data_26541 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26541 _Entry.Title ; Backbone Chemical Shift Assignment of the FimH lectin domain from Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-03-13 _Entry.Accession_date 2015-03-13 _Entry.Last_release_date 2015-05-11 _Entry.Original_release_date 2015-05-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone resonance assignment of the FimH lectin domain from Escherichia coli K12 obtained from solution NMR experiments' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Brigitte Fiege . . . . 26541 2 Beat Ernst . . . . 26541 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 26541 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Beat Ernst group' . 26541 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26541 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 510 26541 '15N chemical shifts' 173 26541 '1H chemical shifts' 191 26541 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 . . 2016-07-13 2015-03-13 update BMRB 'update entry citation' 26541 1 . . 2015-05-11 2015-03-13 original author 'original release' 26541 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4X50 'Crystal structure of FimH in complex with biphenyl alpha-D-mannopyranoside' 26541 PDB 4X5P 'Crystal structure of FimH in complex with a benzoyl-amidophenyl alpha-D-mannopyranoside' 26541 PDB 4X5Q 'Crystal structure of FimH in complex with 5-nitro-indolinylphenyl alpha-D-mannopyranoside' 26541 PDB 4X5R 'Crystal structure of FimH in complex with a squaryl-phenyl alpha-D-mannopyranoside derivative' 26541 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26541 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25940742 _Citation.Full_citation . _Citation.Title ; he Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 8 _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 1235 _Citation.Page_last 1246 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brigitte Fiege . . . . 26541 1 2 Said Rabbani . . . . 26541 1 3 Roland Preston . C. . . 26541 1 4 Roman Jakob . P. . . 26541 1 5 Pascal Zihlmann . . . . 26541 1 6 Oliver Schwardt . . . . 26541 1 7 Xiaohua Jiang . . . . 26541 1 8 Timm Maier . . . . 26541 1 9 Beat Ernst . . . . 26541 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FimH 26541 1 ITC 26541 1 'NMR spectroscopy' 26541 1 'X-ray diffraction' 26541 1 'urinary tract infections' 26541 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26541 _Assembly.ID 1 _Assembly.Name FimH-CRD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 18643.8386 _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 FimH-CRD 1 $FimH-CRD A . yes native no no . . . 26541 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 FimH-CRD 1 CYS 3 3 SG . 1 FimH-CRD 1 CYS 44 44 SG 1 FimH-CRD 3 CYS SG 1 FimH-CRD 44 CYS SG 26541 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FimH-CRD _Entity.Sf_category entity _Entity.Sf_framecode FimH-CRD _Entity.Entry_ID 26541 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FimH-CRD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDYPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPTGL VPRGSLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'carbohydrate recognition domain of FimH' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18643.8386 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 UniProt A2IC68_ECOLX . A2IC68_ECOLX . . . . . . . . . . . . . . 26541 1 2 yes PDB 4BUQ . 'Crystal structure of wild type FimH lectin domain in complex with heptyl alpha-D-mannopyrannoside' . . . . . . . . . . . . . . 26541 1 3 yes PDB 4CST . "Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile" . . . . . . . . . . . . . . 26541 1 4 yes PDB 1UWF . '1.7 A RESOLUTION STRUCTURE OF THE RECEPTOR BINDING DOMAIN OF THE FIMH ADHESIN FROM UROPATHOGENIC E. COLI' . . . . . . . . . . . . . . 26541 1 5 yes PDB 1TR7 . 'FimH adhesin receptor binding domain from uropathogenic E. coli' . . . . . . . . . . . . . . 26541 1 6 yes PDB 3MCY . 'Crystal structure of FimH lectin domain bound to biphenyl mannoside meta-methyl ester' . . . . . . . . . . . . . . 26541 1 7 yes PDB 4CSS . 'Crystal structure of FimH in complex with a sulfonamide biphenyl alpha D-mannoside' . . . . . . . . . . . . . . 26541 1 8 yes PDB 4AV5 . 'Structure of a triclinic crystal of the FimH lectin domain in complex with a propynyl biphenyl alpha-D-mannoside' . . . . . . . . . . . . . . 26541 1 9 yes PDB 4AV4 . 'FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to a propynyl pyridine' . . . . . . . . . . . . . . 26541 1 10 yes PDB 2VCO . 'Crystal structure of the fimbrial adhesin FimH in complex with its high-mannose epitope' . . . . . . . . . . . . . . 26541 1 11 yes PDB 1KLF . 'FIMH ADHESIN-FIMC CHAPERONE COMPLEX WITH D-MANNOSE' . . . . . . . . . . . . . . 26541 1 12 yes PDB 4AUU . 'Crystal structure of apo FimH lectin domain at 1.5 A resolution' . . . . . . . . . . . . . . 26541 1 13 yes PDB 1QUN . 'X-RAY STRUCTURE OF THE FIMC-FIMH CHAPERONE ADHESIN COMPLEX FROM UROPATHOGENIC E.COLI' . . . . . . . . . . . . . . 26541 1 14 yes PDB 4CA4 . 'Crystal structure of FimH lectin domain with the Tyr48Ala mutation, in complex with heptyl alpha-D-mannopyrannoside' . . . . . . . . . . . . . . 26541 1 15 yes PDB 4LOV . 'Crystal structure of FimH in complex with Heptylmannoside' . . . . . . . . . . . . . . 26541 1 16 yes PDB 3ZPD . 'Solution structure of the FimH adhesin carbohydrate-binding domain' . . . . . . . . . . . . . . 26541 1 17 yes BMRB 19066 . 'Solution structure of the FimH adhesin carbohydrate-binding domain' . . . . . . . . . . . . . . 26541 1 18 yes GB CAM92099.1 . 'Type 1 fimbrial adhesin FimH [Escherichia coli]' . . . . . . . . . . . . . . 26541 1 19 yes PDB 4X50 . 'Crystal structure of FimH in complex with biphenyl alpha-D-mannopyranoside' . . . . . . . . . . . . . . 26541 1 20 yes PDB 4X5Q . 'Crystal structure of FimH in complex with 5-nitro-indolinylphenyl alpha-D-mannopyranoside' . . . . . . . . . . . . . . 26541 1 21 yes PDB 4X5R . 'Crystal structure of FimH in complex with a squaryl-phenyl alpha-D-mannopyranoside derivative' . . . . . . . . . . . . . . 26541 1 22 yes PDB 4X5P . 'Crystal structure of FimH in complex with a benzoyl-amidophenyl alpha-D-mannopyranoside' . . . . . . . . . . . . . . 26541 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'mannose-specific lectin on the tip of bacterial type 1 pili' 26541 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PHE . 26541 1 2 2 ALA . 26541 1 3 3 CYS . 26541 1 4 4 LYS . 26541 1 5 5 THR . 26541 1 6 6 ALA . 26541 1 7 7 ASN . 26541 1 8 8 GLY . 26541 1 9 9 THR . 26541 1 10 10 ALA . 26541 1 11 11 ILE . 26541 1 12 12 PRO . 26541 1 13 13 ILE . 26541 1 14 14 GLY . 26541 1 15 15 GLY . 26541 1 16 16 GLY . 26541 1 17 17 SER . 26541 1 18 18 ALA . 26541 1 19 19 ASN . 26541 1 20 20 VAL . 26541 1 21 21 TYR . 26541 1 22 22 VAL . 26541 1 23 23 ASN . 26541 1 24 24 LEU . 26541 1 25 25 ALA . 26541 1 26 26 PRO . 26541 1 27 27 VAL . 26541 1 28 28 VAL . 26541 1 29 29 ASN . 26541 1 30 30 VAL . 26541 1 31 31 GLY . 26541 1 32 32 GLN . 26541 1 33 33 ASN . 26541 1 34 34 LEU . 26541 1 35 35 VAL . 26541 1 36 36 VAL . 26541 1 37 37 ASP . 26541 1 38 38 LEU . 26541 1 39 39 SER . 26541 1 40 40 THR . 26541 1 41 41 GLN . 26541 1 42 42 ILE . 26541 1 43 43 PHE . 26541 1 44 44 CYS . 26541 1 45 45 HIS . 26541 1 46 46 ASN . 26541 1 47 47 ASP . 26541 1 48 48 TYR . 26541 1 49 49 PRO . 26541 1 50 50 GLU . 26541 1 51 51 THR . 26541 1 52 52 ILE . 26541 1 53 53 THR . 26541 1 54 54 ASP . 26541 1 55 55 TYR . 26541 1 56 56 VAL . 26541 1 57 57 THR . 26541 1 58 58 LEU . 26541 1 59 59 GLN . 26541 1 60 60 ARG . 26541 1 61 61 GLY . 26541 1 62 62 SER . 26541 1 63 63 ALA . 26541 1 64 64 TYR . 26541 1 65 65 GLY . 26541 1 66 66 GLY . 26541 1 67 67 VAL . 26541 1 68 68 LEU . 26541 1 69 69 SER . 26541 1 70 70 ASN . 26541 1 71 71 PHE . 26541 1 72 72 SER . 26541 1 73 73 GLY . 26541 1 74 74 THR . 26541 1 75 75 VAL . 26541 1 76 76 LYS . 26541 1 77 77 TYR . 26541 1 78 78 SER . 26541 1 79 79 GLY . 26541 1 80 80 SER . 26541 1 81 81 SER . 26541 1 82 82 TYR . 26541 1 83 83 PRO . 26541 1 84 84 PHE . 26541 1 85 85 PRO . 26541 1 86 86 THR . 26541 1 87 87 THR . 26541 1 88 88 SER . 26541 1 89 89 GLU . 26541 1 90 90 THR . 26541 1 91 91 PRO . 26541 1 92 92 ARG . 26541 1 93 93 VAL . 26541 1 94 94 VAL . 26541 1 95 95 TYR . 26541 1 96 96 ASN . 26541 1 97 97 SER . 26541 1 98 98 ARG . 26541 1 99 99 THR . 26541 1 100 100 ASP . 26541 1 101 101 LYS . 26541 1 102 102 PRO . 26541 1 103 103 TRP . 26541 1 104 104 PRO . 26541 1 105 105 VAL . 26541 1 106 106 ALA . 26541 1 107 107 LEU . 26541 1 108 108 TYR . 26541 1 109 109 LEU . 26541 1 110 110 THR . 26541 1 111 111 PRO . 26541 1 112 112 VAL . 26541 1 113 113 SER . 26541 1 114 114 SER . 26541 1 115 115 ALA . 26541 1 116 116 GLY . 26541 1 117 117 GLY . 26541 1 118 118 VAL . 26541 1 119 119 ALA . 26541 1 120 120 ILE . 26541 1 121 121 LYS . 26541 1 122 122 ALA . 26541 1 123 123 GLY . 26541 1 124 124 SER . 26541 1 125 125 LEU . 26541 1 126 126 ILE . 26541 1 127 127 ALA . 26541 1 128 128 VAL . 26541 1 129 129 LEU . 26541 1 130 130 ILE . 26541 1 131 131 LEU . 26541 1 132 132 ARG . 26541 1 133 133 GLN . 26541 1 134 134 THR . 26541 1 135 135 ASN . 26541 1 136 136 ASN . 26541 1 137 137 TYR . 26541 1 138 138 ASN . 26541 1 139 139 SER . 26541 1 140 140 ASP . 26541 1 141 141 ASP . 26541 1 142 142 PHE . 26541 1 143 143 GLN . 26541 1 144 144 PHE . 26541 1 145 145 VAL . 26541 1 146 146 TRP . 26541 1 147 147 ASN . 26541 1 148 148 ILE . 26541 1 149 149 TYR . 26541 1 150 150 ALA . 26541 1 151 151 ASN . 26541 1 152 152 ASN . 26541 1 153 153 ASP . 26541 1 154 154 VAL . 26541 1 155 155 VAL . 26541 1 156 156 VAL . 26541 1 157 157 PRO . 26541 1 158 158 THR . 26541 1 159 159 GLY . 26541 1 160 160 LEU . 26541 1 161 161 VAL . 26541 1 162 162 PRO . 26541 1 163 163 ARG . 26541 1 164 164 GLY . 26541 1 165 165 SER . 26541 1 166 166 LEU . 26541 1 167 167 GLU . 26541 1 168 168 HIS . 26541 1 169 169 HIS . 26541 1 170 170 HIS . 26541 1 171 171 HIS . 26541 1 172 172 HIS . 26541 1 173 173 HIS . 