data_19770 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19770 _Entry.Title ; Backbone NMR Assignment of Humicola insolens cutinase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-06 _Entry.Accession_date 2014-02-06 _Entry.Last_release_date 2014-02-06 _Entry.Original_release_date 2014-02-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Reinhard Wimmer . . . . 19770 2 David Kold . . . . 19770 3 Allan Svendsen . . . . 19770 4 Evamaria Petersen . . . . 19770 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19770 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 364 19770 '15N chemical shifts' 156 19770 '1H chemical shifts' 283 19770 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 1 . . 2021-12-07 . original BMRB . 19770 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19770 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 24832484 _Citation.DOI 10.1002/pro.2489 _Citation.Full_citation . _Citation.Title ; Thermodynamic and structural investigation of the specific SDS binding of Humicola insolens cutinase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 23 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 1023 _Citation.Page_last 1035 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Kold . . . . 19770 1 2 Zbigniew Dauter . . . . 19770 1 3 Anne Laustsen . K. . . 19770 1 4 Andrzej Brzozowski . M. . . 19770 1 5 Johan Turkenburg . P. . . 19770 1 6 Anders Nielsen . D. . . 19770 1 7 Heidi Koldsoe . . . . 19770 1 8 Evamaria Petersen . . . . 19770 1 9 Birgit Schioett . . . . 19770 1 10 Leonardo 'De Maria' . . . . 19770 1 11 Keith Wilson . S. . . 19770 1 12 Allan Svendsen . . . . 19770 1 13 Reinhard Wimmer . . . . 19770 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID esterase 19770 1 'protein-detergent interaction' 19770 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19770 _Assembly.ID 1 _Assembly.Name cutinase _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cutinase 1 $cutinase A . yes native no no . . . 19770 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_asym_ID_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_asym_ID_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 cutinase 1 CYS 17 17 SG . 1 cutinase 1 CYS 94 94 SG . cutinase . 17 CYS SG . cutinase . 94 CYS SG 19770 1 2 disulfide single . 1 cutinase 1 CYS 156 156 SG . 1 cutinase 1 CYS 163 163 SG . cutinase . 156 CYS SG . cutinase . 163 CYS SG 19770 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cutinase _Entity.Sf_category entity _Entity.Sf_framecode cutinase _Entity.Entry_ID 19770 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cutinase _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XLGAIENGLESGSANACPDA ILIFARGSTEPGNMGITVGP ALANGLESHIRNIWIQGVGG PYDAALATNFLPRGTSQANI DEGKRLFALANQKCPNTPVV AGGYSQGAALIAAAVSELSG AVKEQVKGVALFGYTQNLQN RGGIPNYPRERTKVFCNVGD AVCTGTLIITPAHLSYTIEA RGEAARFLRDRIRA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residue GLU 1 was converted into pyroglutamate when expressing the protein in minimal media in E.coli' _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 194 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.1.1.74 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PCA . 19770 1 2 2 LEU . 19770 1 3 3 GLY . 19770 1 4 4 ALA . 19770 1 5 5 ILE . 19770 1 6 6 GLU . 19770 1 7 7 ASN . 19770 1 8 8 GLY . 19770 1 9 9 LEU . 19770 1 10 10 GLU . 19770 1 11 11 SER . 19770 1 12 12 GLY . 19770 1 13 13 SER . 19770 1 14 14 ALA . 19770 1 15 15 ASN . 19770 1 16 16 ALA . 19770 1 17 17 CYS . 19770 1 18 18 PRO . 19770 1 19 19 ASP . 19770 1 20 20 ALA . 19770 1 21 21 ILE . 19770 1 22 22 LEU . 19770 1 23 23 ILE . 19770 1 24 24 PHE . 19770 1 25 25 ALA . 19770 1 26 26 ARG . 19770 1 27 27 GLY . 19770 1 28 28 SER . 19770 1 29 29 THR . 19770 1 30 30 GLU . 19770 1 31 31 PRO . 19770 1 32 32 GLY . 19770 1 33 33 ASN . 19770 1 34 34 MET . 19770 1 35 35 GLY . 19770 1 36 36 ILE . 19770 1 37 37 THR . 19770 1 38 38 VAL . 19770 1 39 39 GLY . 19770 1 40 40 PRO . 19770 1 41 41 ALA . 19770 1 42 42 LEU . 19770 1 43 43 ALA . 19770 1 44 44 ASN . 19770 1 45 45 GLY . 19770 1 46 46 LEU . 19770 1 47 47 GLU . 19770 1 48 48 SER . 19770 1 49 49 HIS . 19770 1 50 50 ILE . 19770 1 51 51 ARG . 19770 1 52 52 ASN . 19770 1 53 53 ILE . 19770 1 54 54 TRP . 19770 1 55 55 ILE . 19770 1 56 56 GLN . 19770 1 57 57 GLY . 19770 1 58 58 VAL . 19770 1 59 59 GLY . 19770 1 60 60 GLY . 19770 1 61 61 PRO . 19770 1 62 62 TYR . 19770 1 63 63 ASP . 19770 1 64 64 ALA . 19770 1 65 65 ALA . 19770 1 66 66 LEU . 19770 1 67 67 ALA . 19770 1 68 68 THR . 19770 1 69 69 ASN . 19770 1 70 70 PHE . 19770 1 71 71 LEU . 19770 1 72 72 PRO . 19770 1 73 73 ARG . 19770 1 74 74 GLY . 19770 1 75 75 THR . 19770 1 76 76 SER . 19770 1 77 77 GLN . 19770 1 78 78 ALA . 19770 1 79 79 ASN . 19770 1 80 80 ILE . 19770 1 81 81 ASP . 19770 1 82 82 GLU . 19770 1 83 83 GLY . 19770 1 84 84 LYS . 19770 1 85 85 ARG . 19770 1 86 86 LEU . 19770 1 87 87 PHE . 19770 1 88 88 ALA . 19770 1 89 89 LEU . 19770 1 90 90 ALA . 19770 1 91 91 ASN . 19770 1 92 92 GLN . 19770 1 93 93 LYS . 19770 1 94 94 CYS . 19770 1 95 95 PRO . 19770 1 96 96 ASN . 19770 1 97 97 THR . 19770 1 98 98 PRO . 19770 1 99 99 VAL . 19770 1 100 100 VAL . 19770 1 101 101 ALA . 19770 1 102 102 GLY . 19770 1 103 103 GLY . 19770 1 104 104 TYR . 19770 1 105 105 SER . 19770 1 106 106 GLN . 19770 1 107 107 GLY . 19770 1 108 108 ALA . 19770 1 109 109 ALA . 19770 1 110 110 LEU . 19770 1 111 111 ILE . 19770 1 112 112 ALA . 19770 1 113 113 ALA . 19770 1 114 114 ALA . 19770 1 115 115 VAL . 19770 1 116 116 SER . 19770 1 117 117 GLU . 19770 1 118 118 LEU . 19770 1 119 119 SER . 19770 1 120 120 GLY . 19770 1 121 121 ALA . 19770 1 122 122 VAL . 19770 1 123 123 LYS . 19770 1 124 124 GLU . 19770 1 125 125 GLN . 19770 1 126 126 VAL . 19770 1 127 127 LYS . 19770 1 128 128 GLY . 19770 1 129 129 VAL . 19770 1 130 130 ALA . 19770 1 131 131 LEU . 19770 1 132 132 PHE . 19770 1 133 133 GLY . 19770 1 134 134 TYR . 19770 1 135 135 THR . 19770 1 136 136 GLN . 19770 1 137 137 ASN . 19770 1 138 138 LEU . 19770 1 139 139 GLN . 19770 1 140 140 ASN . 19770 1 141 141 ARG . 19770 1 142 142 GLY . 19770 1 143 143 GLY . 19770 1 144 144 ILE . 19770 1 145 145 PRO . 19770 1 146 146 ASN . 19770 1 147 147 TYR . 19770 1 148 148 PRO . 19770 1 149 149 ARG . 19770 1 150 150 GLU . 19770 1 151 151 ARG . 19770 1 152 152 THR . 19770 1 153 153 LYS . 19770 1 154 154 VAL . 19770 1 155 155 PHE . 19770 1 156 156 CYS . 19770 1 157 157 ASN . 19770 1 158 158 VAL . 19770 1 159 159 GLY . 19770 1 160 160 ASP . 19770 1 161 161 ALA . 19770 1 162 162 VAL . 19770 1 163 163 CYS . 19770 1 164 164 THR . 19770 1 165 165 GLY . 19770 1 166 166 THR . 19770 1 167 167 LEU . 19770 1 168 168 ILE . 19770 1 169 169 ILE . 19770 1 170 170 THR . 19770 1 171 171 PRO . 19770 1 172 172 ALA . 19770 1 173 173 HIS . 19770 1 174 174 LEU . 19770 1 175 175 SER . 19770 1 176 176 TYR . 19770 1 177 177 THR . 19770 1 178 178 ILE . 19770 1 179 179 GLU . 19770 1 180 180 ALA . 19770 1 181 181 ARG . 19770 1 182 182 GLY . 19770 1 183 183 GLU . 19770 1 184 184 ALA . 19770 1 185 185 ALA . 19770 1 186 186 ARG . 19770 1 187 187 PHE . 19770 1 188 188 LEU . 19770 1 189 189 ARG . 19770 1 190 190 ASP . 