511 . 1 1 123 123 TYR C C 13 174.184 0.05 . 1 . . . . 139 TYR C . 18666 1 512 . 1 1 123 123 TYR CA C 13 54.415 0.05 . 1 . . . . 139 TYR CA . 18666 1 513 . 1 1 123 123 TYR CB C 13 37.107 0.05 . 1 . . . . 139 TYR CB . 18666 1 514 . 1 1 123 123 TYR N N 15 120.815 0.05 . 1 . . . . 139 TYR N . 18666 1 515 . 1 1 125 125 GLU H H 1 8.260 0.05 . 1 . . . . 141 GLU H . 18666 1 516 . 1 1 125 125 GLU C C 13 174.690 0.05 . 1 . . . . 141 GLU C . 18666 1 517 . 1 1 125 125 GLU CA C 13 55.098 0.05 . 1 . . . . 141 GLU CA . 18666 1 518 . 1 1 125 125 GLU CB C 13 29.355 0.05 . 1 . . . . 141 GLU CB . 18666 1 519 . 1 1 125 125 GLU N N 15 124.360 0.05 . 1 . . . . 141 GLU N . 18666 1 520 . 1 1 126 126 ILE H H 1 8.153 0.05 . 1 . . . . 142 ILE H . 18666 1 521 . 1 1 126 126 ILE C C 13 174.640 0.05 . 1 . . . . 142 ILE C . 18666 1 522 . 1 1 126 126 ILE CA C 13 59.058 0.05 . 1 . . . . 142 ILE CA . 18666 1 523 . 1 1 126 126 ILE CB C 13 38.513 0.05 . 1 . . . . 142 ILE CB . 18666 1 524 . 1 1 126 126 ILE N N 15 126.341 0.05 . 1 . . . . 142 ILE N . 18666 1 525 . 1 1 127 127 GLU H H 1 8.252 0.05 . 1 . . . . 143 GLU H . 18666 1 526 . 1 1 127 127 GLU C C 13 173.203 0.05 . 1 . . . . 143 GLU C . 18666 1 527 . 1 1 127 127 GLU CA C 13 54.399 0.05 . 1 . . . . 143 GLU CA . 18666 1 528 . 1 1 127 127 GLU CB C 13 32.169 0.05 . 1 . . . . 143 GLU CB . 18666 1 529 . 1 1 127 127 GLU N N 15 130.431 0.05 . 1 . . . . 143 GLU N . 18666 1 530 . 1 1 128 128 GLU H H 1 8.247 0.05 . 1 . . . . 144 GLU H . 18666 1 531 . 1 1 128 128 GLU C C 13 176.086 0.05 . 1 . . . . 144 GLU C . 18666 1 532 . 1 1 128 128 GLU CA C 13 54.472 0.05 . 1 . . . . 144 GLU CA . 18666 1 533 . 1 1 128 128 GLU CB C 13 27.931 0.05 . 1 . . . . 144 GLU CB . 18666 1 534 . 1 1 128 128 GLU N N 15 130.053 0.05 . 1 . . . . 144 GLU N . 18666 1 535 . 1 1 129 129 VAL H H 1 8.330 0.05 . 1 . . . . 145 VAL H . 18666 1 536 . 1 1 129 129 VAL C C 13 175.071 0.05 . 1 . . . . 145 VAL C . 18666 1 537 . 1 1 129 129 VAL CA C 13 57.883 0.05 . 1 . . . . 145 VAL CA . 18666 1 538 . 1 1 129 129 VAL CB C 13 33.465 0.05 . 1 . . . . 145 VAL CB . 18666 1 539 . 1 1 129 129 VAL N N 15 123.304 0.05 . 1 . . . . 145 VAL N . 18666 1 540 . 1 1 130 130 GLN H H 1 8.084 0.05 . 1 . . . . 146 GLN H . 18666 1 541 . 1 1 130 130 GLN C C 13 175.811 0.05 . 1 . . . . 146 GLN C . 18666 1 542 . 1 1 130 130 GLN CA C 13 57.038 0.05 . 1 . . . . 146 GLN CA . 18666 1 543 . 1 1 130 130 GLN CB C 13 27.864 0.05 . 1 . . . . 146 GLN CB . 18666 1 544 . 1 1 130 130 GLN N N 15 121.289 0.05 . 1 . . . . 146 GLN N . 18666 1 545 . 1 1 131 131 ALA H H 1 7.051 0.05 . 1 . . . . 147 ALA H . 18666 1 546 . 1 1 131 131 ALA C C 13 175.751 0.05 . 1 . . . . 147 ALA C . 18666 1 547 . 1 1 131 131 ALA CA C 13 51.237 0.05 . 