26541 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 . PHE 1 1 26541 1 . ALA 2 2 26541 1 . CYS 3 3 26541 1 . LYS 4 4 26541 1 . THR 5 5 26541 1 . ALA 6 6 26541 1 . ASN 7 7 26541 1 . GLY 8 8 26541 1 . THR 9 9 26541 1 . ALA 10 10 26541 1 . ILE 11 11 26541 1 . PRO 12 12 26541 1 . ILE 13 13 26541 1 . GLY 14 14 26541 1 . GLY 15 15 26541 1 . GLY 16 16 26541 1 . SER 17 17 26541 1 . ALA 18 18 26541 1 . ASN 19 19 26541 1 . VAL 20 20 26541 1 . TYR 21 21 26541 1 . VAL 22 22 26541 1 . ASN 23 23 26541 1 . LEU 24 24 26541 1 . ALA 25 25 26541 1 . PRO 26 26 26541 1 . VAL 27 27 26541 1 . VAL 28 28 26541 1 . ASN 29 29 26541 1 . VAL 30 30 26541 1 . GLY 31 31 26541 1 . GLN 32 32 26541 1 . ASN 33 33 26541 1 . LEU 34 34 26541 1 . VAL 35 35 26541 1 . VAL 36 36 26541 1 . ASP 37 37 26541 1 . LEU 38 38 26541 1 . SER 39 39 26541 1 . THR 40 40 26541 1 . GLN 41 41 26541 1 . ILE 42 42 26541 1 . PHE 43 43 26541 1 . CYS 44 44 26541 1 . HIS 45 45 26541 1 . ASN 46 46 26541 1 . ASP 47 47 26541 1 . TYR 48 48 26541 1 . PRO 49 49 26541 1 . GLU 50 50 26541 1 . THR 51 51 26541 1 . ILE 52 52 26541 1 . THR 53 53 26541 1 . ASP 54 54 26541 1 . TYR 55 55 26541 1 . VAL 56 56 26541 1 . THR 57 57 26541 1 . LEU 58 58 26541 1 . GLN 59 59 26541 1 . ARG 60 60 26541 1 . GLY 61 61 26541 1 . SER 62 62 26541 1 . ALA 63 63 26541 1 . TYR 64 64 26541 1 . GLY 65 65 26541 1 . GLY 66 66 26541 1 . VAL 67 67 26541 1 . LEU 68 68 26541 1 . SER 69 69 26541 1 . ASN 70 70 26541 1 . PHE 71 71 26541 1 . SER 72 72 26541 1 . GLY 73 73 26541 1 . THR 74 74 26541 1 . VAL 75 75 26541 1 . LYS 76 76 26541 1 . TYR 77 77 26541 1 . SER 78 78 26541 1 . GLY 79 79 26541 1 . SER 80 80 26541 1 . SER 81 81 26541 1 . TYR 82 82 26541 1 . PRO 83 83 26541 1 . PHE 84 84 26541 1 . PRO 85 85 26541 1 . THR 86 86 26541 1 . THR 87 87 26541 1 . SER 88 88 26541 1 . GLU 89 89 26541 1 . THR 90 90 26541 1 . PRO 91 91 26541 1 . ARG 92 92 26541 1 . VAL 93 93 26541 1 . VAL 94 94 26541 1 . TYR 95 95 26541 1 . ASN 96 96 26541 1 . SER 97 97 26541 1 . ARG 98 98 26541 1 . THR 99 99 26541 1 . ASP 100 100 26541 1 . LYS 101 101 26541 1 . PRO 102 102 26541 1 . TRP 103 103 26541 1 . PRO 104 104 26541 1 . VAL 105 105 26541 1 . ALA 106 106 26541 1 . LEU 107 107 26541 1 . TYR 108 108 26541 1 . LEU 109 109 26541 1 . THR 110 110 26541 1 . PRO 111 111 26541 1 . VAL 112 112 26541 1 . SER 113 113 26541 1 . SER 114 114 26541 1 . ALA 115 115 26541 1 . GLY 116 116 26541 1 . GLY 117 117 26541 1 . VAL 118 118 26541 1 . ALA 119 119 26541 1 . ILE 120 120 26541 1 . LYS 121 121 26541 1 . ALA 122 122 26541 1 . GLY 123 123 26541 1 . SER 124 124 26541 1 . LEU 125 125 26541 1 . ILE 126 126 26541 1 . ALA 127 127 26541 1 . VAL 128 128 26541 1 . LEU 129 129 26541 1 . ILE 130 130 26541 1 . LEU 131 131 26541 1 . ARG 132 132 26541 1 . GLN 133 133 26541 1 . THR 134 134 26541 1 . ASN 135 135 26541 1 . ASN 136 136 26541 1 . TYR 137 137 26541 1 . ASN 138 138 26541 1 . SER 139 139 26541 1 . ASP 140 140 26541 1 . ASP 141 141 26541 1 . PHE 142 142 26541 1 . GLN 143 143 26541 1 . PHE 144 144 26541 1 . VAL 145 145 26541 1 . TRP 146 146 26541 1 . ASN 147 147 26541 1 . ILE 148 148 26541 1 . TYR 149 149 26541 1 . ALA 150 150 26541 1 . ASN 151 151 26541 1 . ASN 152 152 26541 1 . ASP 153 153 26541 1 . VAL 154 154 26541 1 . VAL 155 155 26541 1 . VAL 156 156 26541 1 . PRO 157 157 26541 1 . THR 158 158 26541 1 . GLY 159 159 26541 1 . LEU 160 160 26541 1 . VAL 161 161 26541 1 . PRO 162 162 26541 1 . ARG 163 163 26541 1 . GLY 164 164 26541 1 . SER 165 165 26541 1 . LEU 166 166 26541 1 . GLU 167 167 26541 1 . HIS 168 168 26541 1 . HIS 169 169 26541 1 . HIS 170 170 26541 1 . HIS 171 171 26541 1 . HIS 172 172 26541 1 . HIS 173 173 26541 1 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 26541 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FimH-CRD . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . fimH . 26541 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 26541 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FimH-CRD . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli HM125 . . . . . pDsbA3 . . . 26541 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26541 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM FimH-CRD, 25 mM sodium phosphate buffer pH 6.8' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 FimH-CRD '[U-100% 13C; U-100% 15N]' . . 1 $FimH-CRD . . 0.6 . . mM . . . . 26541 1 2 'sodium phosphate' 'natural abundance' . . . . . . 25.0 . . mM . . . . 26541 1 3 TSP-d4 'natural abundance' . . . . . . 0.1 . . mM . . . . 26541 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26541 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26541 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 26541 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'NMR buffering condition' 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' 0.025 . M 26541 1 pH 6.800 . pH 26541 1 pressure 1.000 . atm 26541 1 temperature 298.000 . K 26541 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26541 _Software.ID 1 _Software.Name CcpNmr_Analysis _Software.Version 2.3 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 26541 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26541 1 stop_ save_ save_Sparta _Software.Sf_category software _Software.Sf_framecode Sparta _Software.Entry_ID 26541 _Software.ID 2 _Software.Name Sparta _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang Shen, Ad Bax' 'National Institutes of Health, Bethesda, USA' http://spin.niddk.nih.gov/bax/software/SPARTA/ 26541 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 26541 2 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 26541 _Software.ID 3 _Software.Name Topspin _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker 'Bruker BioSpin, Faellanden, Switzerland' . 26541 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 26541 3 processing 26541 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 26541 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 26541 _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 Bruker Avance . 700 . . . 26541 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 26541 _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 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26541 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26541 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26541 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26541 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26541 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26541 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26541 1 stop_ 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 26541 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 HDO H . . . . ppm 4.7 internal indirect 0.25144953 . . . . . 26541 1 H 1 HDO H . . . . ppm 4.7 internal direct 1 . . . . . 26541 1 N 15 HDO H . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 26541 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_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 26541 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 26541 1 2 '3D HNCA' 1 $sample_1 isotropic 26541 1 3 '3D HN(CO)CA' 1 $sample_1 isotropic 26541 1 4 '3D HN(CA)CO' 1 $sample_1 isotropic 26541 1 5 '3D HNCO' 1 $sample_1 isotropic 26541 1 6 '3D HNCACB' 1 $sample_1 isotropic 26541 1 7 '3D CBCA(CO)NH' 1 $sample_1 isotropic 26541 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 26541 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PHE C C 13 171.352 0.004 . 1 . 669 . . 1 PHE C . 26541 1 2 . 1 1 1 1 PHE CA C 13 56.088 0.016 . 1 . 860 . . 1 PHE CA . 26541 1 3 . 1 1 1 1 PHE CB C 13 37.908 0.037 . 1 . 861 . . 1 PHE CB . 26541 1 4 . 1 1 2 2 ALA H H 1 6.720 0.004 . 1 . 117 . . 2 ALA H . 26541 1 5 . 1 1 2 2 ALA C C 13 174.270 0.009 . 1 . 668 . . 2 ALA C . 26541 1 6 . 1 1 2 2 ALA CA C 13 51.456 0.016 . 1 . 460 . . 2 ALA CA . 26541 1 7 . 1 1 2 2 ALA CB C 13 22.379 0.05 . 1 . 663 . . 2 ALA CB . 26541 1 8 . 1 1 2 2 ALA N N 15 129.155 0.052 . 1 . 118 . . 2 ALA N . 26541 1 9 . 1 1 3 3 CYS H H 1 7.746 0.001 . 1 . 21 . . 3 CYS H . 26541 1 10 . 1 1 3 3 CYS C C 13 173.071 0.008 . 1 . 670 . . 3 CYS C . 26541 1 11 . 1 1 3 3 CYS CA C 13 56.064 0.024 . 1 . 373 . . 3 CYS CA . 26541 1 12 . 1 1 3 3 CYS CB C 13 51.407 0.034 . 1 . 374 . . 3 CYS CB . 26541 1 13 . 1 1 3 3 CYS N N 15 112.134 0.009 . 1 . 22 . . 3 CYS N . 26541 1 14 . 1 1 4 4 LYS H H 1 9.926 0.003 . 1 . 278 . . 4 LYS H . 26541 1 15 . 1 1 4 4 LYS C C 13 174.555 0.01 . 1 . 671 . . 4 LYS C . 26541 1 16 . 1 1 4 4 LYS CA C 13 55.032 0.015 . 1 . 598 . . 4 LYS CA . 26541 1 17 . 1 1 4 4 LYS CB C 13 36.073 0.034 . 1 . 599 . . 4 LYS CB . 26541 1 18 . 1 1 4 4 LYS N N 15 121.144 0.009 . 1 . 279 . . 4 LYS N . 26541 1 19 . 1 1 5 5 THR H H 1 8.718 0.002 . 1 . 19 . . 5 THR H . 26541 1 20 . 1 1 5 5 THR C C 13 178.496 0.004 . 1 . 672 . . 5 THR C . 26541 1 21 . 1 1 5 5 THR CA C 13 59.072 0.042 . 1 . 371 . . 5 THR CA . 26541 1 22 . 1 1 5 5 THR CB C 13 72.064 0.005 . 1 . 372 . . 5 THR CB . 26541 1 23 . 1 1 5 5 THR N N 15 109.346 0.008 . 1 . 20 . . 5 THR N . 26541 1 24 . 1 1 6 6 ALA H H 1 8.600 0.001 . 1 . 194 . . 6 ALA H . 26541 1 25 . 1 1 6 6 ALA C C 13 178.205 0.006 . 1 . 673 . . 6 ALA C . 26541 1 26 . 1 1 6 6 ALA CA C 13 54.417 0.029 . 1 . 535 . . 6 ALA CA . 26541 1 27 . 1 1 6 6 ALA CB C 13 18.808 0.015 . 1 . 536 . . 6 ALA CB . 26541 1 28 . 1 1 6 6 ALA N N 15 123.362 0.017 . 1 . 195 . . 6 ALA N . 26541 1 29 . 1 1 7 7 ASN H H 1 8.052 0.002 . 1 . 7 . . 7 ASN H . 26541 1 30 . 1 1 7 7 ASN HD21 H 1 7.758 0.002 . 2 . 123 . . 7 ASN HD21 . 26541 1 31 . 1 1 7 7 ASN HD22 H 1 7.024 0.003 . 2 . 208 . . 7 ASN HD22 . 26541 1 32 . 1 1 7 7 ASN C C 13 175.963 0.003 . 1 . 674 . . 7 ASN C . 26541 1 33 . 1 1 7 7 ASN CA C 13 52.773 0.045 . 1 . 364 . . 7 ASN CA . 26541 1 34 . 1 1 7 7 ASN CB C 13 38.521 0.069 . 1 . 365 . . 7 ASN CB . 26541 1 35 . 1 1 7 7 ASN CG C 13 177.633 0.003 . 1 . 1714 . . 7 ASN CG . 26541 1 36 . 1 1 7 7 ASN N N 15 112.741 0.017 . 1 . 8 . . 7 ASN N . 26541 1 37 . 1 1 7 7 ASN ND2 N 15 112.521 0.006 . 1 . 124 . . 7 ASN ND2 . 26541 1 38 . 1 1 8 8 GLY H H 1 8.003 0.001 . 1 . 161 . . 8 GLY H . 26541 1 39 . 1 1 8 8 GLY C C 13 174.582 0.006 . 1 . 675 . . 8 GLY C . 26541 1 40 . 1 1 8 8 GLY CA C 13 45.673 0.024 . 1 . 501 . . 8 GLY CA . 26541 1 41 . 1 1 8 8 GLY N N 15 107.654 0.008 . 1 . 162 . . 8 GLY N . 26541 1 42 . 1 1 9 9 THR H H 1 7.693 0.001 . 1 . 27 . . 9 THR H . 26541 1 43 . 1 1 9 9 THR C C 13 172.881 0.001 . 1 . 676 . . 9 THR C . 26541 1 44 . 1 1 9 9 THR CA C 13 63.372 0.05 . 1 . 658 . . 9 THR CA . 26541 1 45 . 1 1 9 9 THR CB C 13 69.297 0.058 . 1 . 660 . . 9 THR CB . 26541 1 46 . 1 1 9 9 THR N N 15 118.164 0.034 . 1 . 28 . . 9 THR N . 26541 1 47 . 1 1 10 10 ALA H H 1 8.667 0.002 . 1 . 282 . . 