19770 1 191 191 ARG . 19770 1 192 192 ILE . 19770 1 193 193 ARG . 19770 1 194 194 ALA . 19770 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 . PCA 1 1 19770 1 . LEU 2 2 19770 1 . GLY 3 3 19770 1 . ALA 4 4 19770 1 . ILE 5 5 19770 1 . GLU 6 6 19770 1 . ASN 7 7 19770 1 . GLY 8 8 19770 1 . LEU 9 9 19770 1 . GLU 10 10 19770 1 . SER 11 11 19770 1 . GLY 12 12 19770 1 . SER 13 13 19770 1 . ALA 14 14 19770 1 . ASN 15 15 19770 1 . ALA 16 16 19770 1 . CYS 17 17 19770 1 . PRO 18 18 19770 1 . ASP 19 19 19770 1 . ALA 20 20 19770 1 . ILE 21 21 19770 1 . LEU 22 22 19770 1 . ILE 23 23 19770 1 . PHE 24 24 19770 1 . ALA 25 25 19770 1 . ARG 26 26 19770 1 . GLY 27 27 19770 1 . SER 28 28 19770 1 . THR 29 29 19770 1 . GLU 30 30 19770 1 . PRO 31 31 19770 1 . GLY 32 32 19770 1 . ASN 33 33 19770 1 . MET 34 34 19770 1 . GLY 35 35 19770 1 . ILE 36 36 19770 1 . THR 37 37 19770 1 . VAL 38 38 19770 1 . GLY 39 39 19770 1 . PRO 40 40 19770 1 . ALA 41 41 19770 1 . LEU 42 42 19770 1 . ALA 43 43 19770 1 . ASN 44 44 19770 1 . GLY 45 45 19770 1 . LEU 46 46 19770 1 . GLU 47 47 19770 1 . SER 48 48 19770 1 . HIS 49 49 19770 1 . ILE 50 50 19770 1 . ARG 51 51 19770 1 . ASN 52 52 19770 1 . ILE 53 53 19770 1 . TRP 54 54 19770 1 . ILE 55 55 19770 1 . GLN 56 56 19770 1 . GLY 57 57 19770 1 . VAL 58 58 19770 1 . GLY 59 59 19770 1 . GLY 60 60 19770 1 . PRO 61 61 19770 1 . TYR 62 62 19770 1 . ASP 63 63 19770 1 . ALA 64 64 19770 1 . ALA 65 65 19770 1 . LEU 66 66 19770 1 . ALA 67 67 19770 1 . THR 68 68 19770 1 . ASN 69 69 19770 1 . PHE 70 70 19770 1 . LEU 71 71 19770 1 . PRO 72 72 19770 1 . ARG 73 73 19770 1 . GLY 74 74 19770 1 . THR 75 75 19770 1 . SER 76 76 19770 1 . GLN 77 77 19770 1 . ALA 78 78 19770 1 . ASN 79 79 19770 1 . ILE 80 80 19770 1 . ASP 81 81 19770 1 . GLU 82 82 19770 1 . GLY 83 83 19770 1 . LYS 84 84 19770 1 . ARG 85 85 19770 1 . LEU 86 86 19770 1 . PHE 87 87 19770 1 . ALA 88 88 19770 1 . LEU 89 89 19770 1 . ALA 90 90 19770 1 . ASN 91 91 19770 1 . GLN 92 92 19770 1 . LYS 93 93 19770 1 . CYS 94 94 19770 1 . PRO 95 95 19770 1 . ASN 96 96 19770 1 . THR 97 97 19770 1 . PRO 98 98 19770 1 . VAL 99 99 19770 1 . VAL 100 100 19770 1 . ALA 101 101 19770 1 . GLY 102 102 19770 1 . GLY 103 103 19770 1 . TYR 104 104 19770 1 . SER 105 105 19770 1 . GLN 106 106 19770 1 . GLY 107 107 19770 1 . ALA 108 108 19770 1 . ALA 109 109 19770 1 . LEU 110 110 19770 1 . ILE 111 111 19770 1 . ALA 112 112 19770 1 . ALA 113 113 19770 1 . ALA 114 114 19770 1 . VAL 115 115 19770 1 . SER 116 116 19770 1 . GLU 117 117 19770 1 . LEU 118 118 19770 1 . SER 119 119 19770 1 . GLY 120 120 19770 1 . ALA 121 121 19770 1 . VAL 122 122 19770 1 . LYS 123 123 19770 1 . GLU 124 124 19770 1 . GLN 125 125 19770 1 . VAL 126 126 19770 1 . LYS 127 127 19770 1 . GLY 128 128 19770 1 . VAL 129 129 19770 1 . ALA 130 130 19770 1 . LEU 131 131 19770 1 . PHE 132 132 19770 1 . GLY 133 133 19770 1 . TYR 134 134 19770 1 . THR 135 135 19770 1 . GLN 136 136 19770 1 . ASN 137 137 19770 1 . LEU 138 138 19770 1 . GLN 139 139 19770 1 . ASN 140 140 19770 1 . ARG 141 141 19770 1 . GLY 142 142 19770 1 . GLY 143 143 19770 1 . ILE 144 144 19770 1 . PRO 145 145 19770 1 . ASN 146 146 19770 1 . TYR 147 147 19770 1 . PRO 148 148 19770 1 . ARG 149 149 19770 1 . GLU 150 150 19770 1 . ARG 151 151 19770 1 . THR 152 152 19770 1 . LYS 153 153 19770 1 . VAL 154 154 19770 1 . PHE 155 155 19770 1 . CYS 156 156 19770 1 . ASN 157 157 19770 1 . VAL 158 158 19770 1 . GLY 159 159 19770 1 . ASP 160 160 19770 1 . ALA 161 161 19770 1 . VAL 162 162 19770 1 . CYS 163 163 19770 1 . THR 164 164 19770 1 . GLY 165 165 19770 1 . THR 166 166 19770 1 . LEU 167 167 19770 1 . ILE 168 168 19770 1 . ILE 169 169 19770 1 . THR 170 170 19770 1 . PRO 171 171 19770 1 . ALA 172 172 19770 1 . HIS 173 173 19770 1 . LEU 174 174 19770 1 . SER 175 175 19770 1 . TYR 176 176 19770 1 . THR 177 177 19770 1 . ILE 178 178 19770 1 . GLU 179 179 19770 1 . ALA 180 180 19770 1 . ARG 181 181 19770 1 . GLY 182 182 19770 1 . GLU 183 183 19770 1 . ALA 184 184 19770 1 . ALA 185 185 19770 1 . ARG 186 186 19770 1 . PHE 187 187 19770 1 . LEU 188 188 19770 1 . ARG 189 189 19770 1 . ASP 190 190 19770 1 . ARG 191 191 19770 1 . ILE 192 192 19770 1 . ARG 193 193 19770 1 . ALA 194 194 19770 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 19770 _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 $cutinase . 34413 organism . 'Humicola insolens' ascomycetes . . Eukaryota Fungi Humicola insolens . . . . . . . . . . . . . 19770 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 19770 _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 $cutinase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . N/A . . . 19770 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 19770 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 19770 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19770 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 19770 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 19770 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 19770 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 19770 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 19770 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19770 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 19770 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 19770 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 19770 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 19770 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 19770 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 19770 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 19770 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 19770 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 19770 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 19770 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 19770 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 19770 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 19770 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 19770 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 19770 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 19770 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 19770 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19770 PCA 2 . SING N CD no N 2 . 19770 PCA 3 . SING N H no N 3 . 19770 PCA 4 . SING CA CB no N 4 . 19770 PCA 5 . SING CA C no N 5 . 19770 PCA 6 . SING CA HA no N 6 . 19770 PCA 7 . SING CB CG no N 7 . 19770 PCA 8 . SING CB HB2 no N 8 . 19770 PCA 9 . SING CB HB3 no N 9 . 19770 PCA 10 . SING CG CD no N 10 . 19770 PCA 11 . SING CG HG2 no N 11 . 19770 PCA 12 . SING CG HG3 no N 12 . 19770 PCA 13 . DOUB CD OE no N 13 . 19770 PCA 14 . DOUB C O no N 14 . 19770 PCA 15 . SING C OXT no N 15 . 19770 PCA 16 . SING OXT HXT no N 16 . 19770 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19770 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 cutinase '[U-98% 13C; U-98% 15N]' . . 1 $cutinase . . 0.3 . . mM 0.05 . . . 