1 . . . . 147 ALA CA . 18666 1 548 . 1 1 131 131 ALA CB C 13 20.113 0.05 . 1 . . . . 147 ALA CB . 18666 1 549 . 1 1 131 131 ALA N N 15 119.294 0.05 . 1 . . . . 147 ALA N . 18666 1 550 . 1 1 132 132 LEU H H 1 7.941 0.05 . 1 . . . . 148 LEU H . 18666 1 551 . 1 1 132 132 LEU C C 13 175.778 0.05 . 1 . . . . 148 LEU C . 18666 1 552 . 1 1 132 132 LEU CA C 13 52.655 0.05 . 1 . . . . 148 LEU CA . 18666 1 553 . 1 1 132 132 LEU CB C 13 41.549 0.05 . 1 . . . . 148 LEU CB . 18666 1 554 . 1 1 132 132 LEU N N 15 122.708 0.05 . 1 . . . . 148 LEU N . 18666 1 555 . 1 1 133 133 ASP H H 1 7.942 0.05 . 1 . . . . 149 ASP H . 18666 1 556 . 1 1 133 133 ASP C C 13 175.559 0.05 . 1 . . . . 149 ASP C . 18666 1 557 . 1 1 133 133 ASP CA C 13 52.721 0.05 . 1 . . . . 149 ASP CA . 18666 1 558 . 1 1 133 133 ASP CB C 13 41.549 0.05 . 1 . . . . 149 ASP CB . 18666 1 559 . 1 1 133 133 ASP N N 15 122.538 0.05 . 1 . . . . 149 ASP N . 18666 1 560 . 1 1 134 134 ASP H H 1 8.044 0.05 . 1 . . . . 150 ASP H . 18666 1 561 . 1 1 134 134 ASP C C 13 176.414 0.05 . 1 . . . . 150 ASP C . 18666 1 562 . 1 1 134 134 ASP CA C 13 53.577 0.05 . 1 . . . . 150 ASP CA . 18666 1 563 . 1 1 134 134 ASP CB C 13 40.685 0.05 . 1 . . . . 150 ASP CB . 18666 1 564 . 1 1 134 134 ASP N N 15 122.499 0.05 . 1 . . . . 150 ASP N . 18666 1 565 . 1 1 135 135 THR H H 1 7.698 0.05 . 1 . . . . 151 THR H . 18666 1 566 . 1 1 135 135 THR C C 13 174.427 0.05 . 1 . . . . 151 THR C . 18666 1 567 . 1 1 135 135 THR CA C 13 59.753 0.05 . 1 . . . . 151 THR CA . 18666 1 568 . 1 1 135 135 THR CB C 13 70.024 0.05 . 1 . . . . 151 THR CB . 18666 1 569 . 1 1 135 135 THR N N 15 113.755 0.05 . 1 . . . . 151 THR N . 18666 1 570 . 1 1 136 136 GLU H H 1 8.196 0.05 . 1 . . . . 152 GLU H . 18666 1 571 . 1 1 136 136 GLU C C 13 177.467 0.05 . 1 . . . . 152 GLU C . 18666 1 572 . 1 1 136 136 GLU CA C 13 57.242 0.05 . 1 . . . . 152 GLU CA . 18666 1 573 . 1 1 136 136 GLU CB C 13 28.386 0.05 . 1 . . . . 152 GLU CB . 18666 1 574 . 1 1 136 136 GLU N N 15 122.896 0.05 . 1 . . . . 152 GLU N . 18666 1 575 . 1 1 137 137 ARG H H 1 7.866 0.05 . 1 . . . . 153 ARG H . 18666 1 576 . 1 1 137 137 ARG C C 13 177.554 0.05 . 1 . . . . 153 ARG C . 18666 1 577 . 1 1 137 137 ARG CA C 13 56.807 0.05 . 1 . . . . 153 ARG CA . 18666 1 578 . 1 1 137 137 ARG CB C 13 29.131 0.05 . 1 . . . . 153 ARG CB . 18666 1 579 . 1 1 137 137 ARG N N 15 123.455 0.05 . 1 . . . . 153 ARG N . 18666 1 580 . 1 1 138 138 GLY H H 1 8.028 0.05 . 1 . . . . 154 GLY H . 18666 1 581 . 1 1 138 138 GLY C C 13 174.461 0.05 . 1 . . . . 154 GLY C . 18666 1 582 . 1 1 138 138 GLY CA C 13 45.111 0.05 . 1 . . . . 154 GLY CA . 18666 1 583 . 1 1 138 138 GLY N N 15 112.267 0.05 . 1 . . . . 154 GLY N . 18666 1 stop_ save_