10 ALA H . 26541 1 48 . 1 1 10 10 ALA C C 13 177.412 0.003 . 1 . 677 . . 10 ALA C . 26541 1 49 . 1 1 10 10 ALA CA C 13 51.458 0.032 . 1 . 558 . . 10 ALA CA . 26541 1 50 . 1 1 10 10 ALA CB C 13 21.979 0.039 . 1 . 559 . . 10 ALA CB . 26541 1 51 . 1 1 10 10 ALA N N 15 127.939 0.022 . 1 . 283 . . 10 ALA N . 26541 1 52 . 1 1 11 11 ILE H H 1 8.375 0.001 . 1 . 105 . . 11 ILE H . 26541 1 53 . 1 1 11 11 ILE C C 13 173.678 . . 1 . 678 . . 11 ILE C . 26541 1 54 . 1 1 11 11 ILE CA C 13 59.204 0.01 . 1 . 444 . . 11 ILE CA . 26541 1 55 . 1 1 11 11 ILE CB C 13 40.041 . . 1 . 445 . . 11 ILE CB . 26541 1 56 . 1 1 11 11 ILE N N 15 120.571 0.011 . 1 . 106 . . 11 ILE N . 26541 1 57 . 1 1 12 12 PRO C C 13 174.159 0.006 . 1 . 680 . . 12 PRO C . 26541 1 58 . 1 1 12 12 PRO CA C 13 62.259 0.015 . 1 . 863 . . 12 PRO CA . 26541 1 59 . 1 1 12 12 PRO CB C 13 34.156 0.0 . 1 . 862 . . 12 PRO CB . 26541 1 60 . 1 1 13 13 ILE H H 1 7.689 0.001 . 1 . 316 . . 13 ILE H . 26541 1 61 . 1 1 13 13 ILE C C 13 177.981 0.01 . 1 . 679 . . 13 ILE C . 26541 1 62 . 1 1 13 13 ILE CA C 13 63.131 0.031 . 1 . 622 . . 13 ILE CA . 26541 1 63 . 1 1 13 13 ILE CB C 13 39.207 0.018 . 1 . 623 . . 13 ILE CB . 26541 1 64 . 1 1 13 13 ILE N N 15 115.570 0.022 . 1 . 317 . . 13 ILE N . 26541 1 65 . 1 1 14 14 GLY H H 1 8.182 0.002 . 1 . 95 . . 14 GLY H . 26541 1 66 . 1 1 14 14 GLY C C 13 174.778 0.006 . 1 . 681 . . 14 GLY C . 26541 1 67 . 1 1 14 14 GLY CA C 13 42.776 0.038 . 1 . 437 . . 14 GLY CA . 26541 1 68 . 1 1 14 14 GLY N N 15 116.116 0.009 . 1 . 96 . . 14 GLY N . 26541 1 69 . 1 1 15 15 GLY H H 1 7.538 0.001 . 1 . 228 . . 15 GLY H . 26541 1 70 . 1 1 15 15 GLY C C 13 172.173 0.003 . 1 . 682 . . 15 GLY C . 26541 1 71 . 1 1 15 15 GLY CA C 13 42.766 0.065 . 1 . 555 . . 15 GLY CA . 26541 1 72 . 1 1 15 15 GLY N N 15 108.654 0.027 . 1 . 229 . . 15 GLY N . 26541 1 73 . 1 1 16 16 GLY H H 1 7.476 0.003 . 1 . 155 . . 16 GLY H . 26541 1 74 . 1 1 16 16 GLY C C 13 171.187 0.003 . 1 . 683 . . 16 GLY C . 26541 1 75 . 1 1 16 16 GLY CA C 13 44.599 0.027 . 1 . 485 . . 16 GLY CA . 26541 1 76 . 1 1 16 16 GLY N N 15 103.994 0.012 . 1 . 156 . . 16 GLY N . 26541 1 77 . 1 1 17 17 SER H H 1 8.267 0.001 . 1 . 209 . . 17 SER H . 26541 1 78 . 1 1 17 17 SER C C 13 172.859 0.01 . 1 . 684 . . 17 SER C . 26541 1 79 . 1 1 17 17 SER CA C 13 56.220 0.059 . 1 . 491 . . 17 SER CA . 26541 1 80 . 1 1 17 17 SER CB C 13 66.588 0.034 . 1 . 492 . . 17 SER CB . 26541 1 81 . 1 1 17 17 SER N N 15 115.468 0.019 . 1 . 210 . . 17 SER N . 26541 1 82 . 1 1 18 18 ALA H H 1 8.460 0.002 . 1 . 497 . . 18 ALA H . 26541 1 83 . 1 1 18 18 ALA C C 13 175.041 0.007 . 1 . 685 . . 18 ALA C . 26541 1 84 . 1 1 18 18 ALA CA C 13 51.661 0.025 . 1 . 651 . . 18 ALA CA . 26541 1 85 . 1 1 18 18 ALA CB C 13 22.644 0.075 . 1 . 655 . . 18 ALA CB . 26541 1 86 . 1 1 18 18 ALA N N 15 122.070 0.035 . 1 . 498 . . 18 ALA N . 26541 1 87 . 1 1 19 19 ASN H H 1 8.614 0.001 . 1 . 67 . . 19 ASN H . 26541 1 88 . 1 1 19 19 ASN HD21 H 1 6.880 0.003 . 2 . 120 . . 19 ASN HD21 . 26541 1 89 . 1 1 19 19 ASN HD22 H 1 7.323 0.002 . 2 . 57 . . 19 ASN HD22 . 26541 1 90 . 1 1 19 19 ASN C C 13 174.467 0.001 . 1 . 686 . . 19 ASN C . 26541 1 91 . 1 1 19 19 ASN CA C 13 51.626 0.06 . 1 . 417 . . 19 ASN CA . 26541 1 92 . 1 1 19 19 ASN CB C 13 39.702 0.046 . 1 . 418 . . 19 ASN CB . 26541 1 93 . 1 1 19 19 ASN CG C 13 176.135 0.011 . 1 . 1710 . . 19 ASN CG . 26541 1 94 . 1 1 19 19 ASN N N 15 118.937 0.016 . 1 . 68 . . 19 ASN N . 26541 1 95 . 1 1 19 19 ASN ND2 N 15 112.408 0.008 . 1 . 58 . . 19 ASN ND2 . 26541 1 96 . 1 1 20 20 VAL H H 1 9.431 0.003 . 1 . 352 . . 20 VAL H . 26541 1 97 . 1 1 20 20 VAL C C 13 173.366 0.005 . 1 . 687 . . 20 VAL C . 26541 1 98 . 1 1 20 20 VAL CA C 13 61.339 0.033 . 1 . 645 . . 20 VAL CA . 26541 1 99 . 1 1 20 20 VAL CB C 13 34.537 0.095 . 1 . 646 . . 20 VAL CB . 26541 1 100 . 1 1 20 20 VAL N N 15 124.114 0.037 . 1 . 353 . . 20 VAL N . 26541 1 101 . 1 1 21 21 TYR H H 1 8.789 0.002 . 1 . 254 . . 21 TYR H . 26541 1 102 . 1 1 21 21 TYR C C 13 176.239 0.009 . 1 . 688 . . 21 TYR C . 26541 1 103 . 1 1 21 21 TYR CA C 13 57.310 0.059 . 1 . 578 . . 21 TYR CA . 26541 1 104 . 1 1 21 21 TYR CB C 13 38.546 0.035 . 1 . 579 . . 21 TYR CB . 26541 1 105 . 1 1 21 21 TYR N N 15 128.367 0.037 . 1 . 255 . . 21 TYR N . 26541 1 106 . 1 1 22 22 VAL H H 1 8.662 0.002 . 1 . 264 . . 22 VAL H . 26541 1 107 . 1 1 22 22 VAL C C 13 174.668 0.002 . 1 . 689 . . 22 VAL C . 26541 1 108 . 1 1 22 22 VAL CA C 13 58.955 0.042 . 1 . 588 . . 22 VAL CA . 26541 1 109 . 1 1 22 22 VAL CB C 13 34.127 0.03 . 1 . 589 . . 22 VAL CB . 26541 1 110 . 1 1 22 22 VAL N N 15 115.991 0.027 . 1 . 265 . . 22 VAL N . 26541 1 111 . 1 1 23 23 ASN H H 1 8.824 0.001 . 1 . 135 . . 23 ASN H . 26541 1 112 . 1 1 23 23 ASN HD21 H 1 7.022 0.005 . 2 . 93 . . 23 ASN HD21 . 26541 1 113 . 1 1 23 23 ASN HD22 H 1 7.576 0.001 . 2 . 309 . . 23 ASN HD22 . 26541 1 114 . 1 1 23 23 ASN C C 13 174.486 0.012 . 1 . 690 . . 23 ASN C . 26541 1 115 . 1 1 23 23 ASN CA C 13 53.138 0.025 . 1 . 471 . . 23 ASN CA . 26541 1 116 . 1 1 23 23 ASN CB C 13 38.477 0.049 . 1 . 472 . . 23 ASN CB . 26541 1 117 . 1 1 23 23 ASN CG C 13 176.897 0.011 . 1 . 1705 . . 23 ASN CG . 26541 1 118 . 1 1 23 23 ASN N N 15 124.153 0.029 . 1 . 136 . . 23 ASN N . 26541 1 119 . 1 1 23 23 ASN ND2 N 15 114.326 0.002 . 1 . 94 . . 23 ASN ND2 . 26541 1 120 . 1 1 24 24 LEU H H 1 9.024 0.002 . 1 . 301 . . 24 LEU H . 26541 1 121 . 1 1 24 24 LEU C C 13 176.703 0.02 . 1 . 691 . . 24 LEU C . 26541 1 122 . 1 1 24 24 LEU CA C 13 52.615 0.017 . 1 . 612 . . 24 LEU CA . 26541 1 123 . 1 1 24 24 LEU CB C 13 45.736 0.039 . 1 . 613 . . 24 LEU CB . 26541 1 124 . 1 1 24 24 LEU N N 15 124.471 0.023 . 1 . 302 . . 24 LEU N . 26541 1 125 . 1 1 25 25 ALA H H 1 7.817 0.001 . 1 . 188 . . 25 ALA H . 26541 1 126 . 1 1 25 25 ALA C C 13 175.122 . . 1 . 692 . . 25 ALA C . 26541 1 127 . 1 1 25 25 ALA CA C 13 50.663 0.012 . 1 . 529 . . 25 ALA CA . 26541 1 128 . 1 1 25 25 ALA CB C 13 17.804 . . 1 . 530 . . 25 ALA CB . 26541 1 129 . 1 1 25 25 ALA N N 15 128.756 0.014 . 1 . 189 . . 25 ALA N . 26541 1 130 . 1 1 26 26 PRO C C 13 177.386 0.009 . 1 . 694 . . 26 PRO C . 26541 1 131 . 1 1 26 26 PRO CA C 13 64.237 0.028 . 1 . 864 . . 26 PRO CA . 26541 1 132 . 1 1 26 26 PRO CB C 13 32.285 0.042 . 1 . 865 . . 26 PRO CB . 26541 1 133 . 1 1 27 27 VAL H H 1 7.274 0.002 . 1 . 338 . . 27 VAL H . 26541 1 134 . 1 1 27 27 VAL C C 13 175.195 0.005 . 1 . 693 . . 27 VAL C . 26541 1 135 . 1 1 27 27 VAL CA C 13 60.225 0.035 . 1 . 639 . . 27 VAL CA . 26541 1 136 . 1 1 27 27 VAL CB C 13 35.696 0.033 . 1 . 640 . . 27 VAL CB . 26541 1 137 . 1 1 27 27 VAL N N 15 118.046 0.008 . 1 . 339 . . 27 VAL N . 26541 1 138 . 1 1 28 28 VAL H H 1 8.547 0.001 . 1 . 115 . . 28 VAL H . 26541 1 139 . 1 1 28 28 VAL C C 13 172.118 0.006 . 1 . 695 . . 28 VAL C . 26541 1 140 . 1 1 28 28 VAL CA C 13 60.733 0.051 . 1 . 458 . . 28 VAL CA . 26541 1 141 . 1 1 28 28 VAL CB C 13 34.480 0.046 . 1 . 459 . . 28 VAL CB . 26541 1 142 . 1 1 28 28 VAL N N 15 126.492 0.013 . 1 . 116 . . 28 VAL N . 26541 1 143 . 1 1 29 29 ASN H H 1 8.063 0.001 . 1 . 51 . . 29 ASN H . 26541 1 144 . 1 1 29 29 ASN HD21 H 1 7.241 0.001 . 2 . 61 . . 29 ASN HD21 . 26541 1 145 . 1 1 29 29 ASN HD22 H 1 6.779 0.004 . 2 . 71 . . 29 ASN HD22 . 26541 1 146 . 1 1 29 29 ASN C C 13 175.895 0.004 . 1 . 696 . . 29 ASN C . 26541 1 147 . 1 1 29 29 ASN CA C 13 52.695 0.074 . 1 . 403 . . 29 ASN CA . 26541 1 148 . 1 1 29 29 ASN CB C 13 40.339 0.043 . 1 . 404 . . 29 ASN CB . 26541 1 149 . 1 1 29 29 ASN CG C 13 176.694 0.013 . 1 . 1703 . . 29 ASN CG . 26541 1 150 . 1 1 29 29 ASN N N 15 121.435 0.009 . 1 . 52 . . 29 ASN N . 26541 1 151 . 1 1 29 29 ASN ND2 N 15 111.824 0.002 . 1 . 62 . . 29 ASN ND2 . 26541 1 152 . 1 1 30 30 VAL H H 1 8.413 0.001 . 1 . 294 . . 30 VAL H . 26541 1 153 . 1 1 30 30 VAL C C 13 177.566 0.006 . 1 . 697 . . 30 VAL C . 26541 1 154 . 1 1 30 30 VAL CA C 13 65.654 0.072 . 1 . 608 . . 30 VAL CA . 26541 1 155 . 1 1 30 30 VAL CB C 13 31.329 0.048 . 1 . 609 . . 30 VAL CB . 26541 1 156 . 1 1 30 30 VAL N N 15 119.133 0.019 . 1 . 295 . . 30 VAL N . 26541 1 157 . 1 1 31 31 GLY H H 1 8.763 0.001 . 1 . 322 . . 31 GLY H . 26541 1 158 . 1 1 31 31 GLY C C 13 173.605 0.007 . 1 . 698 . . 31 GLY C . 26541 1 159 . 1 1 31 31 GLY CA C 13 45.085 0.032 . 1 . 628 . . 31 GLY CA . 26541 1 160 . 1 1 31 31 GLY N N 15 114.990 0.011 . 1 . 323 . . 31 GLY N . 26541 1 161 . 1 1 32 32 GLN H H 1 8.022 0.002 . 1 . 145 . . 32 GLN H . 26541 1 162 . 1 1 32 32 GLN HE21 H 1 6.866 0.002 . 2 . 83 . . 32 GLN HE21 . 26541 1 163 . 1 1 32 32 GLN HE22 H 1 7.597 0.001 . 2 . 119 . . 32 GLN HE22 . 26541 1 164 . 1 1 32 32 GLN C C 13 174.593 0.009 . 1 . 699 . . 32 GLN C . 26541 1 165 . 1 1 32 32 GLN CA C 13 54.043 0.022 . 1 . 477 . . 32 GLN CA . 26541 1 166 . 1 1 32 32 GLN CB C 13 30.686 0.037 . 1 . 478 . . 32 GLN CB . 26541 1 167 . 1 1 32 32 GLN CG C 13 33.948 0.06 . 1 . 912 . . 32 GLN CG . 26541 1 168 . 1 1 32 32 GLN CD C 13 180.666 0.01 . 1 . 1701 . . 32 GLN CD . 26541 1 169 . 1 1 32 32 GLN N N 15 119.751 0.008 . 1 . 146 . . 32 GLN N . 26541 1 170 . 1 1 32 32 GLN NE2 N 15 113.092 0.006 . 1 . 84 . . 32 GLN NE2 . 26541 1 171 . 1 1 33 33 ASN H H 1 8.455 0.002 . 1 . 211 . . 33 ASN H . 26541 1 172 . 1 1 33 33 ASN HD21 H 1 7.389 0.002 . 2 . 351 . . 33 ASN HD21 . 26541 1 173 . 1 1 33 33 ASN HD22 H 1 6.822 0.003 . 2 . 59 . . 33 ASN HD22 . 26541 1 174 . 1 1 33 33 ASN C C 13 174.883 0.004 . 1 . 700 . . 33 ASN C . 26541 1 175 . 1 1 33 33 ASN CA C 13 52.441 0.031 . 1 . 532 . . 33 ASN CA . 26541 1 176 . 1 1 33 33 ASN CB C 13 40.354 0.051 . 1 . 533 . . 33 ASN CB . 26541 1 177 . 1 1 33 33 ASN CG C 13 175.419 0.013 . 1 . 1704 . . 33 ASN CG . 26541 1 178 . 1 1 33 33 ASN N N 15 116.701 0.016 . 1 . 212 . . 33 ASN N . 26541 1 179 . 1 1 33 33 ASN ND2 N 15 111.891 0.006 . 1 . 60 . . 33 ASN ND2 . 26541 1 180 . 1 1 34 34 LEU H H 1 9.764 0.003 . 1 . 129 . . 34 LEU H . 26541 1 181 . 1 1 34 34 LEU C C 13 174.245 0.001 . 1 . 701 . . 34 LEU C . 26541 1 182 . 1 1 34 34 LEU CA C 13 54.126 0.051 . 1 . 467 . . 34 LEU CA . 26541 1 183 . 1 1 34 34 LEU CB C 13 43.521 0.006 . 1 . 468 . . 34 LEU CB . 26541 1 184 . 1 1 34 34 LEU N N 15 126.227 0.011 . 1 . 130 . . 34 LEU N . 26541 1 185 . 1 1 35 35 VAL H H 1 8.554 0.002 . 1 . 305 . . 35 VAL H . 26541 1 186 . 1 1 35 35 VAL C C 13 176.223 0.001 . 1 . 702 . . 35 VAL C . 26541 1 187 . 1 1 35 35 VAL CA C 13 61.166 0.028 . 1 . 614 . . 35 VAL CA . 26541 1 188 . 