19770 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19770 1 3 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 19770 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19770 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19770 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19770 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 19770 1 pressure 1 . atm 19770 1 temperature 298.1 . K 19770 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19770 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19770 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 19770 1 processing . 19770 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19770 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.5.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19770 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 19770 2 processing . 19770 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19770 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19770 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 DRX . 600 . . . 19770 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 19770 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 5 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 19770 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 19770 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 acetate 'methyl protons' . . . . ppm 1.90 internal indirect 0.25144952 . . . . . 19770 1 H 1 acetate 'methyl protons' . . . . ppm 1.90 internal direct 1.00000000 . . . . . 19770 1 N 15 acetate 'methyl protons' . . . . ppm 1.90 internal indirect 0.10132905 . . . . . 19770 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19770 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19770 1 2 '3D HNCO' . . . 19770 1 4 '3D CBCA(CO)NH' . . . 19770 1 7 '3D HBHA(CO)NH' . . . 19770 1 9 '3D 1H-15N TOCSY' . . . 19770 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 PCA HA H 1 4.720 0.01 . 1 . . . . . 1 PCA HA . 19770 1 2 . 1 . 1 1 1 PCA C C 13 177.533 0.10 . 1 . . . . . 1 PCA C . 19770 1 3 . 1 . 1 1 1 PCA CA C 13 59.458 0.10 . 1 . . . . . 1 PCA CA . 19770 1 4 . 1 . 1 1 1 PCA CB C 13 27.486 0.10 . 1 . . . . . 1 PCA CB . 19770 1 5 . 1 . 1 1 1 PCA CD C 13 184.438 0.10 . 1 . . . . . 1 PCA CD . 19770 1 6 . 1 . 1 1 1 PCA CG C 13 31.929 0.10 . 1 . . . . . 1 PCA CG . 19770 1 7 . 1 . 1 1 1 PCA N N 15 126.163 0.10 . 1 . . . . . 1 PCA N . 19770 1 8 . 1 . 1 2 2 LEU H H 1 8.360 0.01 . 1 . . . . . 2 LEU H . 19770 1 9 . 1 . 1 2 2 LEU C C 13 177.860 0.10 . 1 . . . . . 2 LEU C . 19770 1 10 . 1 . 1 2 2 LEU CA C 13 55.825 0.10 . 1 . . . . . 2 LEU CA . 19770 1 11 . 1 . 1 2 2 LEU N N 15 122.967 0.10 . 1 . . . . . 2 LEU N . 19770 1 12 . 1 . 1 3 3 GLY H H 1 8.769 0.01 . 1 . . . . . 3 GLY H . 19770 1 13 . 1 . 1 3 3 GLY HA2 H 1 4.707 0.01 . 2 . . . . . 3 GLY HA . 19770 1 14 . 1 . 1 3 3 GLY HA3 H 1 3.828 0.01 . 2 . . . . . 3 GLY HA . 19770 1 15 . 1 . 1 3 3 GLY C C 13 173.686 0.10 . 1 . . . . . 3 GLY C . 19770 1 16 . 1 . 1 3 3 GLY CA C 13 45.241 0.10 . 1 . . . . . 3 GLY CA . 19770 1 17 . 1 . 1 3 3 GLY N N 15 112.503 0.10 . 1 . . . . . 3 GLY N . 19770 1 18 . 1 . 1 4 4 ALA H H 1 7.725 0.01 . 1 . . . . . 4 ALA H . 19770 1 19 . 1 . 1 4 4 ALA HA H 1 4.490 0.01 . 1 . . . . . 4 ALA HA . 19770 1 20 . 1 . 1 4 4 ALA C C 13 177.531 0.10 . 1 . . . . . 4 ALA C . 19770 1 21 . 1 . 1 4 4 ALA CA C 13 53.247 0.10 . 1 . . . . . 4 ALA CA . 19770 1 22 . 1 . 1 4 4 ALA CB C 13 18.748 0.10 . 1 . . . . . 4 ALA CB . 19770 1 23 . 1 . 1 4 4 ALA N N 15 119.209 0.10 . 1 . . . . . 4 ALA N . 19770 1 24 . 1 . 1 5 5 ILE H H 1 7.881 0.01 . 1 . . . . . 5 ILE H . 19770 1 25 . 1 . 1 5 5 ILE HA H 1 4.435 0.01 . 1 . . . . . 5 ILE HA . 19770 1 26 . 1 . 1 5 5 ILE CA C 13 60.519 0.10 . 1 . . . . . 5 ILE CA . 19770 1 27 . 1 . 1 5 5 ILE CB C 13 39.814 0.10 . 1 . . . . . 5 ILE CB . 19770 1 28 . 1 . 1 5 5 ILE N N 15 120.406 0.10 . 1 . . . . . 5 ILE N . 19770 1 29 . 1 . 1 6 6 GLU H H 1 9.219 0.01 . 1 . . . . . 6 GLU H . 19770 1 30 . 1 . 1 6 6 GLU HA H 1 4.672 0.01 . 1 . . . . . 6 GLU HA . 19770 1 31 . 1 . 1 6 6 GLU CA C 13 55.253 0.10 . 1 . . . . . 6 GLU CA . 19770 1 32 . 1 . 1 6 6 GLU N N 15 128.035 0.10 . 1 . . . . . 6 GLU N . 19770 1 33 . 1 . 1 7 7 ASN H H 1 8.968 0.01 . 1 . . . . . 7 ASN H . 19770 1 34 . 1 . 1 7 7 ASN HA H 1 5.618 0.01 . 1 . . . . . 7 ASN HA . 19770 1 35 . 1 . 1 7 7 ASN CA C 13 52.153 0.10 . 1 . . . . . 7 ASN CA . 19770 1 36 . 1 . 1 7 7 ASN CB C 13 39.833 0.10 . 1 . . . . . 7 ASN CB . 19770 1 37 . 1 . 1 7 7 ASN N N 15 128.286 0.10 . 1 . . . . . 7 ASN N . 19770 1 38 . 1 . 1 8 8 GLY H H 1 8.787 0.01 . 1 . . . . . 8 GLY H . 19770 1 39 . 1 . 1 8 8 GLY C C 13 175.097 0.10 . 1 . . . . . 8 GLY C . 19770 1 40 . 1 . 1 8 8 GLY CA C 13 47.470 0.10 . 1 . . . . . 8 GLY CA . 19770 1 41 . 1 . 1 8 8 GLY N N 15 108.567 0.10 . 1 . . . . . 8 GLY N . 19770 1 42 . 1 . 1 9 9 LEU H H 1 7.786 0.01 . 1 . . . . . 9 LEU H . 19770 1 43 . 1 . 1 9 9 LEU HA H 1 4.359 0.01 . 1 . . . . . 9 LEU HA . 19770 1 44 . 1 . 1 9 9 LEU CA C 13 56.259 0.10 . 1 . . . . . 9 LEU CA . 19770 1 45 . 1 . 1 9 9 LEU CB C 13 42.207 0.10 . 1 . . . . . 9 LEU CB . 19770 1 46 . 1 . 1 9 9 LEU N N 15 117.403 0.10 . 1 . . . . . 9 LEU N . 19770 1 47 . 1 . 1 10 10 GLU H H 1 7.861 0.01 . 1 . . . . . 10 GLU H . 19770 1 48 . 1 . 1 10 10 GLU C C 13 178.300 0.10 . 1 . . . . . 10 GLU C . 19770 1 49 . 1 . 1 10 10 GLU CA C 13 59.917 0.10 . 1 . . . . . 10 GLU CA . 19770 1 50 . 1 . 1 10 10 GLU CB C 13 29.792 0.10 . 1 . . . . . 10 GLU CB . 19770 1 51 . 1 . 1 10 10 GLU N N 15 122.056 0.10 . 1 . . . . . 10 GLU N . 19770 1 52 . 1 . 1 11 11 SER H H 1 7.876 0.01 . 1 . . . . . 11 SER H . 19770 1 53 . 1 . 1 11 11 SER HA H 1 4.209 0.01 . 1 . . . . . 11 SER HA . 19770 1 54 . 1 . 1 11 11 SER C C 13 175.205 0.10 . 1 . . . . . 11 SER C . 19770 1 55 . 1 . 1 11 11 SER CA C 13 58.719 0.10 . 1 . . . . . 11 SER CA . 19770 1 56 . 1 . 1 11 11 SER CB C 13 63.852 0.10 . 1 . . . . . 11 SER CB . 19770 1 57 . 1 . 1 11 11 SER N N 15 109.469 0.10 . 1 . . . . . 11 SER N . 19770 1 58 . 1 . 1 12 12 GLY H H 1 6.466 0.01 . 1 . . . . . 12 GLY H . 19770 1 59 . 1 . 1 12 12 GLY HA2 H 1 3.278 0.01 . 2 . . . . . 12 GLY HA2 . 19770 1 60 . 1 . 1 12 12 GLY HA3 H 1 1.921 0.01 . 2 . . . . . 12 GLY HA3 . 19770 1 61 . 1 . 1 12 12 GLY C C 13 173.063 0.10 . 1 . . . . . 12 GLY C . 19770 1 62 . 1 . 1 12 12 GLY CA C 13 45.109 0.10 . 1 . . . . . 12 GLY CA . 19770 1 63 . 1 . 1 12 12 GLY N N 15 110.371 0.10 . 1 . . . . . 12 GLY N . 19770 1 64 . 1 . 1 13 13 SER H H 1 8.496 0.01 . 1 . . . . . 13 SER H . 19770 1 65 . 1 . 1 13 13 SER HA H 1 4.682 0.01 . 1 . . . . . 13 SER HA . 19770 1 66 . 1 . 1 13 13 SER C C 13 175.800 0.10 . 1 . . . . . 13 SER C . 19770 1 67 . 1 . 1 13 13 SER CA C 13 56.678 0.10 . 1 . . . . . 13 SER CA . 19770 1 68 . 1 . 1 13 13 SER CB C 13 64.332 0.10 . 1 . . . . . 13 SER CB . 19770 1 69 . 1 . 1 13 13 SER N N 15 118.310 0.10 . 1 . . . . . 13 SER N . 19770 1 70 . 1 . 1 14 14 ALA H H 1 9.085 0.01 . 1 . . . . . 14 ALA H . 19770 1 71 . 1 . 1 14 14 ALA C C 13 177.151 0.10 . 1 . . . . . 14 ALA C . 19770 1 72 . 1 . 1 14 14 ALA CA C 13 53.857 0.10 . 1 . . . . . 14 ALA CA . 19770 1 73 . 1 . 1 14 14 ALA N N 15 130.290 0.10 . 1 . . . . . 14 ALA N . 19770 1 74 . 1 . 1 15 15 ASN H H 1 8.140 0.01 . 1 . . . . . 15 ASN H . 19770 1 75 . 1 . 1 15 15 ASN HA H 1 4.758 0.01 . 1 . . . . . 15 ASN HA . 19770 1 76 . 1 . 1 15 15 ASN C C 13 174.948 0.10 . 