1 1 35 35 VAL CB C 13 32.676 0.006 . 1 . 615 . . 35 VAL CB . 26541 1 189 . 1 1 35 35 VAL N N 15 127.439 0.031 . 1 . 306 . . 35 VAL N . 26541 1 190 . 1 1 36 36 VAL H H 1 8.865 0.002 . 1 . 186 . . 36 VAL H . 26541 1 191 . 1 1 36 36 VAL C C 13 174.229 0.003 . 1 . 703 . . 36 VAL C . 26541 1 192 . 1 1 36 36 VAL CA C 13 60.178 0.04 . 1 . 527 . . 36 VAL CA . 26541 1 193 . 1 1 36 36 VAL CB C 13 31.321 0.037 . 1 . 528 . . 36 VAL CB . 26541 1 194 . 1 1 36 36 VAL N N 15 129.056 0.017 . 1 . 187 . . 36 VAL N . 26541 1 195 . 1 1 37 37 ASP H H 1 8.907 0.003 . 1 . 103 . . 37 ASP H . 26541 1 196 . 1 1 37 37 ASP C C 13 176.388 0.003 . 1 . 704 . . 37 ASP C . 26541 1 197 . 1 1 37 37 ASP CA C 13 53.373 0.016 . 1 . 442 . . 37 ASP CA . 26541 1 198 . 1 1 37 37 ASP CB C 13 39.954 0.015 . 1 . 443 . . 37 ASP CB . 26541 1 199 . 1 1 37 37 ASP N N 15 126.471 0.011 . 1 . 104 . . 37 ASP N . 26541 1 200 . 1 1 38 38 LEU H H 1 8.435 0.003 . 1 . 310 . . 38 LEU H . 26541 1 201 . 1 1 38 38 LEU C C 13 177.766 0.006 . 1 . 705 . . 38 LEU C . 26541 1 202 . 1 1 38 38 LEU CA C 13 54.894 0.048 . 1 . 517 . . 38 LEU CA . 26541 1 203 . 1 1 38 38 LEU CB C 13 39.495 0.019 . 1 . 520 . . 38 LEU CB . 26541 1 204 . 1 1 38 38 LEU N N 15 125.237 0.043 . 1 . 311 . . 38 LEU N . 26541 1 205 . 1 1 39 39 SER H H 1 8.646 0.002 . 1 . 270 . . 39 SER H . 26541 1 206 . 1 1 39 39 SER C C 13 174.054 0.012 . 1 . 706 . . 39 SER C . 26541 1 207 . 1 1 39 39 SER CA C 13 61.091 0.027 . 1 . 594 . . 39 SER CA . 26541 1 208 . 1 1 39 39 SER CB C 13 63.240 0.043 . 1 . 595 . . 39 SER CB . 26541 1 209 . 1 1 39 39 SER N N 15 120.228 0.024 . 1 . 271 . . 39 SER N . 26541 1 210 . 1 1 40 40 THR H H 1 6.581 0.003 . 1 . 139 . . 40 THR H . 26541 1 211 . 1 1 40 40 THR C C 13 174.628 0.018 . 1 . 707 . . 40 THR C . 26541 1 212 . 1 1 40 40 THR CA C 13 61.071 0.078 . 1 . 475 . . 40 THR CA . 26541 1 213 . 1 1 40 40 THR CB C 13 68.975 0.008 . 1 . 476 . . 40 THR CB . 26541 1 214 . 1 1 40 40 THR N N 15 105.445 0.019 . 1 . 140 . . 40 THR N . 26541 1 215 . 1 1 41 41 GLN H H 1 7.499 0.001 . 1 . 109 . . 41 GLN H . 26541 1 216 . 1 1 41 41 GLN HE21 H 1 6.729 0.003 . 2 . 45 . . 41 GLN HE21 . 26541 1 217 . 1 1 41 41 GLN HE22 H 1 7.380 0.001 . 2 . 296 . . 41 GLN HE22 . 26541 1 218 . 1 1 41 41 GLN C C 13 173.931 0.005 . 1 . 708 . . 41 GLN C . 26541 1 219 . 1 1 41 41 GLN CA C 13 55.781 0.054 . 1 . 574 . . 41 GLN CA . 26541 1 220 . 1 1 41 41 GLN CB C 13 32.584 0.056 . 1 . 575 . . 41 GLN CB . 26541 1 221 . 1 1 41 41 GLN CG C 13 32.643 0.056 . 1 . 1719 . . 41 GLN CG . 26541 1 222 . 1 1 41 41 GLN CD C 13 178.206 0.004 . 1 . 1709 . . 41 GLN CD . 26541 1 223 . 1 1 41 41 GLN N N 15 117.168 0.025 . 1 . 110 . . 41 GLN N . 26541 1 224 . 1 1 41 41 GLN NE2 N 15 112.217 0.003 . 1 . 46 . . 41 GLN NE2 . 26541 1 225 . 1 1 42 42 ILE H H 1 7.137 0.002 . 1 . 260 . . 42 ILE H . 26541 1 226 . 1 1 42 42 ILE C C 13 172.374 0.005 . 1 . 709 . . 42 ILE C . 26541 1 227 . 1 1 42 42 ILE CA C 13 61.340 0.055 . 1 . 584 . . 42 ILE CA . 26541 1 228 . 1 1 42 42 ILE CB C 13 40.586 0.016 . 1 . 585 . . 42 ILE CB . 26541 1 229 . 1 1 42 42 ILE N N 15 118.031 0.014 . 1 . 261 . . 42 ILE N . 26541 1 230 . 1 1 43 43 PHE H H 1 8.479 0.003 . 1 . 326 . . 43 PHE H . 26541 1 231 . 1 1 43 43 PHE C C 13 175.235 0.002 . 1 . 710 . . 43 PHE C . 26541 1 232 . 1 1 43 43 PHE CA C 13 55.294 0.038 . 1 . 629 . . 43 PHE CA . 26541 1 233 . 1 1 43 43 PHE CB C 13 43.014 0.029 . 1 . 630 . . 43 PHE CB . 26541 1 234 . 1 1 43 43 PHE N N 15 123.407 0.01 . 1 . 327 . . 43 PHE N . 26541 1 235 . 1 1 44 44 CYS H H 1 9.118 0.002 . 1 . 256 . . 44 CYS H . 26541 1 236 . 1 1 44 44 CYS C C 13 172.606 0.005 . 1 . 711 . . 44 CYS C . 26541 1 237 . 1 1 44 44 CYS CA C 13 55.797 0.023 . 1 . 580 . . 44 CYS CA . 26541 1 238 . 1 1 44 44 CYS CB C 13 49.811 0.051 . 1 . 581 . . 44 CYS CB . 26541 1 239 . 1 1 44 44 CYS N N 15 117.980 0.024 . 1 . 257 . . 44 CYS N . 26541 1 240 . 1 1 45 45 HIS H H 1 7.383 0.003 . 1 . 206 . . 45 HIS H . 26541 1 241 . 1 1 45 45 HIS C C 13 169.761 0.003 . 1 . 712 . . 45 HIS C . 26541 1 242 . 1 1 45 45 HIS CA C 13 55.322 0.028 . 1 . 547 . . 45 HIS CA . 26541 1 243 . 1 1 45 45 HIS CB C 13 31.720 0.031 . 1 . 548 . . 45 HIS CB . 26541 1 244 . 1 1 45 45 HIS N N 15 112.619 0.036 . 1 . 207 . . 45 HIS N . 26541 1 245 . 1 1 46 46 ASN H H 1 7.689 0.003 . 1 . 143 . . 46 ASN H . 26541 1 246 . 1 1 46 46 ASN C C 13 175.760 0.003 . 1 . 713 . . 46 ASN C . 26541 1 247 . 1 1 46 46 ASN CA C 13 51.771 0.081 . 1 . 659 . . 46 ASN CA . 26541 1 248 . 1 1 46 46 ASN CB C 13 40.944 0.026 . 1 . 661 . . 46 ASN CB . 26541 1 249 . 1 1 46 46 ASN N N 15 118.436 0.039 . 1 . 144 . . 46 ASN N . 26541 1 250 . 1 1 47 47 ASP H H 1 8.927 0.003 . 1 . 354 . . 47 ASP H . 26541 1 251 . 1 1 47 47 ASP C C 13 175.573 . . 1 . 714 . . 47 ASP C . 26541 1 252 . 1 1 47 47 ASP CA C 13 56.988 0.037 . 1 . 356 . . 47 ASP CA . 26541 1 253 . 1 1 47 47 ASP CB C 13 44.692 0.02 . 1 . 359 . . 47 ASP CB . 26541 1 254 . 1 1 47 47 ASP N N 15 123.214 0.034 . 1 . 355 . . 47 ASP N . 26541 1 255 . 1 1 48 48 TYR H H 1 9.098 0.003 . 1 . 220 . . 48 TYR H . 26541 1 256 . 1 1 48 48 TYR C C 13 172.923 . . 1 . 715 . . 48 TYR C . 26541 1 257 . 1 1 48 48 TYR CA C 13 55.457 0.007 . 1 . 550 . . 48 TYR CA . 26541 1 258 . 1 1 48 48 TYR CB C 13 38.943 . . 1 . 551 . . 48 TYR CB . 26541 1 259 . 1 1 48 48 TYR N N 15 118.800 0.022 . 1 . 221 . . 48 TYR N . 26541 1 260 . 1 1 49 49 PRO C C 13 177.597 0.004 . 1 . 716 . . 49 PRO C . 26541 1 261 . 1 1 49 49 PRO CA C 13 64.661 0.053 . 1 . 866 . . 49 PRO CA . 26541 1 262 . 1 1 49 49 PRO CB C 13 31.442 0.075 . 1 . 867 . . 49 PRO CB . 26541 1 263 . 1 1 50 50 GLU H H 1 8.954 0.002 . 1 . 307 . . 50 GLU H . 26541 1 264 . 1 1 50 50 GLU C C 13 177.636 0.003 . 1 . 717 . . 50 GLU C . 26541 1 265 . 1 1 50 50 GLU CA C 13 59.549 0.047 . 1 . 616 . . 50 GLU CA . 26541 1 266 . 1 1 50 50 GLU CB C 13 28.686 0.042 . 1 . 617 . . 50 GLU CB . 26541 1 267 . 1 1 50 50 GLU N N 15 118.616 0.005 . 1 . 308 . . 50 GLU N . 26541 1 268 . 1 1 51 51 THR H H 1 7.447 0.002 . 1 . 245 . . 51 THR H . 26541 1 269 . 1 1 51 51 THR C C 13 173.879 0.009 . 1 . 718 . . 51 THR C . 26541 1 270 . 1 1 51 51 THR CA C 13 61.810 0.041 . 1 . 571 . . 51 THR CA . 26541 1 271 . 1 1 51 51 THR CB C 13 71.033 0.009 . 1 . 572 . . 51 THR CB . 26541 1 272 . 1 1 51 51 THR N N 15 105.965 0.009 . 1 . 246 . . 51 THR N . 26541 1 273 . 1 1 52 52 ILE H H 1 8.210 0.002 . 1 . 204 . . 52 ILE H . 26541 1 274 . 1 1 52 52 ILE C C 13 175.460 0.007 . 1 . 719 . . 52 ILE C . 26541 1 275 . 1 1 52 52 ILE CA C 13 61.312 0.027 . 1 . 541 . . 52 ILE CA . 26541 1 276 . 1 1 52 52 ILE CB C 13 41.182 0.014 . 1 . 545 . . 52 ILE CB . 26541 1 277 . 1 1 52 52 ILE N N 15 123.923 0.023 . 1 . 205 . . 52 ILE N . 26541 1 278 . 1 1 53 53 THR H H 1 8.427 0.001 . 1 . 318 . . 53 THR H . 26541 1 279 . 1 1 53 53 THR C C 13 170.875 0.01 . 1 . 720 . . 53 THR C . 26541 1 280 . 1 1 53 53 THR CA C 13 63.201 0.025 . 1 . 624 . . 53 THR CA . 26541 1 281 . 1 1 53 53 THR CB C 13 69.986 0.003 . 1 . 625 . . 53 THR CB . 26541 1 282 . 1 1 53 53 THR N N 15 123.946 0.013 . 1 . 319 . . 53 THR N . 26541 1 283 . 1 1 54 54 ASP H H 1 6.836 0.005 . 1 . 49 . . 54 ASP H . 26541 1 284 . 1 1 54 54 ASP C C 13 174.499 0.028 . 1 . 721 . . 54 ASP C . 26541 1 285 . 1 1 54 54 ASP CA C 13 54.073 0.049 . 1 . 397 . . 54 ASP CA . 26541 1 286 . 1 1 54 54 ASP CB C 13 44.082 0.011 . 1 . 398 . . 54 ASP CB . 26541 1 287 . 1 1 54 54 ASP N N 15 124.912 0.049 . 1 . 50 . . 54 ASP N . 26541 1 288 . 1 1 55 55 TYR H H 1 8.733 0.003 . 1 . 349 . . 55 TYR H . 26541 1 289 . 1 1 55 55 TYR C C 13 175.984 0.005 . 1 . 722 . . 55 TYR C . 26541 1 290 . 1 1 55 55 TYR CA C 13 54.766 0.057 . 1 . 641 . . 55 TYR CA . 26541 1 291 . 1 1 55 55 TYR CB C 13 40.353 0.045 . 1 . 642 . . 55 TYR CB . 26541 1 292 . 1 1 55 55 TYR N N 15 120.952 0.037 . 1 . 350 . . 55 TYR N . 26541 1 293 . 1 1 56 56 VAL H H 1 9.186 0.003 . 1 . 251 . . 56 VAL H . 26541 1 294 . 1 1 56 56 VAL C C 13 177.363 0.007 . 1 . 723 . . 56 VAL C . 26541 1 295 . 1 1 56 56 VAL CA C 13 60.979 0.027 . 1 . 432 . . 56 VAL CA . 26541 1 296 . 1 1 56 56 VAL CB C 13 35.841 0.03 . 1 . 433 . . 56 VAL CB . 26541 1 297 . 1 1 56 56 VAL N N 15 121.366 0.061 . 1 . 252 . . 56 VAL N . 26541 1 298 . 1 1 57 57 THR H H 1 9.572 0.003 . 1 . 1 . . 57 THR H . 26541 1 299 . 1 1 57 57 THR C C 13 173.853 0.009 . 1 . 724 . . 57 THR C . 26541 1 300 . 1 1 57 57 THR CA C 13 59.663 0.036 . 1 . 362 . . 57 THR CA . 26541 1 301 . 1 1 57 57 THR CB C 13 70.978 0.009 . 1 . 363 . . 57 THR CB . 26541 1 302 . 1 1 57 57 THR N N 15 123.562 0.04 . 1 . 2 . . 57 THR N . 26541 1 303 . 1 1 58 58 LEU H H 1 7.346 0.002 . 1 . 11 . . 58 LEU H . 26541 1 304 . 1 1 58 58 LEU C C 13 175.175 0.002 . 1 . 725 . . 58 LEU C . 26541 1 305 . 1 1 58 58 LEU CA C 13 54.496 0.023 . 1 . 366 . . 58 LEU CA . 26541 1 306 . 1 1 58 58 LEU CB C 13 40.791 0.05 . 1 . 367 . . 58 LEU CB . 26541 1 307 . 1 1 58 58 LEU N N 15 120.246 0.022 . 1 . 12 . . 58 LEU N . 26541 1 308 . 1 1 59 59 GLN H H 1 9.143 0.002 . 1 . 268 . . 59 GLN H . 26541 1 309 . 1 1 59 59 GLN HE21 H 1 7.152 0.002 . 2 . 167 . . 59 GLN HE21 . 26541 1 310 . 1 1 59 59 GLN HE22 H 1 6.529 0.003 . 2 . 113 . . 59 GLN HE22 . 26541 1 311 . 1 1 59 59 GLN C C 13 175.195 0.011 . 1 . 726 . . 59 GLN C . 26541 1 312 . 1 1 59 59 GLN CA C 13 58.551 0.018 . 1 . 592 . . 59 GLN CA . 26541 1 313 . 1 1 59 59 GLN CB C 13 29.633 0.069 . 1 . 593 . . 59 GLN CB . 26541 1 314 . 1 1 59 59 GLN CG C 13 33.478 0.075 . 1 . 939 . . 59 GLN CG . 26541 1 315 . 1 1 59 59 GLN CD C 13 177.454 0.01 . 1 . 1713 . . 59 GLN CD . 26541 1 316 . 1 1 59 59 GLN N N 15 130.874 0.044 . 1 . 269 . . 59 GLN N . 26541 1 317 . 1 1 59 59 GLN NE2 N 15 108.481 0.001 . 1 . 114 . . 59 GLN NE2 . 26541 1 318 . 1 1 60 60 ARG H H 1 7.051 0.002 . 1 . 233 . . 60 ARG H . 26541 1 319 . 1 1 60 60 ARG C C 13 173.606 0.006 . 1 . 727 . . 60 ARG C . 26541 1 320 . 1 1 60 60 ARG CA C 13 55.676 0.049 . 1 . 560 . . 60 ARG CA . 26541 1 321 . 1 1 60 60 ARG CB C 13 33.723 0.02 . 1 . 561 . . 60 ARG CB . 26541 1 322 . 1 1 60 60 ARG N N 15 112.690 0.018 . 1 . 234 . . 60 ARG N . 26541 1 323 . 1 1 61 61 GLY H H 1 9.253 0.002 . 1 . 13 . . 61 GLY H . 26541 1 324 . 1 1 61 61 GLY C C 13 171.706 0.004 . 1 . 728 . . 61 GLY C . 26541 1 325 . 1 1 61 61 GLY CA C 13 45.823 0.039 . 1 . 368 . . 61 GLY CA . 26541 1 326 . 1 1 61 61 GLY N N 15 112.630 0.022 . 1 . 14 . . 61 GLY N . 26541 1 327 . 1 1 62 62 SER H H 1 9.072 0.003 . 1 . 336 . . 62 SER H . 26541 1 328 . 1 1 62 62 SER C C 13 171.379 0.008 . 1 . 729 . . 62 SER C . 26541 1 329 . 1 1 62 62 SER CA C 13 57.663 0.02 . 1 . 637 . . 62 SER CA . 26541 1 330 . 1 1 62 62 SER CB C 13 65.777 0.022 . 1 . 638 . . 62 SER CB . 26541 1 331 . 1 1 62 62 SER N N 15 122.131 0.03 . 1 . 337 . . 62 SER N . 26541 1 332 . 1 1 63 63 ALA H H 1 8.059 0.001 . 1 . 63 . . 63 ALA H . 26541 1 333 . 1 1 63 63 ALA C C 13 173.964 0.004 . 1 . 730 . . 63 ALA C . 26541 1 334 . 1 1 63 63 ALA CA C 13 50.522 0.042 . 1 . 410 . . 63 ALA CA . 26541 1 335 . 1 1 63 63 ALA CB C 13 22.439 0.027 . 1 . 411 . . 63 ALA CB . 26541 1 336 . 1 1 63 63 ALA N N 15 125.762 0.036 . 1 . 64 . . 63 ALA N . 26541 1 337 . 1 1 64 64 TYR H H 1 7.557 0.002 . 1 . 299 . . 64 TYR H . 26541 1 338 . 1 1 64 64 TYR C C 13 175.982 0.014 . 1 . 731 . . 64 TYR C . 26541 1 339 . 1 1 64 64 TYR CA C 13 57.529 0.023 . 1 . 450 . . 64 TYR CA . 26541 1 340 . 1 1 64 64 TYR CB C 13 44.389 0.057 . 1 . 451 . . 64 TYR CB . 26541 1 341 . 1 1 64 64 TYR N N 15 116.054 0.017 . 1 . 300 . . 64 TYR N . 26541 1 342 . 1 1 65 65 GLY H H 1 8.869 0.003 . 1 . 29 . . 65 GLY H . 26541 1 343 . 1 1 65 65 GLY C C 13 176.808 0.009 . 1 . 732 . . 65 GLY C . 26541 1 344 . 1 1 65 65 GLY CA C 13 47.088 0.04 . 1 . 382 . . 65 GLY CA . 26541 1 345 . 1 1 65 65 GLY N N 15 108.217 0.009 . 1 . 30 . . 65 GLY N . 26541 1 346 . 1 1 66 66 GLY H H 1 9.571 0.001 . 1 . 216 . . 66 GLY H . 26541 1 347 . 1 1 66 66 GLY C C 13 176.947 0.015 . 1 . 733 . . 66 GLY C . 26541 1 348 . 1 1 66 66 GLY CA C 13 46.745 0.019 . 1 . 549 . . 66 GLY CA . 26541 1 349 . 1 1 66 66 GLY N N 15 114.428 0.016 . 1 . 217 . . 66 GLY N . 26541 1 350 . 1 1 67 67 VAL H H 1 7.598 0.001 . 1 . 33 . . 67 VAL H . 26541 1 351 . 1 1 67 67 VAL C C 13 176.326 0.004 . 1 . 734 . . 67 VAL C . 26541 1 352 . 1 1 67 67 VAL CA C 13 66.613 0.059 . 1 . 383 . . 67 VAL CA . 26541 1 353 . 1 1 67 67 VAL CB C 13 31.007 0.019 . 1 . 384 . . 67 VAL CB . 26541 1 354 . 1 1 67 67 VAL N N 15 119.579 0.043 . 1 . 34 . . 67 VAL N . 26541 1 355 . 1 1 68 68 LEU H H 1 6.491 0.003 . 1 . 89 . . 68 LEU H . 26541 1 356 . 1 1 68 68 LEU C C 13 178.715 0.003 . 1 . 735 . . 68 LEU C . 26541 1 357 . 1 1 68 68 LEU CA C 13 56.610 0.016 . 1 . 435 . . 68 LEU CA . 26541 1 358 . 1 1 68 68 LEU CB C 13 41.431 0.003 . 1 . 436 . . 68 LEU CB . 26541 1 359 . 1 1 68 68 LEU N N 15 118.609 0.011 . 1 . 90 . . 68 LEU N . 26541 1 360 . 1 1 69 69 SER H H 1 7.797 0.001 . 1 . 330 . . 69 SER H . 26541 1 361 . 1 1 69 69 SER C C 13 176.031 0.021 . 1 . 736 . . 69 SER C . 26541 1 362 . 1 1 69 69 SER CA C 13 61.014 0.074 . 1 . 633 . . 69 SER CA . 26541 1 363 . 1 1 69 69 SER CB C 13 64.127 0.059 . 1 . 634 . . 69 SER CB . 26541 1 364 . 1 1 69 69 SER N N 15 109.098 0.017 . 1 . 331 . . 69 SER N . 26541 1 365 . 1 1 70 70 ASN H H 1 8.023 0.002 . 1 . 241 . . 70 ASN H . 26541 1 366 . 1 1 70 70 ASN HD21 H 1 7.872 0.001 . 2 . 332 . . 70 ASN HD21 . 26541 1 367 . 1 1 70 70 ASN HD22 H 1 7.281 0.004 . 2 . 97 . . 70 ASN HD22 . 26541 1 368 . 1 1 70 70 ASN C C 13 174.160 0.012 . 1 . 737 . . 70 ASN C . 26541 1 369 . 1 1 70 70 ASN CA C 13 54.181 0.013 . 1 . 568 . . 70 ASN CA . 26541 1 370 . 1 1 70 70 ASN CB C 13 41.374 0.071 . 1 . 569 . . 70 ASN CB . 26541 1 371 . 1 1 70 70 ASN CG C 13 176.817 0.009 . 1 . 1711 . . 70 ASN CG . 26541 1 372 . 1 1 70 70 ASN N N 15 114.099 0.017 . 1 . 242 . . 70 ASN N . 26541 1 373 . 1 1 70 70 ASN ND2 N 15 117.138 0.002 . 1 . 98 . . 70 ASN ND2 . 26541 1 374 . 1 1 71 71 PHE H H 1 7.782 0.002 . 1 . 235 . . 71 PHE H . 26541 1 375 . 1 1 71 71 PHE C C 13 174.579 0.002 . 1 . 738 . . 71 PHE C . 26541 1 376 . 1 1 71 71 PHE CA C 13 57.066 0.014 . 1 . 562 . . 71 PHE CA . 26541 1 377 . 1 1 71 71 PHE CB C 13 43.087 0.035 . 1 . 563 . . 71 PHE CB . 26541 1 378 . 1 1 71 71 PHE N N 15 116.912 0.01 . 1 . 236 . . 71 PHE N . 26541 1 379 . 1 1 72 72 SER H H 1 9.120 0.002 . 1 . 182 . . 72 SER H . 26541 1 380 . 1 1 72 72 SER C C 13 174.672 0.007 . 1 . 739 . . 72 SER C . 26541 1 381 . 1 1 72 72 SER CA C 13 56.889 0.042 . 1 . 523 . . 72 SER CA . 26541 1 382 . 1 1 72 72 SER CB C 13 65.350 0.013 . 1 . 524 . . 72 SER CB . 26541 1 383 . 1 1 72 72 SER N N 15 115.214 0.016 . 1 . 183 . . 72 SER N . 26541 1 384 . 1 1 73 73 GLY H H 1 8.868 0.001 . 1 . 77 . . 73 GLY H . 26541 1 385 . 1 1 73 73 GLY C C 13 172.278 0.003 . 1 . 740 . . 73 GLY C . 26541 1 386 . 1 1 73 73 GLY CA C 13 46.664 0.02 . 1 . 423 . . 73 GLY CA . 26541 1 387 . 1 1 73 73 GLY N N 15 109.593 0.017 . 1 . 78 . . 73 GLY N . 26541 1 388 . 1 1 74 74 THR H H 1 8.619 0.002 . 1 . 55 . . 74 THR H . 26541 1 389 . 1 1 74 74 THR C C 13 172.631 0.004 . 1 . 741 . . 74 THR C . 26541 1 390 . 1 1 74 74 THR CA C 13 60.576 0.045 . 1 . 407 . . 74 THR CA . 26541 1 391 . 1 1 74 74 THR CB C 13 73.562 0.009 . 1 . 409 . . 74 THR CB . 26541 1 392 . 1 1 74 74 THR N N 15 111.776 0.039 . 1 . 56 . . 74 THR N . 26541 1 393 . 1 1 75 75 VAL H H 1 9.501 0.003 . 1 . 25 . . 75 VAL H . 26541 1 394 . 1 1 75 75 VAL C C 13 172.709 0.007 . 1 . 742 . . 75 VAL C . 26541 1 395 . 1 1 75 75 VAL CA C 13 58.126 0.035 . 1 . 379 . . 75 VAL CA . 26541 1 396 . 1 1 75 75 VAL CB C 13 34.914 0.024 . 1 . 380 . . 75 VAL CB . 26541 1 397 . 1 1 75 75 VAL N N 15 119.669 0.024 . 1 . 26 . . 75 VAL N . 26541 1 398 . 1 1 76 76 LYS H H 1 9.406 0.003 . 1 . 37 . . 76 LYS H . 26541 1 399 . 1 1 76 76 LYS C C 13 175.775 0.002 . 1 . 743 . . 76 LYS C . 26541 1 400 . 1 1 76 76 LYS CA C 13 54.395 0.036 . 1 . 387 . . 76 LYS CA . 26541 1 401 . 1 1 76 76 LYS CB C 13 34.284 0.033 . 1 . 388 . . 76 LYS CB . 26541 1 402 . 1 1 76 76 LYS N N 15 128.126 0.023 . 1 . 38 . . 76 LYS N . 26541 1 403 . 1 1 77 77 TYR H H 1 9.289 0.003 . 1 . 184 . . 77 TYR H . 26541 1 404 . 1 1 77 77 TYR C C 13 176.263 0.011 . 1 . 744 . . 77 TYR C . 26541 1 405 . 1 1 77 77 TYR CA C 13 55.908 0.041 . 1 . 525 . . 77 TYR CA . 26541 1 406 . 1 1 77 77 TYR CB C 13 41.307 0.003 . 1 . 526 . . 77 TYR CB . 26541 1 407 . 1 1 77 77 TYR N N 15 125.385 0.014 . 1 . 185 . . 77 TYR N . 26541 1 408 . 1 1 78 78 SER H H 1 8.800 0.003 . 1 . 137 . . 78 SER H . 26541 1 409 . 1 1 78 78 SER CA C 13 58.025 0.008 . 1 . 473 . . 78 SER CA . 26541 1 410 . 1 1 78 78 SER CB C 13 62.707 . . 1 . 474 . . 78 SER CB . 26541 1 411 . 1 1 78 78 SER N N 15 125.202 0.032 . 1 . 138 . . 78 SER N . 26541 1 412 . 1 1 79 79 GLY C C 13 174.211 0.006 . 1 . 747 . . 79 GLY C . 26541 1 413 . 1 1 79 79 GLY CA C 13 45.592 0.022 . 1 . 666 . . 79 GLY CA . 26541 1 414 . 1 1 80 80 SER H H 1 7.429 0.002 . 1 . 131 . . 80 SER H . 26541 1 415 . 1 1 80 80 SER C C 13 171.523 0.004 . 1 . 746 . . 80 SER C . 26541 1 416 . 1 1 80 80 SER CA C 13 58.188 0.027 . 1 . 454 . . 80 SER CA . 26541 1 417 . 1 1 80 80 SER CB C 13 65.763 0.048 . 1 . 455 . . 80 SER CB . 26541 1 418 . 1 1 80 80 SER N N 15 117.153 0.022 . 1 . 132 . . 80 SER N . 26541 1 419 . 1 1 81 81 SER H H 1 8.250 0.001 . 1 . 41 . . 81 SER H . 26541 1 420 . 1 1 81 81 SER C C 13 172.710 0.003 . 1 . 748 . . 81 SER C . 26541 1 421 . 1 1 81 81 SER CA C 13 58.404 0.059 . 1 . 391 . . 81 SER CA . 26541 1 422 . 1 1 81 81 SER CB C 13 64.677 0.056 . 1 . 392 . . 81 SER CB . 26541 1 423 . 1 1 81 81 SER N N 15 117.966 0.021 . 1 . 42 . . 81 SER N . 26541 1 424 . 1 1 82 82 TYR H H 1 9.140 0.003 . 1 . 334 . . 82 TYR H . 26541 1 425 . 1 1 82 82 TYR C C 13 172.301 . . 1 . 749 . . 82 TYR C . 26541 1 426 . 1 1 82 82 TYR CA C 13 55.761 0.012 . 1 . 635 . . 82 TYR CA . 26541 1 427 . 1 1 82 82 TYR CB C 13 39.931 . . 1 . 636 . . 82 TYR CB . 26541 1 428 . 1 1 82 82 TYR N N 15 123.636 0.023 . 1 . 335 . . 82 TYR N . 26541 1 429 . 1 1 83 83 PRO C C 13 173.657 0.011 . 1 . 750 . . 83 PRO C . 26541 1 430 . 1 1 83 83 PRO CA C 13 64.079 0.083 . 1 . 868 . . 83 PRO CA . 26541 1 431 . 1 1 83 83 PRO CB C 13 32.264 0.026 . 1 . 869 . . 83 PRO CB . 26541 1 432 . 1 1 84 84 PHE H H 1 7.424 0.002 . 1 . 47 . . 84 PHE H . 26541 1 433 . 1 1 84 84 PHE C C 13 173.155 . . 1 . 751 . . 84 PHE C . 26541 1 434 . 1 1 84 84 PHE CA C 13 55.017 0.006 . 1 . 395 . . 84 PHE CA . 26541 1 435 . 1 1 84 84 PHE CB C 13 43.115 . . 1 . 396 . . 84 PHE CB . 26541 1 436 . 1 1 84 84 PHE N N 15 119.228 0.019 . 1 . 48 . . 84 PHE N . 26541 1 437 . 1 1 85 85 PRO C C 13 175.862 0.007 . 1 . 752 . . 85 PRO C . 26541 1 438 . 1 1 85 85 PRO CA C 13 62.724 0.021 . 1 . 870 . . 85 PRO CA . 26541 1 439 . 1 1 85 85 PRO CB C 13 34.824 0.023 . 1 . 871 . . 85 PRO CB . 26541 1 440 . 1 1 86 86 THR H H 1 8.268 0.001 . 1 . 168 . . 86 THR H . 26541 1 441 . 1 1 86 86 THR C C 13 176.303 0.01 . 1 . 753 . . 86 THR C . 26541 1 442 . 1 1 86 86 THR CA C 13 61.955 0.038 . 1 . 505 . . 86 THR CA . 26541 1 443 . 1 1 86 86 THR CB C 13 70.755 0.048 . 1 . 506 . . 86 THR CB . 26541 1 444 . 1 1 86 86 THR N N 15 113.513 0.021 . 1 . 169 . . 86 THR N . 26541 1 445 . 1 1 87 87 THR H H 1 8.706 0.004 . 1 . 266 . . 87 THR H . 26541 1 446 . 1 1 87 87 THR C C 13 174.367 0.001 . 1 . 754 . . 87 THR C . 26541 1 447 . 1 1 87 87 THR CA C 13 60.974 0.023 . 1 . 590 . . 87 THR CA . 26541 1 448 . 1 1 87 87 THR CB C 13 69.517 0.03 . 1 . 591 . . 87 THR CB . 26541 1 449 . 1 1 87 87 THR N N 15 110.066 0.033 . 1 . 267 . . 87 THR N . 26541 1 450 . 1 1 88 88 SER H H 1 7.610 0.001 . 1 . 196 . . 88 SER H . 26541 1 451 . 1 1 88 88 SER C C 13 172.383 0.004 . 1 . 755 . . 88 SER C . 26541 1 452 . 1 1 88 88 SER CA C 13 57.565 0.049 . 1 . 452 . . 88 SER CA . 26541 1 453 . 1 1 88 88 SER CB C 13 64.829 0.016 . 1 . 453 . . 88 SER CB . 26541 1 454 . 1 1 88 88 SER N N 15 116.089 0.006 . 1 . 197 . . 88 SER N . 26541 1 455 . 1 1 89 89 GLU H H 1 8.338 0.004 . 1 . 303 . . 89 GLU H . 26541 1 456 . 1 1 89 89 GLU C C 13 176.774 0.006 . 1 . 756 . . 89 GLU C . 26541 1 457 . 1 1 89 89 GLU CA C 13 56.060 0.08 . 1 . 513 . . 89 GLU CA . 26541 1 458 . 1 1 89 89 GLU CB C 13 30.784 0.07 . 1 . 514 . . 89 GLU CB . 26541 1 459 . 1 1 89 89 GLU N N 15 124.387 0.035 . 1 . 304 . . 89 GLU N . 26541 1 460 . 1 1 90 90 THR H H 1 7.500 0.002 . 1 . 249 . . 90 THR H . 26541 1 461 . 1 1 90 90 THR C C 13 172.531 . . 1 . 757 . . 90 THR C . 26541 1 462 . 1 1 90 90 THR CA C 13 61.724 0.037 . 1 . 576 . . 90 THR CA . 26541 1 463 . 1 1 90 90 THR CB C 13 69.208 . . 1 . 577 . . 90 THR CB . 26541 1 464 . 1 1 90 90 THR N N 15 116.842 0.026 . 1 . 250 . . 90 THR N . 26541 1 465 . 1 1 91 91 PRO C C 13 175.965 0.002 . 1 . 758 . . 91 PRO C . 26541 1 466 . 1 1 91 91 PRO CA C 13 62.759 0.036 . 1 . 872 . . 91 PRO CA . 26541 1 467 . 1 1 91 91 PRO CB C 13 32.553 0.012 . 1 . 873 . . 91 PRO CB . 26541 1 468 . 1 1 92 92 ARG H H 1 8.147 0.001 . 1 . 180 . . 92 ARG H . 26541 1 469 . 