1 . . . . . 15 ASN C . 19770 1 77 . 1 . 1 15 15 ASN CA C 13 53.143 0.10 . 1 . . . . . 15 ASN CA . 19770 1 78 . 1 . 1 15 15 ASN CB C 13 38.337 0.10 . 1 . . . . . 15 ASN CB . 19770 1 79 . 1 . 1 15 15 ASN N N 15 114.863 0.10 . 1 . . . . . 15 ASN N . 19770 1 80 . 1 . 1 16 16 ALA H H 1 8.152 0.01 . 1 . . . . . 16 ALA H . 19770 1 81 . 1 . 1 16 16 ALA HA H 1 4.643 0.01 . 1 . . . . . 16 ALA HA . 19770 1 82 . 1 . 1 16 16 ALA C C 13 175.678 0.10 . 1 . . . . . 16 ALA C . 19770 1 83 . 1 . 1 16 16 ALA CA C 13 50.770 0.10 . 1 . . . . . 16 ALA CA . 19770 1 84 . 1 . 1 16 16 ALA N N 15 127.379 0.10 . 1 . . . . . 16 ALA N . 19770 1 85 . 1 . 1 17 17 CYS H H 1 8.283 0.01 . 1 . . . . . 17 CYS H . 19770 1 86 . 1 . 1 17 17 CYS C C 13 173.155 0.10 . 1 . . . . . 17 CYS C . 19770 1 87 . 1 . 1 17 17 CYS CA C 13 57.699 0.10 . 1 . . . . . 17 CYS CA . 19770 1 88 . 1 . 1 17 17 CYS N N 15 120.988 0.10 . 1 . . . . . 17 CYS N . 19770 1 89 . 1 . 1 19 19 ASP H H 1 7.977 0.01 . 1 . . . . . 19 ASP H . 19770 1 90 . 1 . 1 19 19 ASP C C 13 176.587 0.10 . 1 . . . . . 19 ASP C . 19770 1 91 . 1 . 1 19 19 ASP CA C 13 56.445 0.10 . 1 . . . . . 19 ASP CA . 19770 1 92 . 1 . 1 19 19 ASP CB C 13 40.744 0.10 . 1 . . . . . 19 ASP CB . 19770 1 93 . 1 . 1 19 19 ASP N N 15 116.942 0.10 . 1 . . . . . 19 ASP N . 19770 1 94 . 1 . 1 20 20 ALA H H 1 7.118 0.01 . 1 . . . . . 20 ALA H . 19770 1 95 . 1 . 1 20 20 ALA HA H 1 4.743 0.01 . 1 . . . . . 20 ALA HA . 19770 1 96 . 1 . 1 20 20 ALA C C 13 174.395 0.10 . 1 . . . . . 20 ALA C . 19770 1 97 . 1 . 1 20 20 ALA CA C 13 51.405 0.10 . 1 . . . . . 20 ALA CA . 19770 1 98 . 1 . 1 20 20 ALA CB C 13 21.987 0.10 . 1 . . . . . 20 ALA CB . 19770 1 99 . 1 . 1 20 20 ALA N N 15 113.645 0.10 . 1 . . . . . 20 ALA N . 19770 1 100 . 1 . 1 21 21 ILE H H 1 8.084 0.01 . 1 . . . . . 21 ILE H . 19770 1 101 . 1 . 1 21 21 ILE HA H 1 4.745 0.01 . 1 . . . . . 21 ILE HA . 19770 1 102 . 1 . 1 21 21 ILE C C 13 172.972 0.10 . 1 . . . . . 21 ILE C . 19770 1 103 . 1 . 1 21 21 ILE CA C 13 60.133 0.10 . 1 . . . . . 21 ILE CA . 19770 1 104 . 1 . 1 21 21 ILE N N 15 121.040 0.10 . 1 . . . . . 21 ILE N . 19770 1 105 . 1 . 1 22 22 LEU H H 1 9.105 0.01 . 1 . . . . . 22 LEU H . 19770 1 106 . 1 . 1 22 22 LEU HA H 1 5.420 0.01 . 1 . . . . . 22 LEU HA . 19770 1 107 . 1 . 1 22 22 LEU CA C 13 52.796 0.10 . 1 . . . . . 22 LEU CA . 19770 1 108 . 1 . 1 22 22 LEU CB C 13 44.238 0.10 . 1 . . . . . 22 LEU CB . 19770 1 109 . 1 . 1 22 22 LEU N N 15 128.123 0.10 . 1 . . . . . 22 LEU N . 19770 1 110 . 1 . 1 23 23 ILE H H 1 8.483 0.01 . 1 . . . . . 23 ILE H . 19770 1 111 . 1 . 1 23 23 ILE HA H 1 5.101 0.01 . 1 . . . . . 23 ILE HA . 19770 1 112 . 1 . 1 23 23 ILE CA C 13 60.037 0.10 . 1 . . . . . 23 ILE CA . 19770 1 113 . 1 . 1 23 23 ILE CB C 13 39.985 0.10 . 1 . . . . . 23 ILE CB . 19770 1 114 . 1 . 1 23 23 ILE N N 15 127.986 0.10 . 1 . . . . . 23 ILE N . 19770 1 115 . 1 . 1 24 24 PHE H H 1 9.123 0.01 . 1 . . . . . 24 PHE H . 19770 1 116 . 1 . 1 24 24 PHE HA H 1 5.772 0.01 . 1 . . . . . 24 PHE HA . 19770 1 117 . 1 . 1 24 24 PHE CA C 13 55.928 0.10 . 1 . . . . . 24 PHE CA . 19770 1 118 . 1 . 1 24 24 PHE CB C 13 43.702 0.10 . 1 . . . . . 24 PHE CB . 19770 1 119 . 1 . 1 24 24 PHE N N 15 127.496 0.10 . 1 . . . . . 24 PHE N . 19770 1 120 . 1 . 1 25 25 ALA H H 1 7.174 0.01 . 1 . . . . . 25 ALA H . 19770 1 121 . 1 . 1 25 25 ALA HA H 1 5.382 0.01 . 1 . . . . . 25 ALA HA . 19770 1 122 . 1 . 1 25 25 ALA C C 13 174.552 0.10 . 1 . . . . . 25 ALA C . 19770 1 123 . 1 . 1 25 25 ALA CA C 13 49.531 0.10 . 1 . . . . . 25 ALA CA . 19770 1 124 . 1 . 1 25 25 ALA CB C 13 22.464 0.10 . 1 . . . . . 25 ALA CB . 19770 1 125 . 1 . 1 25 25 ALA N N 15 127.682 0.10 . 1 . . . . . 25 ALA N . 19770 1 126 . 1 . 1 26 26 ARG H H 1 8.870 0.01 . 1 . . . . . 26 ARG H . 19770 1 127 . 1 . 1 26 26 ARG C C 13 174.099 0.10 . 1 . . . . . 26 ARG C . 19770 1 128 . 1 . 1 26 26 ARG CA C 13 54.797 0.10 . 1 . . . . . 26 ARG CA . 19770 1 129 . 1 . 1 26 26 ARG N N 15 123.742 0.10 . 1 . . . . . 26 ARG N . 19770 1 130 . 1 . 1 27 27 GLY H H 1 9.680 0.01 . 1 . . . . . 27 GLY H . 19770 1 131 . 1 . 1 27 27 GLY CA C 13 44.785 0.10 . 1 . . . . . 27 GLY CA . 19770 1 132 . 1 . 1 27 27 GLY N N 15 106.861 0.10 . 1 . . . . . 27 GLY N . 19770 1 133 . 1 . 1 32 32 GLY H H 1 8.221 0.01 . 1 . . . . . 32 GLY H . 19770 1 134 . 1 . 1 32 32 GLY HA2 H 1 3.483 0.01 . 2 . . . . . 32 GLY HA2 . 19770 1 135 . 1 . 1 32 32 GLY HA3 H 1 3.853 0.01 . 2 . . . . . 32 GLY HA3 . 19770 1 136 . 1 . 1 32 32 GLY C C 13 173.887 0.10 . 1 . . . . . 32 GLY C . 19770 1 137 . 1 . 1 32 32 GLY CA C 13 45.360 0.10 . 1 . . . . . 32 GLY CA . 19770 1 138 . 1 . 1 32 32 GLY N N 15 104.658 0.10 . 1 . . . . . 32 GLY N . 19770 1 139 . 1 . 1 33 33 ASN H H 1 8.517 0.01 . 1 . . . . . 33 ASN H . 19770 1 140 . 1 . 1 33 33 ASN HA H 1 4.949 0.01 . 1 . . . . . 33 ASN HA . 19770 1 141 . 1 . 1 33 33 ASN C C 13 177.714 0.10 . 1 . . . . . 33 ASN C . 19770 1 142 . 1 . 1 33 33 ASN CA C 13 52.782 0.10 . 1 . . . . . 33 ASN CA . 19770 1 143 . 1 . 1 33 33 ASN N N 15 115.726 0.10 . 1 . . . . . 33 ASN N . 19770 1 144 . 1 . 1 34 34 MET H H 1 9.085 0.01 . 1 . . . . . 34 MET H . 19770 1 145 . 1 . 1 34 34 MET CA C 13 53.208 0.10 . 1 . . . . . 34 MET CA . 19770 1 146 . 1 . 1 34 34 MET N N 15 120.471 0.10 . 1 . . . . . 34 MET N . 19770 1 147 . 1 . 1 35 35 GLY H H 1 7.764 0.01 . 1 . . . . . 35 GLY H . 19770 1 148 . 1 . 1 35 35 GLY HA2 H 1 4.159 0.01 . 2 . . . . . 35 GLY HA . 19770 1 149 . 1 . 1 35 35 GLY HA3 H 1 4.159 0.01 . 2 . . . . . 35 GLY HA . 19770 1 150 . 1 . 1 35 35 GLY C C 13 170.071 0.10 . 1 . . . . . 35 GLY C . 19770 1 151 . 1 . 1 35 35 GLY CA C 13 46.627 0.10 . 1 . . . . . 35 GLY CA . 19770 1 152 . 1 . 1 35 35 GLY N N 15 107.587 0.10 . 1 . . . . . 35 GLY N . 19770 1 153 . 1 . 1 36 36 ILE H H 1 7.938 0.01 . 1 . . . . . 36 ILE H . 19770 1 154 . 1 . 1 36 36 ILE HA H 1 4.672 0.01 . 1 . . . . . 36 ILE HA . 19770 1 155 . 1 . 1 36 36 ILE CA C 13 60.453 0.10 . 1 . . . . . 36 ILE CA . 19770 1 156 . 1 . 1 36 36 ILE N N 15 107.678 0.10 . 1 . . . . . 36 ILE N . 19770 1 157 . 1 . 1 37 37 THR H H 1 8.276 0.01 . 1 . . . . . 37 THR H . 19770 1 158 . 1 . 1 37 37 THR HA H 1 4.352 0.01 . 1 . . . . . 37 THR HA . 19770 1 159 . 1 . 1 37 37 THR C C 13 174.310 0.10 . 1 . . . . . 37 THR C . 19770 1 160 . 1 . 1 37 37 THR CA C 13 59.965 0.10 . 1 . . . . . 37 THR CA . 19770 1 161 . 1 . 1 37 37 THR CB C 13 69.869 0.10 . 1 . . . . . 37 THR CB . 19770 1 162 . 1 . 1 37 37 THR N N 15 113.776 0.10 . 1 . . . . . 37 THR N . 19770 1 163 . 1 . 1 38 38 VAL H H 1 9.002 0.01 . 1 . . . . . 38 VAL H . 19770 1 164 . 1 . 1 38 38 VAL CA C 13 65.972 0.10 . 1 . . . . . 38 VAL CA . 19770 1 165 . 1 . 1 38 38 VAL CB C 13 33.310 0.10 . 1 . . . . . 38 VAL CB . 19770 1 166 . 1 . 1 38 38 VAL N N 15 127.122 0.10 . 1 . . . . . 38 VAL N . 19770 1 167 . 1 . 1 39 39 GLY H H 1 8.766 0.01 . 1 . . . . . 39 GLY H . 19770 1 168 . 1 . 1 39 39 GLY CA C 13 47.766 0.10 . 1 . . . . . 39 GLY CA . 19770 1 169 . 1 . 1 39 39 GLY N N 15 106.623 0.10 . 1 . . . . . 39 GLY N . 19770 1 170 . 1 . 1 44 44 ASN H H 1 8.287 0.01 . 1 . . . . . 44 ASN H . 19770 1 171 . 1 . 1 44 44 ASN C C 13 178.865 0.10 . 1 . . . . . 44 ASN C . 19770 1 172 . 1 . 1 44 44 ASN CA C 13 56.417 0.10 . 1 . . . . . 