1 1 92 92 ARG C C 13 176.962 0.009 . 1 . 759 . . 92 ARG C . 26541 1 470 . 1 1 92 92 ARG CA C 13 55.610 0.041 . 1 . 522 . . 92 ARG CA . 26541 1 471 . 1 1 92 92 ARG CB C 13 32.149 0.041 . 1 . 521 . . 92 ARG CB . 26541 1 472 . 1 1 92 92 ARG N N 15 117.423 0.022 . 1 . 181 . . 92 ARG N . 26541 1 473 . 1 1 93 93 VAL H H 1 9.153 0.003 . 1 . 85 . . 93 VAL H . 26541 1 474 . 1 1 93 93 VAL C C 13 175.482 0.003 . 1 . 760 . . 93 VAL C . 26541 1 475 . 1 1 93 93 VAL CA C 13 61.304 0.043 . 1 . 431 . . 93 VAL CA . 26541 1 476 . 1 1 93 93 VAL CB C 13 34.813 0.023 . 1 . 434 . . 93 VAL CB . 26541 1 477 . 1 1 93 93 VAL N N 15 121.163 0.009 . 1 . 86 . . 93 VAL N . 26541 1 478 . 1 1 94 94 VAL H H 1 8.422 0.002 . 1 . 280 . . 94 VAL H . 26541 1 479 . 1 1 94 94 VAL C C 13 176.171 0.001 . 1 . 761 . . 94 VAL C . 26541 1 480 . 1 1 94 94 VAL CA C 13 62.321 0.026 . 1 . 518 . . 94 VAL CA . 26541 1 481 . 1 1 94 94 VAL CB C 13 33.264 0.015 . 1 . 519 . . 94 VAL CB . 26541 1 482 . 1 1 94 94 VAL N N 15 125.334 0.023 . 1 . 281 . . 94 VAL N . 26541 1 483 . 1 1 95 95 TYR H H 1 9.070 0.003 . 1 . 172 . . 95 TYR H . 26541 1 484 . 1 1 95 95 TYR C C 13 176.261 . . 1 . 762 . . 95 TYR C . 26541 1 485 . 1 1 95 95 TYR CA C 13 58.158 0.0 . 1 . 509 . . 95 TYR CA . 26541 1 486 . 1 1 95 95 TYR CB C 13 40.325 . . 1 . 510 . . 95 TYR CB . 26541 1 487 . 1 1 95 95 TYR N N 15 126.315 0.028 . 1 . 173 . . 95 TYR N . 26541 1 488 . 1 1 96 96 ASN HD21 H 1 7.551 0.001 . 2 . 222 . . 96 ASN HD21 . 26541 1 489 . 1 1 96 96 ASN HD22 H 1 6.799 0.003 . 2 . 552 . . 96 ASN HD22 . 26541 1 490 . 1 1 96 96 ASN C C 13 173.019 0.01 . 1 . 763 . . 96 ASN C . 26541 1 491 . 1 1 96 96 ASN CA C 13 52.581 0.042 . 1 . 875 . . 96 ASN CA . 26541 1 492 . 1 1 96 96 ASN CB C 13 38.728 0.053 . 1 . 874 . . 96 ASN CB . 26541 1 493 . 1 1 96 96 ASN CG C 13 177.059 0.022 . 1 . 1716 . . 96 ASN CG . 26541 1 494 . 1 1 96 96 ASN ND2 N 15 110.409 0.01 . 1 . 223 . . 96 ASN ND2 . 26541 1 495 . 1 1 97 97 SER H H 1 7.328 0.002 . 1 . 226 . . 97 SER H . 26541 1 496 . 1 1 97 97 SER C C 13 174.387 . . 1 . 764 . . 97 SER C . 26541 1 497 . 1 1 97 97 SER CA C 13 56.472 0.05 . 1 . 553 . . 97 SER CA . 26541 1 498 . 1 1 97 97 SER CB C 13 64.864 . . 1 . 554 . . 97 SER CB . 26541 1 499 . 1 1 97 97 SER N N 15 109.609 0.013 . 1 . 227 . . 97 SER N . 26541 1 500 . 1 1 98 98 ARG C C 13 176.122 0.005 . 1 . 765 . . 98 ARG C . 26541 1 501 . 1 1 98 98 ARG CA C 13 57.646 0.028 . 1 . 876 . . 98 ARG CA . 26541 1 502 . 1 1 98 98 ARG CB C 13 30.708 0.006 . 1 . 877 . . 98 ARG CB . 26541 1 503 . 1 1 99 99 THR H H 1 8.267 0.001 . 1 . 198 . . 99 THR H . 26541 1 504 . 1 1 99 99 THR C C 13 173.856 0.012 . 1 . 766 . . 99 THR C . 26541 1 505 . 1 1 99 99 THR CA C 13 62.808 0.039 . 1 . 537 . . 99 THR CA . 26541 1 506 . 1 1 99 99 THR CB C 13 69.317 0.044 . 1 . 538 . . 99 THR CB . 26541 1 507 . 1 1 99 99 THR N N 15 117.049 0.028 . 1 . 199 . . 99 THR N . 26541 1 508 . 1 1 100 100 ASP H H 1 8.392 0.001 . 1 . 127 . . 100 ASP H . 26541 1 509 . 1 1 100 100 ASP C C 13 175.723 0.014 . 1 . 767 . . 100 ASP C . 26541 1 510 . 1 1 100 100 ASP CA C 13 56.093 0.011 . 1 . 465 . . 100 ASP CA . 26541 1 511 . 1 1 100 100 ASP CB C 13 41.318 0.027 . 1 . 466 . . 100 ASP CB . 26541 1 512 . 1 1 100 100 ASP N N 15 126.184 0.013 . 1 . 128 . . 100 ASP N . 26541 1 513 . 1 1 101 101 LYS H H 1 9.309 0.003 . 1 . 297 . . 101 LYS H . 26541 1 514 . 1 1 101 101 LYS C C 13 173.802 . . 1 . 768 . . 101 LYS C . 26541 1 515 . 1 1 101 101 LYS CA C 13 52.819 0.05 . 1 . 610 . . 101 LYS CA . 26541 1 516 . 1 1 101 101 LYS CB C 13 35.027 . . 1 . 611 . . 101 LYS CB . 26541 1 517 . 1 1 101 101 LYS N N 15 124.488 0.017 . 1 . 298 . . 101 LYS N . 26541 1 518 . 1 1 102 102 PRO C C 13 177.234 0.0 . 1 . 769 . . 102 PRO C . 26541 1 519 . 1 1 102 102 PRO CA C 13 62.830 0.056 . 1 . 878 . . 102 PRO CA . 26541 1 520 . 1 1 102 102 PRO CB C 13 33.202 0.038 . 1 . 879 . . 102 PRO CB . 26541 1 521 . 1 1 103 103 TRP H H 1 8.265 0.001 . 1 . 163 . . 103 TRP H . 26541 1 522 . 1 1 103 103 TRP HE1 H 1 8.969 . . 1 . 292 . . 103 TRP HE1 . 26541 1 523 . 1 1 103 103 TRP C C 13 176.071 . . 1 . 770 . . 103 TRP C . 26541 1 524 . 1 1 103 103 TRP CA C 13 52.745 0.049 . 1 . 502 . . 103 TRP CA . 26541 1 525 . 1 1 103 103 TRP CB C 13 28.095 . . 1 . 503 . . 103 TRP CB . 26541 1 526 . 1 1 103 103 TRP N N 15 128.228 0.023 . 1 . 164 . . 103 TRP N . 26541 1 527 . 1 1 103 103 TRP NE1 N 15 127.951 . . 1 . 293 . . 103 TRP NE1 . 26541 1 528 . 1 1 104 104 PRO C C 13 173.024 0.006 . 1 . 771 . . 104 PRO C . 26541 1 529 . 1 1 104 104 PRO CA C 13 62.827 0.05 . 1 . 880 . . 104 PRO CA . 26541 1 530 . 1 1 104 104 PRO CB C 13 28.857 0.057 . 1 . 881 . . 104 PRO CB . 26541 1 531 . 1 1 105 105 VAL H H 1 8.017 0.001 . 1 . 75 . . 105 VAL H . 26541 1 532 . 1 1 105 105 VAL C C 13 173.493 0.002 . 1 . 772 . . 105 VAL C . 26541 1 533 . 1 1 105 105 VAL CA C 13 60.169 0.022 . 1 . 412 . . 105 VAL CA . 26541 1 534 . 1 1 105 105 VAL CB C 13 35.058 0.063 . 1 . 413 . . 105 VAL CB . 26541 1 535 . 1 1 105 105 VAL N N 15 125.652 0.008 . 1 . 76 . . 105 VAL N . 26541 1 536 . 1 1 106 106 ALA H H 1 8.294 0.002 . 1 . 176 . . 106 ALA H . 26541 1 537 . 1 1 106 106 ALA C C 13 175.167 0.012 . 1 . 773 . . 106 ALA C . 26541 1 538 . 1 1 106 106 ALA CA C 13 50.822 0.025 . 1 . 511 . . 106 ALA CA . 26541 1 539 . 1 1 106 106 ALA CB C 13 22.800 0.076 . 1 . 512 . . 106 ALA CB . 26541 1 540 . 1 1 106 106 ALA N N 15 125.856 0.031 . 1 . 177 . . 106 ALA N . 26541 1 541 . 1 1 107 107 LEU H H 1 8.567 0.001 . 1 . 284 . . 107 LEU H . 26541 1 542 . 1 1 107 107 LEU C C 13 174.576 0.002 . 1 . 774 . . 107 LEU C . 26541 1 543 . 1 1 107 107 LEU CA C 13 53.048 0.022 . 1 . 600 . . 107 LEU CA . 26541 1 544 . 1 1 107 107 LEU CB C 13 42.511 0.037 . 1 . 601 . . 107 LEU CB . 26541 1 545 . 1 1 107 107 LEU N N 15 119.996 0.015 . 1 . 285 . . 107 LEU N . 26541 1 546 . 1 1 108 108 TYR H H 1 8.871 0.003 . 1 . 17 . . 108 TYR H . 26541 1 547 . 1 1 108 108 TYR C C 13 175.028 0.002 . 1 . 775 . . 108 TYR C . 26541 1 548 . 1 1 108 108 TYR CA C 13 57.675 0.023 . 1 . 358 . . 108 TYR CA . 26541 1 549 . 1 1 108 108 TYR CB C 13 38.961 0.003 . 1 . 361 . . 108 TYR CB . 26541 1 550 . 1 1 108 108 TYR N N 15 123.117 0.01 . 1 . 18 . . 108 TYR N . 26541 1 551 . 1 1 109 109 LEU H H 1 8.947 0.002 . 1 . 424 . . 109 LEU H . 26541 1 552 . 1 1 109 109 LEU C C 13 175.531 0.012 . 1 . 776 . . 109 LEU C . 26541 1 553 . 1 1 109 109 LEU CA C 13 52.866 0.018 . 1 . 426 . . 109 LEU CA . 26541 1 554 . 1 1 109 109 LEU CB C 13 44.804 0.051 . 1 . 428 . . 109 LEU CB . 26541 1 555 . 1 1 109 109 LEU N N 15 124.850 0.026 . 1 . 425 . . 109 LEU N . 26541 1 556 . 1 1 110 110 THR H H 1 9.581 0.003 . 1 . 15 . . 110 THR H . 26541 1 557 . 1 1 110 110 THR C C 13 172.172 . . 1 . 777 . . 110 THR C . 26541 1 558 . 1 1 110 110 THR CA C 13 58.077 0.035 . 1 . 369 . . 110 THR CA . 26541 1 559 . 1 1 110 110 THR CB C 13 72.402 . . 1 . 370 . . 110 THR CB . 26541 1 560 . 1 1 110 110 THR N N 15 120.308 0.009 . 1 . 16 . . 110 THR N . 26541 1 561 . 1 1 111 111 PRO C C 13 177.761 0.003 . 1 . 778 . . 111 PRO C . 26541 1 562 . 1 1 111 111 PRO CA C 13 62.870 0.036 . 1 . 882 . . 111 PRO CA . 26541 1 563 . 1 1 111 111 PRO CB C 13 32.166 0.005 . 1 . 883 . . 111 PRO CB . 26541 1 564 . 1 1 112 112 VAL H H 1 7.988 0.001 . 1 . 43 . . 112 VAL H . 26541 1 565 . 1 1 112 112 VAL C C 13 177.048 0.007 . 1 . 779 . . 112 VAL C . 26541 1 566 . 1 1 112 112 VAL CA C 13 61.215 0.022 . 1 . 393 . . 112 VAL CA . 26541 1 567 . 1 1 112 112 VAL CB C 13 31.924 0.067 . 1 . 394 . . 112 VAL CB . 26541 1 568 . 1 1 112 112 VAL N N 15 117.994 0.028 . 1 . 44 . . 112 VAL N . 26541 1 569 . 1 1 113 113 SER H H 1 8.285 0.003 . 1 . 272 . . 113 SER H . 26541 1 570 . 1 1 113 113 SER C C 13 174.640 0.009 . 1 . 780 . . 113 SER C . 26541 1 571 . 1 1 113 113 SER CA C 13 60.521 0.045 . 1 . 487 . . 113 SER CA . 26541 1 572 . 1 1 113 113 SER CB C 13 63.223 0.004 . 1 . 488 . . 113 SER CB . 26541 1 573 . 1 1 113 113 SER N N 15 114.957 0.035 . 1 . 273 . . 113 SER N . 26541 1 574 . 1 1 114 114 SER H H 1 7.635 0.002 . 1 . 200 . . 114 SER H . 26541 1 575 . 1 1 114 114 SER C C 13 174.237 0.004 . 1 . 781 . . 114 SER C . 26541 1 576 . 1 1 114 114 SER CA C 13 57.651 0.02 . 1 . 539 . . 114 SER CA . 26541 1 577 . 1 1 114 114 SER CB C 13 63.596 0.06 . 1 . 540 . . 114 SER CB . 26541 1 578 . 1 1 114 114 SER N N 15 112.671 0.02 . 1 . 201 . . 114 SER N . 26541 1 579 . 1 1 115 115 ALA H H 1 7.720 0.002 . 1 . 53 . . 115 ALA H . 26541 1 580 . 1 1 115 115 ALA C C 13 176.969 0.003 . 1 . 782 . . 115 ALA C . 26541 1 581 . 1 1 115 115 ALA CA C 13 52.464 0.028 . 1 . 405 . . 115 ALA CA . 26541 1 582 . 1 1 115 115 ALA CB C 13 19.880 0.052 . 1 . 406 . . 115 ALA CB . 26541 1 583 . 1 1 115 115 ALA N N 15 126.161 0.026 . 1 . 54 . . 115 ALA N . 26541 1 584 . 1 1 116 116 GLY H H 1 8.061 0.001 . 1 . 243 . . 116 GLY H . 26541 1 585 . 1 1 116 116 GLY C C 13 173.416 0.01 . 1 . 745 . . 116 GLY C . 26541 1 586 . 1 1 116 116 GLY CA C 13 45.911 0.052 . 1 . 570 . . 116 GLY CA . 26541 1 587 . 1 1 116 116 GLY N N 15 106.324 0.027 . 1 . 244 . . 116 GLY N . 26541 1 588 . 1 1 117 117 GLY H H 1 8.612 0.002 . 1 . 343 . . 117 GLY H . 26541 1 589 . 1 1 117 117 GLY C C 13 173.996 0.008 . 1 . 783 . . 117 GLY C . 26541 1 590 . 1 1 117 117 GLY CA C 13 44.595 0.035 . 1 . 408 . . 117 GLY CA . 26541 1 591 . 1 1 117 117 GLY N N 15 111.594 0.029 . 1 . 344 . . 117 GLY N . 26541 1 592 . 1 1 118 118 VAL H H 1 8.563 0.001 . 1 . 493 . . 118 VAL H . 26541 1 593 . 1 1 118 118 VAL C C 13 175.276 0.012 . 1 . 784 . . 118 VAL C . 26541 1 594 . 1 1 118 118 VAL CA C 13 64.363 0.038 . 1 . 647 . . 118 VAL CA . 26541 1 595 . 1 1 118 118 VAL CB C 13 30.360 0.052 . 1 . 664 . . 118 VAL CB . 26541 1 596 . 1 1 118 118 VAL N N 15 122.311 0.017 . 1 . 494 . . 118 VAL N . 26541 1 597 . 1 1 119 119 ALA H H 1 9.024 0.002 . 1 . 276 . . 119 ALA H . 26541 1 598 . 1 1 119 119 ALA C C 13 177.390 0.005 . 1 . 785 . . 119 ALA C . 26541 1 599 . 1 1 119 119 ALA CA C 13 52.464 0.03 . 1 . 596 . . 119 ALA CA . 26541 1 600 . 1 1 119 119 ALA CB C 13 21.445 0.069 . 1 . 597 . . 119 ALA CB . 26541 1 601 . 1 1 119 119 ALA N N 15 134.777 0.047 . 1 . 277 . . 119 ALA N . 26541 1 602 . 1 1 120 120 ILE H H 1 7.539 0.002 . 1 . 324 . . 120 ILE H . 26541 1 603 . 1 1 120 120 ILE C C 13 174.079 0.003 . 1 . 786 . . 120 ILE C . 26541 1 604 . 1 1 120 120 ILE CA C 13 60.904 0.087 . 1 . 448 . . 120 ILE CA . 26541 1 605 . 1 1 120 120 ILE CB C 13 42.590 0.008 . 1 . 449 . . 120 ILE CB . 