44 ASN CA . 19770 1 173 . 1 . 1 44 44 ASN CB C 13 39.361 0.10 . 1 . . . . . 44 ASN CB . 19770 1 174 . 1 . 1 44 44 ASN N N 15 115.918 0.10 . 1 . . . . . 44 ASN N . 19770 1 175 . 1 . 1 45 45 GLY H H 1 8.548 0.01 . 1 . . . . . 45 GLY H . 19770 1 176 . 1 . 1 45 45 GLY HA2 H 1 3.840 0.01 . 2 . . . . . 45 GLY HA . 19770 1 177 . 1 . 1 45 45 GLY HA3 H 1 3.840 0.01 . 2 . . . . . 45 GLY HA . 19770 1 178 . 1 . 1 45 45 GLY C C 13 176.787 0.10 . 1 . . . . . 45 GLY C . 19770 1 179 . 1 . 1 45 45 GLY CA C 13 47.505 0.10 . 1 . . . . . 45 GLY CA . 19770 1 180 . 1 . 1 45 45 GLY N N 15 108.722 0.10 . 1 . . . . . 45 GLY N . 19770 1 181 . 1 . 1 46 46 LEU H H 1 8.850 0.01 . 1 . . . . . 46 LEU H . 19770 1 182 . 1 . 1 46 46 LEU HA H 1 4.121 0.01 . 1 . . . . . 46 LEU HA . 19770 1 183 . 1 . 1 46 46 LEU CA C 13 58.564 0.10 . 1 . . . . . 46 LEU CA . 19770 1 184 . 1 . 1 46 46 LEU CB C 13 42.261 0.10 . 1 . . . . . 46 LEU CB . 19770 1 185 . 1 . 1 46 46 LEU N N 15 124.565 0.10 . 1 . . . . . 46 LEU N . 19770 1 186 . 1 . 1 47 47 GLU H H 1 8.612 0.01 . 1 . . . . . 47 GLU H . 19770 1 187 . 1 . 1 47 47 GLU HA H 1 4.261 0.01 . 1 . . . . . 47 GLU HA . 19770 1 188 . 1 . 1 47 47 GLU C C 13 177.186 0.10 . 1 . . . . . 47 GLU C . 19770 1 189 . 1 . 1 47 47 GLU CA C 13 57.838 0.10 . 1 . . . . . 47 GLU CA . 19770 1 190 . 1 . 1 47 47 GLU CB C 13 29.198 0.10 . 1 . . . . . 47 GLU CB . 19770 1 191 . 1 . 1 47 47 GLU N N 15 121.505 0.10 . 1 . . . . . 47 GLU N . 19770 1 192 . 1 . 1 48 48 SER H H 1 7.252 0.01 . 1 . . . . . 48 SER H . 19770 1 193 . 1 . 1 48 48 SER HA H 1 4.006 0.01 . 1 . . . . . 48 SER HA . 19770 1 194 . 1 . 1 48 48 SER CA C 13 60.854 0.10 . 1 . . . . . 48 SER CA . 19770 1 195 . 1 . 1 48 48 SER CB C 13 62.650 0.10 . 1 . . . . . 48 SER CB . 19770 1 196 . 1 . 1 48 48 SER N N 15 112.166 0.10 . 1 . . . . . 48 SER N . 19770 1 197 . 1 . 1 49 49 HIS H H 1 7.323 0.01 . 1 . . . . . 49 HIS H . 19770 1 198 . 1 . 1 49 49 HIS HA H 1 4.656 0.01 . 1 . . . . . 49 HIS HA . 19770 1 199 . 1 . 1 49 49 HIS C C 13 175.360 0.10 . 1 . . . . . 49 HIS C . 19770 1 200 . 1 . 1 49 49 HIS CA C 13 57.434 0.10 . 1 . . . . . 49 HIS CA . 19770 1 201 . 1 . 1 49 49 HIS N N 15 118.852 0.10 . 1 . . . . . 49 HIS N . 19770 1 202 . 1 . 1 50 50 ILE H H 1 8.322 0.01 . 1 . . . . . 50 ILE H . 19770 1 203 . 1 . 1 50 50 ILE HA H 1 4.104 0.01 . 1 . . . . . 50 ILE HA . 19770 1 204 . 1 . 1 50 50 ILE C C 13 172.836 0.10 . 1 . . . . . 50 ILE C . 19770 1 205 . 1 . 1 50 50 ILE CA C 13 59.412 0.10 . 1 . . . . . 50 ILE CA . 19770 1 206 . 1 . 1 50 50 ILE N N 15 123.238 0.10 . 1 . . . . . 50 ILE N . 19770 1 207 . 1 . 1 51 51 ARG H H 1 7.913 0.01 . 1 . . . . . 51 ARG H . 19770 1 208 . 1 . 1 51 51 ARG HA H 1 4.184 0.01 . 1 . . . . . 51 ARG HA . 19770 1 209 . 1 . 1 51 51 ARG C C 13 177.739 0.10 . 1 . . . . . 51 ARG C . 19770 1 210 . 1 . 1 51 51 ARG CA C 13 58.544 0.10 . 1 . . . . . 51 ARG CA . 19770 1 211 . 1 . 1 51 51 ARG CB C 13 29.973 0.10 . 1 . . . . . 51 ARG CB . 19770 1 212 . 1 . 1 51 51 ARG N N 15 122.580 0.10 . 1 . . . . . 51 ARG N . 19770 1 213 . 1 . 1 52 52 ASN H H 1 8.291 0.01 . 1 . . . . . 52 ASN H . 19770 1 214 . 1 . 1 52 52 ASN HA H 1 4.955 0.01 . 1 . . . . . 52 ASN HA . 19770 1 215 . 1 . 1 52 52 ASN C C 13 173.212 0.10 . 1 . . . . . 52 ASN C . 19770 1 216 . 1 . 1 52 52 ASN CA C 13 51.443 0.10 . 1 . . . . . 52 ASN CA . 19770 1 217 . 1 . 1 52 52 ASN CB C 13 36.964 0.10 . 1 . . . . . 52 ASN CB . 19770 1 218 . 1 . 1 52 52 ASN N N 15 117.402 0.10 . 1 . . . . . 52 ASN N . 19770 1 219 . 1 . 1 53 53 ILE H H 1 8.145 0.01 . 1 . . . . . 53 ILE H . 19770 1 220 . 1 . 1 53 53 ILE HA H 1 5.153 0.01 . 1 . . . . . 53 ILE HA . 19770 1 221 . 1 . 1 53 53 ILE C C 13 174.730 0.10 . 1 . . . . . 53 ILE C . 19770 1 222 . 1 . 1 53 53 ILE CA C 13 58.686 0.10 . 1 . . . . . 53 ILE CA . 19770 1 223 . 1 . 1 53 53 ILE CB C 13 42.412 0.10 . 1 . . . . . 53 ILE CB . 19770 1 224 . 1 . 1 53 53 ILE N N 15 121.014 0.10 . 1 . . . . . 53 ILE N . 19770 1 225 . 1 . 1 54 54 TRP H H 1 7.782 0.01 . 1 . . . . . 54 TRP H . 19770 1 226 . 1 . 1 54 54 TRP HA H 1 5.408 0.01 . 1 . . . . . 54 TRP HA . 19770 1 227 . 1 . 1 54 54 TRP C C 13 174.163 0.10 . 1 . . . . . 54 TRP C . 19770 1 228 . 1 . 1 54 54 TRP CA C 13 52.901 0.10 . 1 . . . . . 54 TRP CA . 19770 1 229 . 1 . 1 54 54 TRP CB C 13 31.945 0.10 . 1 . . . . . 54 TRP CB . 19770 1 230 . 1 . 1 54 54 TRP N N 15 123.015 0.10 . 1 . . . . . 54 TRP N . 19770 1 231 . 1 . 1 55 55 ILE H H 1 9.290 0.01 . 1 . . . . . 55 ILE H . 19770 1 232 . 1 . 1 55 55 ILE HA H 1 4.427 0.01 . 1 . . . . . 55 ILE HA . 19770 1 233 . 1 . 1 55 55 ILE C C 13 173.620 0.10 . 1 . . . . . 55 ILE C . 19770 1 234 . 1 . 1 55 55 ILE CA C 13 60.079 0.10 . 1 . . . . . 55 ILE CA . 19770 1 235 . 1 . 1 55 55 ILE CB C 13 37.937 0.10 . 1 . . . . . 55 ILE CB . 19770 1 236 . 1 . 1 55 55 ILE N N 15 124.776 0.10 . 1 . . . . . 55 ILE N . 19770 1 237 . 1 . 1 56 56 GLN H H 1 9.040 0.01 . 1 . . . . . 56 GLN H . 19770 1 238 . 1 . 1 56 56 GLN HA H 1 4.497 0.01 . 1 . . . . . 56 GLN HA . 19770 1 239 . 1 . 1 56 56 GLN CA C 13 52.866 0.10 . 1 . . . . . 56 GLN CA . 19770 1 240 . 1 . 1 56 56 GLN CB C 13 33.114 0.10 . 1 . . . . . 56 GLN CB . 19770 1 241 . 1 . 1 56 56 GLN N N 15 127.960 0.10 . 1 . . . . . 56 GLN N . 19770 1 242 . 1 . 1 57 57 GLY H H 1 8.025 0.01 . 1 . . . . . 57 GLY H . 19770 1 243 . 1 . 1 57 57 GLY HA2 H 1 5.568 0.01 . 2 . . . . . 57 GLY HA . 19770 1 244 . 1 . 1 57 57 GLY HA3 H 1 5.568 0.01 . 2 . . . . . 57 GLY HA . 19770 1 245 . 1 . 1 57 57 GLY C C 13 174.541 0.10 . 1 . . . . . 57 GLY C . 19770 1 246 . 1 . 1 57 57 GLY CA C 13 44.490 0.10 . 1 . . . . . 57 GLY CA . 19770 1 247 . 1 . 1 57 57 GLY N N 15 115.376 0.10 . 1 . . . . . 57 GLY N . 19770 1 248 . 1 . 1 58 58 VAL H H 1 8.346 0.01 . 1 . . . . . 58 VAL H . 19770 1 249 . 1 . 1 58 58 VAL HA H 1 4.087 0.01 . 1 . . . . . 58 VAL HA . 19770 1 250 . 1 . 1 58 58 VAL C C 13 175.308 0.10 . 1 . . . . . 58 VAL C . 19770 1 251 . 1 . 1 58 58 VAL CA C 13 63.098 0.10 . 1 . . . . . 58 VAL CA . 19770 1 252 . 1 . 1 58 58 VAL N N 15 120.875 0.10 . 1 . . . . . 58 VAL N . 19770 1 253 . 1 . 1 59 59 GLY H H 1 9.898 0.01 . 1 . . . . . 59 GLY H . 19770 1 254 . 1 . 1 59 59 GLY HA2 H 1 4.743 0.01 . 2 . . . . . 59 GLY HA . 19770 1 255 . 1 . 1 59 59 GLY HA3 H 1 4.743 0.01 . 2 . . . . . 59 GLY HA . 19770 1 256 . 1 . 1 59 59 GLY C C 13 174.296 0.10 . 1 . . . . . 59 GLY C . 19770 1 257 . 1 . 1 59 59 GLY CA C 13 44.434 0.10 . 1 . . . . . 59 GLY CA . 19770 1 258 . 1 . 1 59 59 GLY N N 15 124.290 0.10 . 1 . . . . . 59 GLY N . 19770 1 259 . 1 . 1 60 60 GLY H H 1 8.803 0.01 . 1 . . . . . 60 GLY H . 19770 1 260 . 1 . 1 60 60 GLY CA C 13 45.165 0.10 . 1 . . . . . 60 GLY CA . 19770 1 261 . 1 . 1 60 60 GLY N N 15 118.578 0.10 . 1 . . . . . 60 GLY N . 19770 1 262 . 1 . 1 62 62 TYR H H 1 7.868 0.01 . 1 . . . . . 62 TYR H . 19770 1 263 . 1 . 1 62 62 TYR HA H 1 5.080 0.01 . 1 . . . . . 62 TYR HA . 19770 1 264 . 1 . 1 62 62 TYR CA C 13 55.837 0.10 . 1 . . . . . 62 TYR CA . 19770 1 265 . 1 . 1 62 62 TYR CB C 13 34.752 0.10 . 1 . . . . . 62 TYR CB . 19770 1 266 . 1 . 1 62 62 TYR N N 15 118.732 0.10 . 1 . . . . . 62 TYR N . 19770 1 267 . 1 . 1 63 63 ASP H H 1 8.669 0.01 . 1 . . . . . 63 ASP H . 19770 1 268 . 1 . 1 63 63 ASP HA H 1 4.139 0.01 . 1 . . . . . 