26541 1 606 . 1 1 120 120 ILE N N 15 115.525 0.008 . 1 . 325 . . 120 ILE N . 26541 1 607 . 1 1 121 121 LYS H H 1 8.335 0.001 . 1 . 174 . . 121 LYS H . 26541 1 608 . 1 1 121 121 LYS C C 13 177.269 0.008 . 1 . 787 . . 121 LYS C . 26541 1 609 . 1 1 121 121 LYS CA C 13 54.429 0.018 . 1 . 515 . . 121 LYS CA . 26541 1 610 . 1 1 121 121 LYS CB C 13 33.881 0.038 . 1 . 516 . . 121 LYS CB . 26541 1 611 . 1 1 121 121 LYS N N 15 125.381 0.011 . 1 . 175 . . 121 LYS N . 26541 1 612 . 1 1 122 122 ALA H H 1 9.770 0.003 . 1 . 121 . . 122 ALA H . 26541 1 613 . 1 1 122 122 ALA C C 13 177.861 0.001 . 1 . 788 . . 122 ALA C . 26541 1 614 . 1 1 122 122 ALA CA C 13 54.164 0.022 . 1 . 461 . . 122 ALA CA . 26541 1 615 . 1 1 122 122 ALA CB C 13 18.531 0.076 . 1 . 462 . . 122 ALA CB . 26541 1 616 . 1 1 122 122 ALA N N 15 128.993 0.02 . 1 . 122 . . 122 ALA N . 26541 1 617 . 1 1 123 123 GLY H H 1 8.976 0.002 . 1 . 165 . . 123 GLY H . 26541 1 618 . 1 1 123 123 GLY C C 13 174.061 0.024 . 1 . 789 . . 123 GLY C . 26541 1 619 . 1 1 123 123 GLY CA C 13 45.468 0.051 . 1 . 504 . . 123 GLY CA . 26541 1 620 . 1 1 123 123 GLY N N 15 111.804 0.02 . 1 . 166 . . 123 GLY N . 26541 1 621 . 1 1 124 124 SER H H 1 7.997 0.001 . 1 . 314 . . 124 SER H . 26541 1 622 . 1 1 124 124 SER C C 13 172.816 0.003 . 1 . 790 . . 124 SER C . 26541 1 623 . 1 1 124 124 SER CA C 13 57.954 0.075 . 1 . 620 . . 124 SER CA . 26541 1 624 . 1 1 124 124 SER CB C 13 65.389 0.011 . 1 . 621 . . 124 SER CB . 26541 1 625 . 1 1 124 124 SER N N 15 114.875 0.031 . 1 . 315 . . 124 SER N . 26541 1 626 . 1 1 125 125 LEU H H 1 8.182 0.003 . 1 . 213 . . 125 LEU H . 26541 1 627 . 1 1 125 125 LEU C C 13 177.498 0.009 . 1 . 791 . . 125 LEU C . 26541 1 628 . 1 1 125 125 LEU CA C 13 55.193 0.081 . 1 . 543 . . 125 LEU CA . 26541 1 629 . 1 1 125 125 LEU CB C 13 42.144 0.068 . 1 . 544 . . 125 LEU CB . 26541 1 630 . 1 1 125 125 LEU N N 15 123.719 0.027 . 1 . 214 . . 125 LEU N . 26541 1 631 . 1 1 126 126 ILE H H 1 9.016 0.006 . 1 . 202 . . 126 ILE H . 26541 1 632 . 1 1 126 126 ILE C C 13 175.537 0.007 . 1 . 792 . . 126 ILE C . 26541 1 633 . 1 1 126 126 ILE CA C 13 60.955 0.107 . 1 . 440 . . 126 ILE CA . 26541 1 634 . 1 1 126 126 ILE CB C 13 39.941 0.042 . 1 . 441 . . 126 ILE CB . 26541 1 635 . 1 1 126 126 ILE N N 15 119.630 0.04 . 1 . 203 . . 126 ILE N . 26541 1 636 . 1 1 127 127 ALA H H 1 7.631 0.003 . 1 . 23 . . 127 ALA H . 26541 1 637 . 1 1 127 127 ALA C C 13 174.689 0.003 . 1 . 793 . . 127 ALA C . 26541 1 638 . 1 1 127 127 ALA CA C 13 51.887 0.013 . 1 . 377 . . 127 ALA CA . 26541 1 639 . 1 1 127 127 ALA CB C 13 21.263 0.062 . 1 . 378 . . 127 ALA CB . 26541 1 640 . 1 1 127 127 ALA N N 15 120.143 0.049 . 1 . 24 . . 127 ALA N . 26541 1 641 . 1 1 128 128 VAL H H 1 8.473 0.001 . 1 . 39 . . 128 VAL H . 26541 1 642 . 1 1 128 128 VAL C C 13 176.058 0.009 . 1 . 794 . . 128 VAL C . 26541 1 643 . 1 1 128 128 VAL CA C 13 62.413 0.087 . 1 . 389 . . 128 VAL CA . 26541 1 644 . 1 1 128 128 VAL CB C 13 35.274 0.022 . 1 . 390 . . 128 VAL CB . 26541 1 645 . 1 1 128 128 VAL N N 15 118.998 0.036 . 1 . 40 . . 128 VAL N . 26541 1 646 . 1 1 129 129 LEU H H 1 9.334 0.003 . 1 . 347 . . 129 LEU H . 26541 1 647 . 1 1 129 129 LEU C C 13 174.399 0.018 . 1 . 795 . . 129 LEU C . 26541 1 648 . 1 1 129 129 LEU CA C 13 53.347 0.046 . 1 . 385 . . 129 LEU CA . 26541 1 649 . 1 1 129 129 LEU CB C 13 44.667 0.022 . 1 . 386 . . 129 LEU CB . 26541 1 650 . 1 1 129 129 LEU N N 15 128.491 0.015 . 1 . 348 . . 129 LEU N . 26541 1 651 . 1 1 130 130 ILE H H 1 9.004 0.003 . 1 . 125 . . 130 ILE H . 26541 1 652 . 1 1 130 130 ILE C C 13 173.944 0.008 . 1 . 796 . . 130 ILE C . 26541 1 653 . 1 1 130 130 ILE CA C 13 61.503 0.092 . 1 . 463 . . 130 ILE CA . 26541 1 654 . 1 1 130 130 ILE CB C 13 38.798 0.048 . 1 . 464 . . 130 ILE CB . 26541 1 655 . 1 1 130 130 ILE N N 15 121.695 0.012 . 1 . 126 . . 130 ILE N . 26541 1 656 . 1 1 131 131 LEU H H 1 9.284 0.003 . 1 . 286 . . 131 LEU H . 26541 1 657 . 1 1 131 131 LEU C C 13 174.609 0.008 . 1 . 797 . . 131 LEU C . 26541 1 658 . 1 1 131 131 LEU CA C 13 54.421 0.019 . 1 . 602 . . 131 LEU CA . 26541 1 659 . 1 1 131 131 LEU CB C 13 43.795 0.036 . 1 . 603 . . 131 LEU CB . 26541 1 660 . 1 1 131 131 LEU N N 15 134.610 0.021 . 1 . 287 . . 131 LEU N . 26541 1 661 . 1 1 132 132 ARG H H 1 8.975 0.003 . 1 . 312 . . 132 ARG H . 26541 1 662 . 1 1 132 132 ARG C C 13 173.797 0.003 . 1 . 798 . . 132 ARG C . 26541 1 663 . 1 1 132 132 ARG CA C 13 54.595 0.058 . 1 . 618 . . 132 ARG CA . 26541 1 664 . 1 1 132 132 ARG CB C 13 32.317 0.081 . 1 . 619 . . 132 ARG CB . 26541 1 665 . 1 1 132 132 ARG N N 15 129.932 0.026 . 1 . 313 . . 132 ARG N . 26541 1 666 . 1 1 133 133 GLN H H 1 9.403 0.003 . 1 . 262 . . 133 GLN H . 26541 1 667 . 1 1 133 133 GLN HE21 H 1 6.010 0.002 . 2 . 141 . . 133 GLN HE21 . 26541 1 668 . 1 1 133 133 GLN HE22 H 1 6.922 0.0 . 2 . 230 . . 133 GLN HE22 . 26541 1 669 . 1 1 133 133 GLN C C 13 173.415 0.017 . 1 . 799 . . 133 GLN C . 26541 1 670 . 1 1 133 133 GLN CA C 13 54.470 0.026 . 1 . 586 . . 133 GLN CA . 26541 1 671 . 1 1 133 133 GLN CB C 13 29.581 0.033 . 1 . 587 . . 133 GLN CB . 26541 1 672 . 1 1 133 133 GLN CD C 13 178.286 0.011 . 1 . 1715 . . 133 GLN CD . 26541 1 673 . 1 1 133 133 GLN N N 15 132.708 0.018 . 1 . 263 . . 133 GLN N . 26541 1 674 . 1 1 133 133 GLN NE2 N 15 110.161 0.0 . 1 . 142 . . 133 GLN NE2 . 26541 1 675 . 1 1 134 134 THR H H 1 8.795 0.003 . 1 . 239 . . 134 THR H . 26541 1 676 . 1 1 134 134 THR C C 13 174.836 0.023 . 1 . 800 . . 134 THR C . 26541 1 677 . 1 1 134 134 THR CA C 13 59.937 0.063 . 1 . 566 . . 134 THR CA . 26541 1 678 . 1 1 134 134 THR CB C 13 72.348 0.075 . 1 . 567 . . 134 THR CB . 26541 1 679 . 1 1 134 134 THR N N 15 117.756 0.013 . 1 . 240 . . 134 THR N . 26541 1 680 . 1 1 135 135 ASN H H 1 9.716 0.006 . 1 . 150 . . 135 ASN H . 26541 1 681 . 1 1 135 135 ASN HD21 H 1 7.715 0.006 . 2 . 342 . . 135 ASN HD21 . 26541 1 682 . 1 1 135 135 ASN HD22 H 1 7.559 0.004 . 2 . 178 . . 135 ASN HD22 . 26541 1 683 . 1 1 135 135 ASN C C 13 175.370 0.001 . 1 . 801 . . 135 ASN C . 26541 1 684 . 1 1 135 135 ASN CA C 13 54.249 0.04 . 1 . 483 . . 135 ASN CA . 26541 1 685 . 1 1 135 135 ASN CB C 13 41.810 0.056 . 1 . 484 . . 135 ASN CB . 26541 1 686 . 1 1 135 135 ASN CG C 13 177.841 0.001 . 1 . 1708 . . 135 ASN CG . 26541 1 687 . 1 1 135 135 ASN N N 15 117.675 0.022 . 1 . 151 . . 135 ASN N . 26541 1 688 . 1 1 135 135 ASN ND2 N 15 116.713 0.0 . 1 . 179 . . 135 ASN ND2 . 26541 1 689 . 1 1 136 136 ASN H H 1 8.263 0.001 . 1 . 159 . . 136 ASN H . 26541 1 690 . 1 1 136 136 ASN HD21 H 1 7.094 0.0 . 2 . 215 . . 136 ASN HD21 . 26541 1 691 . 1 1 136 136 ASN HD22 H 1 7.701 0.001 . 2 . 1717 . . 136 ASN HD22 . 26541 1 692 . 1 1 136 136 ASN C C 13 175.309 0.017 . 1 . 802 . . 136 ASN C . 26541 1 693 . 1 1 136 136 ASN CA C 13 52.321 0.07 . 1 . 489 . . 136 ASN CA . 26541 1 694 . 1 1 136 136 ASN CB C 13 38.424 0.028 . 1 . 490 . . 136 ASN CB . 26541 1 695 . 1 1 136 136 ASN CG C 13 178.566 0.034 . 1 . 1718 . . 136 ASN CG . 26541 1 696 . 1 1 136 136 ASN N N 15 115.866 0.013 . 1 . 160 . . 136 ASN N . 26541 1 697 . 1 1 136 136 ASN ND2 N 15 112.158 0.004 . 1 . 1700 . . 136 ASN ND2 . 26541 1 698 . 1 1 137 137 TYR H H 1 9.152 0.003 . 1 . 290 . . 137 TYR H . 26541 1 699 . 1 1 137 137 TYR C C 13 174.313 0.024 . 1 . 803 . . 137 TYR C . 26541 1 700 . 1 1 137 137 TYR CA C 13 58.841 0.041 . 1 . 606 . . 137 TYR CA . 26541 1 701 . 1 1 137 137 TYR CB C 13 43.994 0.072 . 1 . 607 . . 137 TYR CB . 26541 1 702 . 1 1 137 137 TYR N N 15 122.996 0.06 . 1 . 291 . . 137 TYR N . 26541 1 703 . 1 1 138 138 ASN H H 1 9.352 0.004 . 1 . 133 . . 138 ASN H . 26541 1 704 . 1 1 138 138 ASN HD21 H 1 6.906 0.003 . 2 . 31 . . 138 ASN HD21 . 26541 1 705 . 1 1 138 138 ASN HD22 H 1 7.625 0.004 . 2 . 152 . . 138 ASN HD22 . 26541 1 706 . 1 1 138 138 ASN C C 13 175.719 0.016 . 1 . 804 . . 138 ASN C . 26541 1 707 . 1 1 138 138 ASN CA C 13 51.819 0.038 . 1 . 469 . . 138 ASN CA . 26541 1 708 . 1 1 138 138 ASN CB C 13 38.992 0.063 . 1 . 470 . . 138 ASN CB . 26541 1 709 . 1 1 138 138 ASN CG C 13 177.029 0.006 . 1 . 1707 . . 138 ASN CG . 26541 1 710 . 1 1 138 138 ASN N N 15 121.334 0.05 . 1 . 134 . . 138 ASN N . 26541 1 711 . 1 1 138 138 ASN ND2 N 15 111.295 0.004 . 1 . 32 . . 138 ASN ND2 . 26541 1 712 . 1 1 139 139 SER H H 1 7.778 0.005 . 1 . 224 . . 139 SER H . 26541 1 713 . 1 1 139 139 SER C C 13 174.388 0.011 . 1 . 805 . . 139 SER C . 26541 1 714 . 1 1 139 139 SER CA C 13 57.805 0.09 . 1 . 375 . . 139 SER CA . 26541 1 715 . 1 1 139 139 SER CB C 13 63.558 0.081 . 1 . 376 . . 139 SER CB . 26541 1 716 . 1 1 139 139 SER N N 15 111.578 0.031 . 1 . 225 . . 139 SER N . 26541 1 717 . 1 1 140 140 ASP H H 1 7.675 0.002 . 1 . 111 . . 140 ASP H . 26541 1 718 . 1 1 140 140 ASP C C 13 175.350 0.005 . 1 . 806 . . 140 ASP C . 26541 1 719 . 1 1 140 140 ASP CA C 13 55.816 0.057 . 1 . 456 . . 140 ASP CA . 26541 1 720 . 1 1 140 140 ASP CB C 13 40.903 0.005 . 1 . 457 . . 140 ASP CB . 26541 1 721 . 1 1 140 140 ASP N N 15 124.119 0.048 . 1 . 112 . . 140 ASP N . 26541 1 722 . 1 1 141 141 ASP H H 1 6.605 0.006 . 1 . 69 . . 141 ASP H . 26541 1 723 . 1 1 141 141 ASP C C 13 175.122 0.006 . 1 . 807 . . 141 ASP C . 26541 1 724 . 1 1 141 141 ASP CA C 13 53.177 0.082 . 1 . 419 . . 141 ASP CA . 26541 1 725 . 1 1 141 141 ASP CB C 13 40.061 0.037 . 1 . 420 . . 141 ASP CB . 26541 1 726 . 1 1 141 141 ASP N N 15 121.697 0.02 . 1 . 70 . . 141 ASP N . 26541 1 727 . 1 1 142 142 PHE H H 1 8.915 0.003 . 1 . 3 . . 142 PHE H . 26541 1 728 . 1 1 142 142 PHE C C 13 175.089 0.009 . 1 . 808 . . 142 PHE C . 26541 1 729 . 1 1 142 142 PHE CA C 13 54.673 0.016 . 1 . 357 . . 142 PHE CA . 26541 1 730 . 1 1 142 142 PHE CB C 13 43.111 0.024 . 1 . 360 . . 142 PHE CB . 26541 1 731 . 1 1 142 142 PHE N N 15 123.160 0.023 . 1 . 4 . . 142 PHE N . 26541 1 732 . 1 1 143 143 GLN H H 1 8.761 0.002 . 1 . 247 . . 143 GLN H . 26541 1 733 . 1 1 143 143 GLN HE21 H 1 6.534 0.005 . 2 . 87 . . 143 GLN HE21 . 26541 1 734 . 1 1 143 143 GLN HE22 H 1 7.684 0.001 . 2 . 147 . . 143 GLN HE22 . 26541 1 735 . 1 1 143 143 GLN C C 13 174.811 0.008 . 1 . 809 . . 143 GLN C . 26541 1 736 . 1 1 143 143 GLN CA C 13 54.752 0.07 . 1 . 884 . . 143 GLN CA . 26541 1 737 . 1 1 143 143 GLN CB C 13 31.170 0.062 . 1 . 573 . . 143 GLN CB . 26541 1 738 . 1 1 143 143 GLN CG C 13 34.215 0.031 . 1 . 1015 . . 143 GLN CG . 26541 1 739 . 1 1 143 143 GLN CD C 13 180.241 0.015 . 1 . 1702 . . 143 GLN CD . 26541 1 740 . 