63 ASP HA . 19770 1 269 . 1 . 1 63 63 ASP CA C 13 53.165 0.10 . 1 . . . . . 63 ASP CA . 19770 1 270 . 1 . 1 63 63 ASP CB C 13 39.378 0.10 . 1 . . . . . 63 ASP CB . 19770 1 271 . 1 . 1 63 63 ASP N N 15 132.561 0.10 . 1 . . . . . 63 ASP N . 19770 1 272 . 1 . 1 64 64 ALA H H 1 6.665 0.01 . 1 . . . . . 64 ALA H . 19770 1 273 . 1 . 1 64 64 ALA HA H 1 3.381 0.01 . 1 . . . . . 64 ALA HA . 19770 1 274 . 1 . 1 64 64 ALA C C 13 175.623 0.10 . 1 . . . . . 64 ALA C . 19770 1 275 . 1 . 1 64 64 ALA CA C 13 51.786 0.10 . 1 . . . . . 64 ALA CA . 19770 1 276 . 1 . 1 64 64 ALA CB C 13 16.320 0.10 . 1 . . . . . 64 ALA CB . 19770 1 277 . 1 . 1 64 64 ALA N N 15 120.107 0.10 . 1 . . . . . 64 ALA N . 19770 1 278 . 1 . 1 65 65 ALA H H 1 7.780 0.01 . 1 . . . . . 65 ALA H . 19770 1 279 . 1 . 1 65 65 ALA HA H 1 4.121 0.01 . 1 . . . . . 65 ALA HA . 19770 1 280 . 1 . 1 65 65 ALA C C 13 178.788 0.10 . 1 . . . . . 65 ALA C . 19770 1 281 . 1 . 1 65 65 ALA CA C 13 52.152 0.10 . 1 . . . . . 65 ALA CA . 19770 1 282 . 1 . 1 65 65 ALA CB C 13 18.823 0.10 . 1 . . . . . 65 ALA CB . 19770 1 283 . 1 . 1 65 65 ALA N N 15 121.279 0.10 . 1 . . . . . 65 ALA N . 19770 1 284 . 1 . 1 66 66 LEU H H 1 8.830 0.01 . 1 . . . . . 66 LEU H . 19770 1 285 . 1 . 1 66 66 LEU CA C 13 58.042 0.10 . 1 . . . . . 66 LEU CA . 19770 1 286 . 1 . 1 66 66 LEU CB C 13 41.881 0.10 . 1 . . . . . 66 LEU CB . 19770 1 287 . 1 . 1 66 66 LEU N N 15 122.898 0.10 . 1 . . . . . 66 LEU N . 19770 1 288 . 1 . 1 67 67 ALA H H 1 8.806 0.01 . 1 . . . . . 67 ALA H . 19770 1 289 . 1 . 1 67 67 ALA CA C 13 55.320 0.10 . 1 . . . . . 67 ALA CA . 19770 1 290 . 1 . 1 67 67 ALA CB C 13 18.596 0.10 . 1 . . . . . 67 ALA CB . 19770 1 291 . 1 . 1 67 67 ALA N N 15 118.330 0.10 . 1 . . . . . 67 ALA N . 19770 1 292 . 1 . 1 68 68 THR H H 1 7.226 0.01 . 1 . . . . . 68 THR H . 19770 1 293 . 1 . 1 68 68 THR HA H 1 3.955 0.01 . 1 . . . . . 68 THR HA . 19770 1 294 . 1 . 1 68 68 THR CA C 13 63.660 0.10 . 1 . . . . . 68 THR CA . 19770 1 295 . 1 . 1 68 68 THR CB C 13 67.745 0.10 . 1 . . . . . 68 THR CB . 19770 1 296 . 1 . 1 68 68 THR N N 15 104.970 0.10 . 1 . . . . . 68 THR N . 19770 1 297 . 1 . 1 69 69 ASN H H 1 7.341 0.01 . 1 . . . . . 69 ASN H . 19770 1 298 . 1 . 1 69 69 ASN CA C 13 56.058 0.10 . 1 . . . . . 69 ASN CA . 19770 1 299 . 1 . 1 69 69 ASN CB C 13 40.460 0.10 . 1 . . . . . 69 ASN CB . 19770 1 300 . 1 . 1 69 69 ASN N N 15 117.099 0.10 . 1 . . . . . 69 ASN N . 19770 1 301 . 1 . 1 70 70 PHE H H 1 6.845 0.01 . 1 . . . . . 70 PHE H . 19770 1 302 . 1 . 1 70 70 PHE HA H 1 4.264 0.01 . 1 . . . . . 70 PHE HA . 19770 1 303 . 1 . 1 70 70 PHE CA C 13 58.013 0.10 . 1 . . . . . 70 PHE CA . 19770 1 304 . 1 . 1 70 70 PHE N N 15 113.343 0.10 . 1 . . . . . 70 PHE N . 19770 1 305 . 1 . 1 71 71 LEU H H 1 6.707 0.01 . 1 . . . . . 71 LEU H . 19770 1 306 . 1 . 1 71 71 LEU HA H 1 4.494 0.01 . 1 . . . . . 71 LEU HA . 19770 1 307 . 1 . 1 71 71 LEU C C 13 175.022 0.10 . 1 . . . . . 71 LEU C . 19770 1 308 . 1 . 1 71 71 LEU CA C 13 53.294 0.10 . 1 . . . . . 71 LEU CA . 19770 1 309 . 1 . 1 71 71 LEU CB C 13 40.819 0.10 . 1 . . . . . 71 LEU CB . 19770 1 310 . 1 . 1 71 71 LEU N N 15 121.732 0.10 . 1 . . . . . 71 LEU N . 19770 1 311 . 1 . 1 74 74 GLY H H 1 8.474 0.01 . 1 . . . . . 74 GLY H . 19770 1 312 . 1 . 1 74 74 GLY HA2 H 1 3.738 0.01 . 2 . . . . . 74 GLY HA . 19770 1 313 . 1 . 1 74 74 GLY HA3 H 1 3.738 0.01 . 2 . . . . . 74 GLY HA . 19770 1 314 . 1 . 1 74 74 GLY C C 13 173.310 0.10 . 1 . . . . . 74 GLY C . 19770 1 315 . 1 . 1 74 74 GLY CA C 13 45.873 0.10 . 1 . . . . . 74 GLY CA . 19770 1 316 . 1 . 1 74 74 GLY N N 15 105.752 0.10 . 1 . . . . . 74 GLY N . 19770 1 317 . 1 . 1 75 75 THR H H 1 7.215 0.01 . 1 . . . . . 75 THR H . 19770 1 318 . 1 . 1 75 75 THR HA H 1 4.605 0.01 . 1 . . . . . 75 THR HA . 19770 1 319 . 1 . 1 75 75 THR C C 13 172.214 0.10 . 1 . . . . . 75 THR C . 19770 1 320 . 1 . 1 75 75 THR CA C 13 62.031 0.10 . 1 . . . . . 75 THR CA . 19770 1 321 . 1 . 1 75 75 THR CB C 13 67.357 0.10 . 1 . . . . . 75 THR CB . 19770 1 322 . 1 . 1 75 75 THR N N 15 108.487 0.10 . 1 . . . . . 75 THR N . 19770 1 323 . 1 . 1 76 76 SER H H 1 7.292 0.01 . 1 . . . . . 76 SER H . 19770 1 324 . 1 . 1 76 76 SER HA H 1 4.530 0.01 . 1 . . . . . 76 SER HA . 19770 1 325 . 1 . 1 76 76 SER C C 13 174.705 0.10 . 1 . . . . . 76 SER C . 19770 1 326 . 1 . 1 76 76 SER CA C 13 57.175 0.10 . 1 . . . . . 76 SER CA . 19770 1 327 . 1 . 1 76 76 SER CB C 13 65.622 0.10 . 1 . . . . . 76 SER CB . 19770 1 328 . 1 . 1 76 76 SER N N 15 114.555 0.10 . 1 . . . . . 76 SER N . 19770 1 329 . 1 . 1 77 77 GLN H H 1 9.272 0.01 . 1 . . . . . 77 GLN H . 19770 1 330 . 1 . 1 77 77 GLN HA H 1 4.720 0.01 . 1 . . . . . 77 GLN HA . 19770 1 331 . 1 . 1 77 77 GLN CA C 13 58.269 0.10 . 1 . . . . . 77 GLN CA . 19770 1 332 . 1 . 1 77 77 GLN CB C 13 28.001 0.10 . 1 . . . . . 77 GLN CB . 19770 1 333 . 1 . 1 77 77 GLN N N 15 123.372 0.10 . 1 . . . . . 77 GLN N . 19770 1 334 . 1 . 1 78 78 ALA H H 1 8.502 0.01 . 1 . . . . . 78 ALA H . 19770 1 335 . 1 . 1 78 78 ALA HA H 1 5.090 0.01 . 1 . . . . . 78 ALA HA . 19770 1 336 . 1 . 1 78 78 ALA C C 13 180.279 0.10 . 1 . . . . . 78 ALA C . 19770 1 337 . 1 . 1 78 78 ALA CA C 13 54.986 0.10 . 1 . . . . . 78 ALA CA . 19770 1 338 . 1 . 1 78 78 ALA CB C 13 17.581 0.10 . 1 . . . . . 78 ALA CB . 19770 1 339 . 1 . 1 78 78 ALA N N 15 121.237 0.10 . 1 . . . . . 78 ALA N . 19770 1 340 . 1 . 1 79 79 ASN H H 1 7.510 0.01 . 1 . . . . . 79 ASN H . 19770 1 341 . 1 . 1 79 79 ASN HA H 1 4.095 0.01 . 1 . . . . . 79 ASN HA . 19770 1 342 . 1 . 1 79 79 ASN C C 13 177.030 0.10 . 1 . . . . . 79 ASN C . 19770 1 343 . 1 . 1 79 79 ASN CA C 13 55.452 0.10 . 1 . . . . . 79 ASN CA . 19770 1 344 . 1 . 1 79 79 ASN CB C 13 36.752 0.10 . 1 . . . . . 79 ASN CB . 19770 1 345 . 1 . 1 79 79 ASN N N 15 119.488 0.10 . 1 . . . . . 79 ASN N . 19770 1 346 . 1 . 1 80 80 ILE H H 1 7.573 0.01 . 1 . . . . . 80 ILE H . 19770 1 347 . 1 . 1 80 80 ILE HA H 1 3.163 0.01 . 1 . . . . . 80 ILE HA . 19770 1 348 . 1 . 1 80 80 ILE C C 13 178.123 0.10 . 1 . . . . . 80 ILE C . 19770 1 349 . 1 . 1 80 80 ILE CA C 13 66.377 0.10 . 1 . . . . . 80 ILE CA . 19770 1 350 . 1 . 1 80 80 ILE N N 15 123.295 0.10 . 1 . . . . . 80 ILE N . 19770 1 351 . 1 . 1 81 81 ASP H H 1 9.050 0.01 . 1 . . . . . 81 ASP H . 19770 1 352 . 1 . 1 81 81 ASP C C 13 179.180 0.10 . 1 . . . . . 81 ASP C . 19770 1 353 . 1 . 1 81 81 ASP CA C 13 57.430 0.10 . 1 . . . . . 81 ASP CA . 19770 1 354 . 1 . 1 81 81 ASP CB C 13 39.463 0.10 . 1 . . . . . 81 ASP CB . 19770 1 355 . 1 . 1 81 81 ASP N N 15 120.940 0.10 . 1 . . . . . 81 ASP N . 19770 1 356 . 1 . 1 82 82 GLU H H 1 7.691 0.01 . 1 . . . . . 82 GLU H . 19770 1 357 . 1 . 1 82 82 GLU HA H 1 4.720 0.01 . 1 . . . . . 82 GLU HA . 19770 1 358 . 1 . 1 82 82 GLU C C 13 178.530 0.10 . 1 . . . . . 82 GLU C . 19770 1 359 . 1 . 1 82 82 GLU CA C 13 58.315 0.10 . 1 . . . . . 82 GLU CA . 19770 1 360 . 1 . 1 82 82 GLU CB C 13 27.671 0.10 . 1 . . . . . 82 GLU CB . 19770 1 361 . 1 . 1 82 82 GLU N N 15 124.942 0.10 . 1 . . . . . 82 GLU N . 19770 1 362 . 1 . 1 83 83 GLY H H 1 7.715 0.01 . 1 . . . . . 83 GLY H . 19770 1 363 . 1 . 1 83 83 GLY HA2 H 1 3.177 0.01 . 2 . . . . . 83 GLY HA . 19770 1 364 . 1 . 1 83 83 GLY HA3 H 1 3.177 0.01 . 2 . . . . . 83 GLY HA . 19770 1 365 . 1 . 1 83 83 GLY C C 13 174.471 0.10 . 1 . . . . . 83 GLY C . 19770 1 366 . 1 . 1 83 83 GLY CA C 13 47.511 0.10 . 1 . . . . . 83 GLY CA . 19770 1 367 . 1 . 1 83 83 GLY N N 15 105.869 0.10 . 1 . . . . . 83 GLY N . 19770 1 368 . 1 . 1 84 84 LYS H H 1 8.666 0.01 . 1 . . . . . 84 LYS H . 19770 1 369 . 1 . 1 84 84 LYS C C 13 178.306 0.10 . 1 . . . . . 84 LYS C . 19770 1 370 . 1 . 1 84 84 LYS CA C 13 61.678 0.10 . 1 . . . . . 84 LYS CA . 19770 1 371 . 1 . 1 84 84 LYS CB C 13 31.367 0.10 . 1 . . . . . 84 LYS CB . 19770 1 372 . 1 . 1 84 84 LYS N N 15 119.944 0.10 . 1 . . . . . 84 LYS N . 19770 1 373 . 1 . 1 85 85 ARG H H 1 8.398 0.01 . 1 . . . . . 85 ARG H . 19770 1 374 . 1 . 1 85 85 ARG CA C 13 59.575 0.10 . 1 . . . . . 85 ARG CA . 19770 1 375 . 1 . 1 85 85 ARG CB C 13 30.114 0.10 . 1 . . . . . 85 ARG CB . 19770 1 376 . 1 . 1 85 85 ARG N N 15 122.256 0.10 . 1 . . . . . 85 ARG N . 19770 1 377 . 1 . 1 86 86 LEU H H 1 7.656 0.01 . 1 . . . . . 86 LEU H . 19770 1 378 . 1 . 1 86 86 LEU HA H 1 3.968 0.01 . 1 . . . . . 86 LEU HA . 19770 1 379 . 1 . 1 86 86 LEU C C 13 178.571 0.10 . 1 . . . . . 86 LEU C . 19770 1 380 . 1 . 1 86 86 LEU CA C 13 57.737 0.10 . 1 . . . . . 86 LEU CA . 19770 1 381 . 1 . 1 86 86 LEU CB C 13 41.910 0.10 . 1 . . . . . 86 LEU CB . 19770 1 382 . 1 . 1 86 86 LEU N N 15 121.018 0.10 . 1 . . . . . 86 LEU N . 19770 1 383 . 1 . 1 87 87 PHE H H 1 7.884 0.01 . 1 . . . . . 87 PHE H . 19770 1 384 . 1 . 1 87 87 PHE HA H 1 3.929 0.01 . 1 . . . . . 87 PHE HA . 19770 1 385 . 1 . 1 87 87 PHE C C 13 178.625 0.10 . 1 . . . . . 87 PHE C . 19770 1 386 . 1 . 1 87 87 PHE CA C 13 63.270 0.10 . 1 . . . . . 87 PHE CA . 19770 1 387 . 1 . 1 87 87 PHE N N 15 118.694 0.10 . 1 . . . . . 87 PHE N . 19770 1 388 . 1 . 1 88 88 ALA H H 1 8.280 0.01 . 1 . . . . . 88 ALA H . 19770 1 389 . 1 . 1 88 88 ALA C C 13 179.935 0.10 . 1 . . . . . 88 ALA C . 19770 1 390 . 1 . 1 88 88 ALA CA C 13 55.320 0.10 . 1 . . . . . 88 ALA CA . 19770 1 391 . 1 . 1 88 88 ALA N N 15 121.102 0.10 . 1 . . . . . 88 ALA N . 19770 1 392 . 1 . 1 89 89 LEU H H 1 8.376 0.01 . 1 . . . . . 89 LEU H . 19770 1 393 . 1 . 1 89 89 LEU HA H 1 4.210 0.01 . 1 . . . . . 89 LEU HA . 19770 1 394 . 1 . 1 89 89 LEU CA C 13 57.373 0.10 . 1 . . . . . 89 LEU CA . 19770 1 395 . 1 . 1 89 89 LEU N N 15 123.024 0.10 . 1 . . . . . 89 LEU N . 19770 1 396 . 1 . 1 90 90 ALA H H 1 8.187 0.01 . 1 . . . . . 90 ALA H . 19770 1 397 . 1 . 1 90 90 ALA HA H 1 3.869 0.01 . 1 . . . . . 90 ALA HA . 19770 1 398 . 1 . 1 90 90 ALA HB1 H 1 1.437 0.01 . 1 . . . . . 90 ALA HB . 19770 1 399 . 1 . 1 90 90 ALA HB2 H 1 1.437 0.01 . 1 . . . . . 90 ALA HB . 19770 1 400 . 1 . 1 90 90 ALA HB3 H 1 1.437 0.01 . 1 . . . . . 90 ALA HB . 19770 1 401 . 1 . 1 90 90 ALA C C 13 178.401 0.10 . 1 . . . . . 90 ALA C . 19770 1 402 . 1 . 1 90 90 ALA CA C 13 55.703 0.10 . 1 . . . . . 90 ALA CA . 19770 1 403 . 1 . 1 90 90 ALA CB C 13 17.666 0.10 . 1 . . . . . 90 ALA CB . 19770 1 404 . 1 . 1 90 90 ALA N N 15 121.840 0.10 . 1 . . . . . 90 ALA N . 19770 1 405 . 1 . 1 91 91 ASN H H 1 7.408 0.01 . 1 . . . . . 91 ASN H . 19770 1 406 . 1 . 1 91 91 ASN C C 13 175.382 0.10 . 1 . . . . . 91 ASN C . 19770 1 407 . 1 . 1 91 91 ASN CA C 13 57.952 0.10 . 1 . . . . . 91 ASN CA . 19770 1 408 . 1 . 1 91 91 ASN CB C 13 41.611 0.10 . 1 . . . . . 91 ASN CB . 19770 1 409 . 1 . 1 91 91 ASN N N 15 116.738 0.10 . 1 . . . . . 91 ASN N . 19770 1 410 . 1 . 1 92 92 GLN H H 1 8.164 0.01 . 1 . . . . . 92 GLN H . 19770 1 411 . 1 . 1 92 92 GLN HA H 1 3.944 0.01 . 1 . . . . . 92 GLN HA . 19770 1 412 . 1 . 1 92 92 GLN C C 13 178.413 0.10 . 1 . . . . . 92 GLN C . 19770 1 413 . 1 . 1 92 92 GLN CA C 13 58.212 0.10 . 1 . . . . . 92 GLN CA . 19770 1 414 . 1 . 1 92 92 GLN CB C 13 29.063 0.10 . 1 . . . . . 92 GLN CB . 19770 1 415 . 1 . 1 92 92 GLN N N 15 117.991 0.10 . 1 . . . . . 92 GLN N . 19770 1 416 . 1 . 1 93 93 LYS H H 1 8.459 0.01 . 1 . . . . . 93 LYS H . 19770 1 417 . 1 . 1 93 93 LYS HA H 1 4.099 0.01 . 1 . . . . . 93 LYS HA . 19770 1 418 . 1 . 1 93 93 LYS C C 13 176.511 0.10 . 1 . . . . . 93 LYS C . 19770 1 419 . 1 . 1 93 93 LYS CA C 13 60.458 0.10 . 1 . . . . . 93 LYS CA . 19770 1 420 . 1 . 1 93 93 LYS CB C 13 35.007 0.10 . 1 . . . . . 93 LYS CB . 19770 1 421 . 1 . 1 93 93 LYS N N 15 116.612 0.10 . 1 . . . . . 93 LYS N . 19770 1 422 . 1 . 1 94 94 CYS H H 1 7.759 0.01 . 1 . . . . . 94 CYS H . 19770 1 423 . 1 . 1 94 94 CYS HA H 1 5.279 0.01 . 1 . . . . . 94 CYS HA . 19770 1 424 . 1 . 1 94 94 CYS CA C 13 51.998 0.10 . 1 . . . . . 94 CYS CA . 19770 1 425 . 1 . 1 94 94 CYS N N 15 113.337 0.10 . 1 . . . . . 94 CYS N . 19770 1 426 . 1 . 1 96 96 ASN H H 1 8.458 0.01 . 1 . . . . . 96 ASN H . 19770 1 427 . 1 . 1 96 96 ASN HA H 1 4.835 0.01 . 1 . . . . . 96 ASN HA . 19770 1 428 . 1 . 1 96 96 ASN C C 13 175.002 0.10 . 1 . . . . . 96 ASN C . 19770 1 429 . 1 . 1 96 96 ASN CA C 13 52.596 0.10 . 1 . . . . . 96 ASN CA . 19770 1 430 . 1 . 1 96 96 ASN CB C 13 39.146 0.10 . 1 . . . . . 96 ASN CB . 19770 1 431 . 1 . 1 96 96 ASN N N 15 115.294 0.10 . 1 . . . . . 96 ASN N . 19770 1 432 . 1 . 1 97 97 THR H H 1 7.795 0.01 . 1 . . . . . 97 THR H . 19770 1 433 . 1 . 1 97 97 THR HA H 1 4.512 0.01 . 1 . . . . . 97 THR HA . 19770 1 434 . 1 . 1 97 97 THR CA C 13 60.688 0.10 . 1 . . . . . 97 THR CA . 19770 1 435 . 1 . 1 97 97 THR CB C 13 70.704 0.10 . 1 . . . . . 97 THR CB . 19770 1 436 . 1 . 1 97 97 THR N N 15 123.035 0.10 . 1 . . . . . 97 THR N . 19770 1 437 . 1 . 1 99 99 VAL H H 1 8.309 0.01 . 1 . . . . . 99 VAL H . 19770 1 438 . 1 . 1 99 99 VAL HA H 1 5.009 0.01 . 1 . . . . . 99 VAL HA . 19770 1 439 . 1 . 1 99 99 VAL C C 13 175.734 0.10 . 1 . . . . . 99 VAL C . 19770 1 440 . 1 . 1 99 99 VAL CA C 13 60.123 0.10 . 1 . . . . . 99 VAL CA . 19770 1 441 . 1 . 1 99 99 VAL N N 15 123.180 0.10 . 1 . . . . . 99 VAL N . 19770 1 442 . 1 . 1 100 100 VAL H H 1 9.539 0.01 . 1 . . . . . 100 VAL H . 19770 1 443 . 1 . 1 100 100 VAL HA H 1 5.294 0.01 . 1 . . . . . 100 VAL HA . 19770 1 444 . 1 . 1 100 100 VAL C C 13 173.949 0.10 . 1 . . . . . 100 VAL C . 19770 1 445 . 1 . 1 100 100 VAL CA C 13 58.323 0.10 . 1 . . . . . 100 VAL CA . 19770 1 446 . 1 . 1 100 100 VAL CB C 13 35.358 0.10 . 1 . . . . . 100 VAL CB . 19770 1 447 . 1 . 1 100 100 VAL N N 15 118.772 0.10 . 1 . . . . . 100 VAL N . 19770 1 448 . 1 . 1 101 101 ALA H H 1 8.527 0.01 . 1 . . . . . 101 ALA H . 19770 1 449 . 1 . 1 101 101 ALA HA H 1 6.173 0.01 . 1 . . . . . 101 ALA HA . 19770 1 450 . 1 . 1 101 101 ALA C C 13 175.809 0.10 . 1 . . . . . 101 ALA C . 19770 1 451 . 1 . 1 101 101 ALA CA C 13 49.099 0.10 . 1 . . . . . 101 ALA CA . 19770 1 452 . 1 . 1 101 101 ALA N N 15 120.992 0.10 . 1 . . . . . 101 ALA N . 19770 1 453 . 1 . 1 102 102 GLY H H 1 8.926 0.01 . 1 . . . . . 102 GLY H . 19770 1 454 . 1 . 1 102 102 GLY HA2 H 1 5.992 0.01 . 1 . . . . . 102 GLY HA2 . 19770 1 455 . 1 . 1 102 102 GLY HA3 H 1 3.722 0.01 . 1 . . . . . 102 GLY HA3 . 19770 1 456 . 1 . 1 102 102 GLY C C 13 171.807 0.10 . 1 . . . . . 102 GLY C . 19770 1 457 . 1 . 1 102 102 GLY CA C 13 44.740 0.10 . 1 . . . . . 102 GLY CA . 19770 1 458 . 1 . 1 102 102 GLY N N 15 104.147 0.10 . 1 . . . . . 102 GLY N . 19770 1 459 . 1 . 1 103 103 GLY H H 1 7.972 0.01 . 1 . . . . . 