1 1 143 143 GLN N N 15 118.031 0.01 . 1 . 248 . . 143 GLN N . 26541 1 741 . 1 1 143 143 GLN NE2 N 15 112.170 0.001 . 1 . 88 . . 143 GLN NE2 . 26541 1 742 . 1 1 144 144 PHE H H 1 9.863 0.004 . 1 . 148 . . 144 PHE H . 26541 1 743 . 1 1 144 144 PHE C C 13 172.375 0.003 . 1 . 810 . . 144 PHE C . 26541 1 744 . 1 1 144 144 PHE CA C 13 56.457 0.052 . 1 . 481 . . 144 PHE CA . 26541 1 745 . 1 1 144 144 PHE CB C 13 39.723 0.022 . 1 . 482 . . 144 PHE CB . 26541 1 746 . 1 1 144 144 PHE N N 15 127.270 0.03 . 1 . 149 . . 144 PHE N . 26541 1 747 . 1 1 145 145 VAL H H 1 8.708 0.003 . 1 . 65 . . 145 VAL H . 26541 1 748 . 1 1 145 145 VAL C C 13 173.158 0.002 . 1 . 811 . . 145 VAL C . 26541 1 749 . 1 1 145 145 VAL CA C 13 63.047 0.075 . 1 . 415 . . 145 VAL CA . 26541 1 750 . 1 1 145 145 VAL CB C 13 32.162 0.005 . 1 . 416 . . 145 VAL CB . 26541 1 751 . 1 1 145 145 VAL N N 15 125.147 0.028 . 1 . 66 . . 145 VAL N . 26541 1 752 . 1 1 146 146 TRP H H 1 8.701 0.002 . 1 . 328 . . 146 TRP H . 26541 1 753 . 1 1 146 146 TRP HE1 H 1 7.009 . . 1 . 5 . . 146 TRP HE1 . 26541 1 754 . 1 1 146 146 TRP C C 13 174.631 0.005 . 1 . 812 . . 146 TRP C . 26541 1 755 . 1 1 146 146 TRP CA C 13 53.991 0.02 . 1 . 631 . . 146 TRP CA . 26541 1 756 . 1 1 146 146 TRP CB C 13 30.070 0.039 . 1 . 632 . . 146 TRP CB . 26541 1 757 . 1 1 146 146 TRP N N 15 126.648 0.041 . 1 . 329 . . 146 TRP N . 26541 1 758 . 1 1 146 146 TRP NE1 N 15 122.557 . . 1 . 6 . . 146 TRP NE1 . 26541 1 759 . 1 1 147 147 ASN H H 1 8.935 0.003 . 1 . 79 . . 147 ASN H . 26541 1 760 . 1 1 147 147 ASN HD21 H 1 6.599 0.001 . 2 . 253 . . 147 ASN HD21 . 26541 1 761 . 1 1 147 147 ASN HD22 H 1 6.226 0.001 . 2 . 101 . . 147 ASN HD22 . 26541 1 762 . 1 1 147 147 ASN C C 13 172.928 0.005 . 1 . 813 . . 147 ASN C . 26541 1 763 . 1 1 147 147 ASN CA C 13 52.966 0.066 . 1 . 427 . . 147 ASN CA . 26541 1 764 . 1 1 147 147 ASN CB C 13 39.920 0.064 . 1 . 429 . . 147 ASN CB . 26541 1 765 . 1 1 147 147 ASN CG C 13 175.187 0.012 . 1 . 1712 . . 147 ASN CG . 26541 1 766 . 1 1 147 147 ASN N N 15 124.870 0.021 . 1 . 80 . . 147 ASN N . 26541 1 767 . 1 1 147 147 ASN ND2 N 15 110.551 0.01 . 1 . 102 . . 147 ASN ND2 . 26541 1 768 . 1 1 148 148 ILE H H 1 9.156 0.002 . 1 . 288 . . 148 ILE H . 26541 1 769 . 1 1 148 148 ILE C C 13 173.669 0.009 . 1 . 814 . . 148 ILE C . 26541 1 770 . 1 1 148 148 ILE CA C 13 58.891 0.067 . 1 . 604 . . 148 ILE CA . 26541 1 771 . 1 1 148 148 ILE CB C 13 35.730 0.048 . 1 . 605 . . 148 ILE CB . 26541 1 772 . 1 1 148 148 ILE N N 15 124.491 0.017 . 1 . 289 . . 148 ILE N . 26541 1 773 . 1 1 149 149 TYR H H 1 9.248 0.004 . 1 . 72 . . 149 TYR H . 26541 1 774 . 1 1 149 149 TYR C C 13 175.362 0.006 . 1 . 815 . . 149 TYR C . 26541 1 775 . 1 1 149 149 TYR CA C 13 56.333 0.082 . 1 . 421 . . 149 TYR CA . 26541 1 776 . 1 1 149 149 TYR CB C 13 42.296 0.024 . 1 . 422 . . 149 TYR CB . 26541 1 777 . 1 1 149 149 TYR N N 15 127.266 0.027 . 1 . 73 . . 149 TYR N . 26541 1 778 . 1 1 150 150 ALA H H 1 8.496 0.002 . 1 . 495 . . 150 ALA H . 26541 1 779 . 1 1 150 150 ALA C C 13 179.237 0.002 . 1 . 816 . . 150 ALA C . 26541 1 780 . 1 1 150 150 ALA CA C 13 51.442 0.026 . 1 . 650 . . 150 ALA CA . 26541 1 781 . 1 1 150 150 ALA CB C 13 21.022 0.079 . 1 . 654 . . 150 ALA CB . 26541 1 782 . 1 1 150 150 ALA N N 15 122.228 0.024 . 1 . 496 . . 150 ALA N . 26541 1 783 . 1 1 151 151 ASN H H 1 9.051 0.002 . 1 . 99 . . 151 ASN H . 26541 1 784 . 1 1 151 151 ASN HD21 H 1 6.475 0.004 . 2 . 333 . . 151 ASN HD21 . 26541 1 785 . 1 1 151 151 ASN HD22 H 1 7.318 0.002 . 2 . 274 . . 151 ASN HD22 . 26541 1 786 . 1 1 151 151 ASN C C 13 174.782 0.004 . 1 . 817 . . 151 ASN C . 26541 1 787 . 1 1 151 151 ASN CA C 13 53.111 0.087 . 1 . 438 . . 151 ASN CA . 26541 1 788 . 1 1 151 151 ASN CB C 13 39.447 0.045 . 1 . 439 . . 151 ASN CB . 26541 1 789 . 1 1 151 151 ASN CG C 13 175.427 0.017 . 1 . 1720 . . 151 ASN CG . 26541 1 790 . 1 1 151 151 ASN N N 15 119.998 0.016 . 1 . 100 . . 151 ASN N . 26541 1 791 . 1 1 151 151 ASN ND2 N 15 109.287 0.001 . 1 . 275 . . 151 ASN ND2 . 26541 1 792 . 1 1 152 152 ASN H H 1 7.313 0.002 . 1 . 237 . . 152 ASN H . 26541 1 793 . 1 1 152 152 ASN HD21 H 1 7.087 0.003 . 2 . 74 . . 152 ASN HD21 . 26541 1 794 . 1 1 152 152 ASN HD22 H 1 7.158 0.002 . 2 . 9 . . 152 ASN HD22 . 26541 1 795 . 1 1 152 152 ASN C C 13 170.990 0.009 . 1 . 818 . . 152 ASN C . 26541 1 796 . 1 1 152 152 ASN CA C 13 52.171 0.047 . 1 . 564 . . 152 ASN CA . 26541 1 797 . 1 1 152 152 ASN CB C 13 41.840 0.032 . 1 . 565 . . 152 ASN CB . 26541 1 798 . 1 1 152 152 ASN CG C 13 176.337 0.005 . 1 . 1706 . . 152 ASN CG . 26541 1 799 . 1 1 152 152 ASN N N 15 110.829 0.026 . 1 . 238 . . 152 ASN N . 26541 1 800 . 1 1 152 152 ASN ND2 N 15 114.866 0.002 . 1 . 10 . . 152 ASN ND2 . 26541 1 801 . 1 1 153 153 ASP H H 1 8.409 0.001 . 1 . 192 . . 153 ASP H . 26541 1 802 . 1 1 153 153 ASP C C 13 177.780 0.005 . 1 . 819 . . 153 ASP C . 26541 1 803 . 1 1 153 153 ASP CA C 13 53.852 0.042 . 1 . 534 . . 153 ASP CA . 26541 1 804 . 1 1 153 153 ASP CB C 13 42.077 0.035 . 1 . 665 . . 153 ASP CB . 26541 1 805 . 1 1 153 153 ASP N N 15 117.123 0.033 . 1 . 193 . . 153 ASP N . 26541 1 806 . 1 1 154 154 VAL H H 1 8.749 0.002 . 1 . 340 . . 154 VAL H . 26541 1 807 . 1 1 154 154 VAL C C 13 175.226 0.0 . 1 . 820 . . 154 VAL C . 26541 1 808 . 1 1 154 154 VAL CA C 13 61.736 0.024 . 1 . 643 . . 154 VAL CA . 26541 1 809 . 1 1 154 154 VAL CB C 13 35.169 0.028 . 1 . 644 . . 154 VAL CB . 26541 1 810 . 1 1 154 154 VAL N N 15 121.095 0.027 . 1 . 341 . . 154 VAL N . 26541 1 811 . 1 1 155 155 VAL H H 1 8.630 0.002 . 1 . 231 . . 155 VAL H . 26541 1 812 . 1 1 155 155 VAL C C 13 174.380 0.009 . 1 . 821 . . 155 VAL C . 26541 1 813 . 1 1 155 155 VAL CA C 13 60.629 0.028 . 1 . 556 . . 155 VAL CA . 26541 1 814 . 1 1 155 155 VAL CB C 13 34.683 0.057 . 1 . 557 . . 155 VAL CB . 26541 1 815 . 1 1 155 155 VAL N N 15 128.403 0.03 . 1 . 232 . . 155 VAL N . 26541 1 816 . 1 1 156 156 VAL H H 1 8.426 0.001 . 1 . 320 . . 156 VAL H . 26541 1 817 . 1 1 156 156 VAL C C 13 175.106 . . 1 . 822 . . 156 VAL C . 26541 1 818 . 1 1 156 156 VAL CA C 13 57.590 0.009 . 1 . 626 . . 156 VAL CA . 26541 1 819 . 1 1 156 156 VAL CB C 13 33.808 . . 1 . 627 . . 156 VAL CB . 26541 1 820 . 1 1 156 156 VAL N N 15 126.838 0.025 . 1 . 321 . . 156 VAL N . 26541 1 821 . 1 1 157 157 PRO C C 13 176.613 0.008 . 1 . 823 . . 157 PRO C . 26541 1 822 . 1 1 157 157 PRO CA C 13 63.013 0.075 . 1 . 885 . . 157 PRO CA . 26541 1 823 . 1 1 157 157 PRO CB C 13 32.415 0.074 . 1 . 886 . . 157 PRO CB . 26541 1 824 . 1 1 158 158 THR H H 1 8.128 0.001 . 1 . 107 . . 158 THR H . 26541 1 825 . 1 1 158 158 THR C C 13 175.057 0.007 . 1 . 824 . . 158 THR C . 26541 1 826 . 1 1 158 158 THR CA C 13 61.582 0.06 . 1 . 446 . . 158 THR CA . 26541 1 827 . 1 1 158 158 THR CB C 13 70.006 0.006 . 1 . 447 . . 158 THR CB . 26541 1 828 . 1 1 158 158 THR N N 15 113.949 0.03 . 1 . 108 . . 158 THR N . 26541 1 829 . 1 1 159 159 GLY H H 1 8.312 0.001 . 1 . 81 . . 159 GLY H . 26541 1 830 . 1 1 159 159 GLY C C 13 173.710 0.006 . 1 . 825 . . 159 GLY C . 26541 1 831 . 1 1 159 159 GLY CA C 13 45.186 0.022 . 1 . 430 . . 159 GLY CA . 26541 1 832 . 1 1 159 159 GLY N N 15 110.766 0.012 . 1 . 82 . . 159 GLY N . 26541 1 833 . 1 1 160 160 LEU H H 1 8.108 0.0 . 1 . 153 . . 160 LEU H . 26541 1 834 . 1 1 160 160 LEU C C 13 177.095 0.004 . 1 . 826 . . 160 LEU C . 26541 1 835 . 1 1 160 160 LEU CA C 13 55.069 0.009 . 1 . 401 . . 160 LEU CA . 26541 1 836 . 1 1 160 160 LEU CB C 13 42.420 0.024 . 1 . 402 . . 160 LEU CB . 26541 1 837 . 1 1 160 160 LEU N N 15 121.722 0.008 . 1 . 154 . . 160 LEU N . 26541 1 838 . 1 1 161 161 VAL H H 1 8.043 0.001 . 1 . 91 . . 161 VAL H . 26541 1 839 . 1 1 161 161 VAL C C 13 174.311 . . 1 . 827 . . 161 VAL C . 26541 1 840 . 1 1 161 161 VAL CA C 13 59.721 0.009 . 1 . 399 . . 161 VAL CA . 26541 1 841 . 1 1 161 161 VAL CB C 13 32.539 . . 1 . 400 . . 161 VAL CB . 26541 1 842 . 1 1 161 161 VAL N N 15 122.669 0.038 . 1 . 92 . . 161 VAL N . 26541 1 843 . 1 1 162 162 PRO C C 13 176.908 . . 1 . 828 . . 162 PRO C . 26541 1 844 . 1 1 162 162 PRO CA C 13 63.052 0.057 . 1 . 888 . . 162 PRO CA . 26541 1 845 . 1 1 162 162 PRO CB C 13 31.950 0.099 . 1 . 887 . . 162 PRO CB . 26541 1 846 . 1 1 163 163 ARG H H 1 8.416 0.001 . 1 . 499 . . 163 ARG H . 26541 1 847 . 1 1 163 163 ARG C C 13 177.006 0.017 . 1 . 829 . . 163 ARG C . 26541 1 848 . 1 1 163 163 ARG CA C 13 56.462 0.029 . 1 . 652 . . 163 ARG CA . 26541 1 849 . 1 1 163 163 ARG CB C 13 30.747 0.07 . 1 . 656 . . 163 ARG CB . 26541 1 850 . 1 1 163 163 ARG N N 15 121.995 0.006 . 1 . 500 . . 163 ARG N . 26541 1 851 . 1 1 164 164 GLY H H 1 8.438 0.007 . 1 . 157 . . 164 GLY H . 26541 1 852 . 1 1 164 164 GLY C C 13 174.142 0.003 . 1 . 830 . . 164 GLY C . 26541 1 853 . 1 1 164 164 GLY CA C 13 45.210 0.025 . 1 . 486 . . 164 GLY CA . 26541 1 854 . 1 1 164 164 GLY N N 15 110.170 0.026 . 1 . 158 . . 164 GLY N . 26541 1 855 . 1 1 165 165 SER H H 1 8.125 0.003 . 1 . 170 . . 165 SER H . 26541 1 856 . 1 1 165 165 SER C C 13 174.677 0.002 . 1 . 831 . . 165 SER C . 26541 1 857 . 1 1 165 165 SER CA C 13 58.485 0.034 . 1 . 507 . . 165 SER CA . 26541 1 858 . 1 1 165 165 SER CB C 13 63.776 0.001 . 1 . 508 . . 165 SER CB . 26541 1 859 . 1 1 165 165 SER N N 15 115.492 0.01 . 1 . 171 . . 165 SER N . 26541 1 860 . 1 1 166 166 LEU H H 1 8.246 0.001 . 1 . 218 . . 166 LEU H . 26541 1 861 . 1 1 166 166 LEU C C 13 177.336 0.012 . 1 . 832 . . 166 LEU C . 26541 1 862 . 1 1 166 166 LEU CA C 13 55.300 0.035 . 1 . 542 . . 166 LEU CA . 26541 1 863 . 1 1 166 166 LEU CB C 13 42.073 0.016 . 1 . 546 . . 166 LEU CB . 26541 1 864 . 1 1 166 166 LEU N N 15 123.667 0.008 . 1 . 219 . . 166 LEU N . 26541 1 865 . 1 1 167 167 GLU H H 1 8.189 0.0 . 1 . 258 . . 167 GLU H . 26541 1 866 . 1 1 167 167 GLU C C 13 176.124 0.01 . 1 . 833 . . 167 GLU C . 26541 1 867 . 1 1 167 167 GLU CA C 13 56.705 0.027 . 1 . 582 . . 167 GLU CA . 26541 1 868 . 1 1 167 167 GLU CB C 13 30.200 0.035 . 1 . 583 . . 167 GLU CB . 26541 1 869 . 1 1 167 167 GLU N N 15 120.619 0.014 . 1 . 259 . . 167 GLU N . 26541 1 870 . 1 1 168 168 HIS H H 1 8.089 0.003 . 1 . 479 . . 168 HIS H . 26541 1 871 . 1 1 168 168 HIS C C 13 175.119 . . 1 . 834 . . 168 HIS C . 26541 1 872 . 1 1 168 168 HIS CA C 13 56.222 0.021 . 1 . 662 . . 168 HIS CA . 26541 1 873 . 1 1 168 168 HIS CB C 13 30.637 . . 1 . 667 . . 168 HIS CB . 26541 1 874 . 1 1 168 168 HIS N N 15 119.758 0.01 . 1 . 480 . . 168 HIS N . 26541 1 stop_ save_