103 GLY H . 19770 1 460 . 1 . 1 103 103 GLY HA2 H 1 4.316 0.01 . 2 . . . . . 103 GLY HA . 19770 1 461 . 1 . 1 103 103 GLY HA3 H 1 4.316 0.01 . 2 . . . . . 103 GLY HA . 19770 1 462 . 1 . 1 103 103 GLY C C 13 170.926 0.10 . 1 . . . . . 103 GLY C . 19770 1 463 . 1 . 1 103 103 GLY CA C 13 45.054 0.10 . 1 . . . . . 103 GLY CA . 19770 1 464 . 1 . 1 103 103 GLY N N 15 103.446 0.10 . 1 . . . . . 103 GLY N . 19770 1 465 . 1 . 1 104 104 TYR H H 1 7.741 0.01 . 1 . . . . . 104 TYR H . 19770 1 466 . 1 . 1 104 104 TYR HA H 1 6.084 0.01 . 1 . . . . . 104 TYR HA . 19770 1 467 . 1 . 1 104 104 TYR C C 13 174.318 0.10 . 1 . . . . . 104 TYR C . 19770 1 468 . 1 . 1 104 104 TYR CA C 13 52.444 0.10 . 1 . . . . . 104 TYR CA . 19770 1 469 . 1 . 1 104 104 TYR CB C 13 42.943 0.10 . 1 . . . . . 104 TYR CB . 19770 1 470 . 1 . 1 104 104 TYR N N 15 125.559 0.10 . 1 . . . . . 104 TYR N . 19770 1 471 . 1 . 1 105 105 SER H H 1 8.942 0.01 . 1 . . . . . 105 SER H . 19770 1 472 . 1 . 1 105 105 SER N N 15 127.726 0.10 . 1 . . . . . 105 SER N . 19770 1 473 . 1 . 1 107 107 GLY H H 1 8.450 0.01 . 1 . . . . . 107 GLY H . 19770 1 474 . 1 . 1 107 107 GLY C C 13 176.640 0.10 . 1 . . . . . 107 GLY C . 19770 1 475 . 1 . 1 107 107 GLY CA C 13 47.050 0.10 . 1 . . . . . 107 GLY CA . 19770 1 476 . 1 . 1 107 107 GLY N N 15 108.530 0.10 . 1 . . . . . 107 GLY N . 19770 1 477 . 1 . 1 108 108 ALA H H 1 7.456 0.01 . 1 . . . . . 108 ALA H . 19770 1 478 . 1 . 1 108 108 ALA HA H 1 3.866 0.01 . 1 . . . . . 108 ALA HA . 19770 1 479 . 1 . 1 108 108 ALA C C 13 178.270 0.10 . 1 . . . . . 108 ALA C . 19770 1 480 . 1 . 1 108 108 ALA CA C 13 54.300 0.10 . 1 . . . . . 108 ALA CA . 19770 1 481 . 1 . 1 108 108 ALA CB C 13 19.118 0.10 . 1 . . . . . 108 ALA CB . 19770 1 482 . 1 . 1 108 108 ALA N N 15 123.566 0.10 . 1 . . . . . 108 ALA N . 19770 1 483 . 1 . 1 109 109 ALA H H 1 7.144 0.01 . 1 . . . . . 109 ALA H . 19770 1 484 . 1 . 1 109 109 ALA C C 13 179.900 0.10 . 1 . . . . . 109 ALA C . 19770 1 485 . 1 . 1 109 109 ALA CA C 13 55.894 0.10 . 1 . . . . . 109 ALA CA . 19770 1 486 . 1 . 1 109 109 ALA CB C 13 16.623 0.10 . 1 . . . . . 109 ALA CB . 19770 1 487 . 1 . 1 109 109 ALA N N 15 120.849 0.10 . 1 . . . . . 109 ALA N . 19770 1 488 . 1 . 1 111 111 ILE H H 1 8.086 0.01 . 1 . . . . . 111 ILE H . 19770 1 489 . 1 . 1 111 111 ILE CA C 13 61.268 0.10 . 1 . . . . . 111 ILE CA . 19770 1 490 . 1 . 1 111 111 ILE CB C 13 35.274 0.10 . 1 . . . . . 111 ILE CB . 19770 1 491 . 1 . 1 111 111 ILE N N 15 119.834 0.10 . 1 . . . . . 111 ILE N . 19770 1 492 . 1 . 1 112 112 ALA H H 1 8.121 0.01 . 1 . . . . . 112 ALA H . 19770 1 493 . 1 . 1 112 112 ALA CA C 13 55.185 0.10 . 1 . . . . . 112 ALA CA . 19770 1 494 . 1 . 1 112 112 ALA CB C 13 20.084 0.10 . 1 . . . . . 112 ALA CB . 19770 1 495 . 1 . 1 112 112 ALA N N 15 120.347 0.10 . 1 . . . . . 112 ALA N . 19770 1 496 . 1 . 1 113 113 ALA H H 1 7.636 0.01 . 1 . . . . . 113 ALA H . 19770 1 497 . 1 . 1 113 113 ALA HA H 1 3.891 0.01 . 1 . . . . . 113 ALA HA . 19770 1 498 . 1 . 1 113 113 ALA C C 13 180.515 0.10 . 1 . . . . . 113 ALA C . 19770 1 499 . 1 . 1 113 113 ALA CA C 13 54.307 0.10 . 1 . . . . . 113 ALA CA . 19770 1 500 . 1 . 1 113 113 ALA CB C 13 17.734 0.10 . 1 . . . . . 113 ALA CB . 19770 1 501 . 1 . 1 113 113 ALA N N 15 117.327 0.10 . 1 . . . . . 113 ALA N . 19770 1 502 . 1 . 1 114 114 ALA H H 1 8.589 0.01 . 1 . . . . . 114 ALA H . 19770 1 503 . 1 . 1 114 114 ALA C C 13 178.549 0.10 . 1 . . . . . 114 ALA C . 19770 1 504 . 1 . 1 114 114 ALA CA C 13 55.604 0.10 . 1 . . . . . 114 ALA CA . 19770 1 505 . 1 . 1 114 114 ALA N N 15 120.541 0.10 . 1 . . . . . 114 ALA N . 19770 1 506 . 1 . 1 115 115 VAL H H 1 8.429 0.01 . 1 . . . . . 115 VAL H . 19770 1 507 . 1 . 1 115 115 VAL C C 13 178.452 0.10 . 1 . . . . . 115 VAL C . 19770 1 508 . 1 . 1 115 115 VAL CA C 13 65.877 0.10 . 1 . . . . . 115 VAL CA . 19770 1 509 . 1 . 1 115 115 VAL CB C 13 30.400 0.10 . 1 . . . . . 115 VAL CB . 19770 1 510 . 1 . 1 115 115 VAL N N 15 116.034 0.10 . 1 . . . . . 115 VAL N . 19770 1 511 . 1 . 1 116 116 SER H H 1 7.654 0.01 . 1 . . . . . 116 SER H . 19770 1 512 . 1 . 1 116 116 SER C C 13 175.579 0.10 . 1 . . . . . 116 SER C . 19770 1 513 . 1 . 1 116 116 SER CA C 13 61.002 0.10 . 1 . . . . . 116 SER CA . 19770 1 514 . 1 . 1 116 116 SER CB C 13 64.939 0.10 . 1 . . . . . 116 SER CB . 19770 1 515 . 1 . 1 116 116 SER N N 15 113.067 0.10 . 1 . . . . . 116 SER N . 19770 1 516 . 1 . 1 117 117 GLU H H 1 7.130 0.01 . 1 . . . . . 117 GLU H . 19770 1 517 . 1 . 1 117 117 GLU C C 13 176.582 0.10 . 1 . . . . . 117 GLU C . 19770 1 518 . 1 . 1 117 117 GLU CA C 13 56.195 0.10 . 1 . . . . . 117 GLU CA . 19770 1 519 . 1 . 1 117 117 GLU CB C 13 30.656 0.10 . 1 . . . . . 117 GLU CB . 19770 1 520 . 1 . 1 117 117 GLU N N 15 120.416 0.10 . 1 . . . . . 117 GLU N . 19770 1 521 . 1 . 1 118 118 LEU H H 1 7.331 0.01 . 1 . . . . . 118 LEU H . 19770 1 522 . 1 . 1 118 118 LEU HA H 1 4.286 0.01 . 1 . . . . . 118 LEU HA . 19770 1 523 . 1 . 1 118 118 LEU C C 13 176.123 0.10 . 1 . . . . . 118 LEU C . 19770 1 524 . 1 . 1 118 118 LEU CA C 13 54.716 0.10 . 1 . . . . . 118 LEU CA . 19770 1 525 . 1 . 1 118 118 LEU CB C 13 42.665 0.10 . 1 . . . . . 118 LEU CB . 19770 1 526 . 1 . 1 118 118 LEU N N 15 120.992 0.10 . 1 . . . . . 118 LEU N . 19770 1 527 . 1 . 1 119 119 SER H H 1 8.409 0.01 . 1 . . . . . 119 SER H . 19770 1 528 . 1 . 1 119 119 SER HA H 1 4.592 0.01 . 1 . . . . . 119 SER HA . 19770 1 529 . 1 . 1 119 119 SER C C 13 174.981 0.10 . 1 . . . . . 119 SER C . 19770 1 530 . 1 . 1 119 119 SER CA C 13 57.180 0.10 . 1 . . . . . 119 SER CA . 19770 1 531 . 1 . 1 119 119 SER CB C 13 65.554 0.10 . 1 . . . . . 119 SER CB . 19770 1 532 . 1 . 1 119 119 SER N N 15 114.473 0.10 . 1 . . . . . 119 SER N . 19770 1 533 . 1 . 1 120 120 GLY H H 1 8.762 0.01 . 1 . . . . . 120 GLY H . 19770 1 534 . 1 . 1 120 120 GLY HA2 H 1 4.733 0.01 . 2 . . . . . 120 GLY HA . 19770 1 535 . 1 . 1 120 120 GLY HA3 H 1 4.733 0.01 . 2 . . . . . 120 GLY HA . 19770 1 536 . 1 . 1 120 120 GLY C C 13 175.731 0.10 . 1 . . . . . 120 GLY C . 19770 1 537 . 1 . 1 120 120 GLY CA C 13 47.039 0.10 . 1 . . . . . 120 GLY CA . 19770 1 538 . 1 . 1 120 120 GLY N N 15 109.659 0.10 . 1 . . . . . 120 GLY N . 19770 1 539 . 1 . 1 121 121 ALA H H 1 8.908 0.01 . 1 . . . . . 121 ALA H . 19770 1 540 . 1 . 1 121 121 ALA CA C 13 54.579 0.10 . 1 . . . . . 121 ALA CA . 19770 1 541 . 1 . 1 121 121 ALA CB C 13 18.292 0.10 . 1 . . . . . 121 ALA CB . 19770 1 542 . 1 . 1 121 121 ALA N N 15 127.614 0.10 . 1 . . . . . 121 ALA N . 19770 1 543 . 1 . 1 122 122 VAL H H 1 7.527 0.01 . 1 . . . . . 122 VAL H . 19770 1 544 . 1 . 1 122 122 VAL HA H 1 3.534 0.01 . 1 . . . . . 122 VAL HA . 19770 1 545 . 1 . 1 122 122 VAL C C 13 176.550 0.10 . 1 . . . . . 122 VAL C . 19770 1 546 . 1 . 1 122 122 VAL CA C 13 66.177 0.10 . 1 . . . . . 122 VAL CA . 19770 1 547 . 1 . 1 122 122 VAL CB C 13 30.863 0.10 . 1 . . . . . 122 VAL CB . 19770 1 548 . 1 . 1 122 122 VAL N N 15 118.025 0.10 . 1 . . . . . 122 VAL N . 19770 1 549 . 1 . 1 123 123 LYS H H 1 7.097 0.01 . 1 . . . . . 123 LYS H . 19770 1 550 . 1 . 1 123 123 LYS HA H 1 3.573 0.01 . 1 . . . . . 123 LYS HA . 19770 1 551 . 1 . 1 123 123 LYS C C 13 178.583 0.10 . 1 . . . . . 123 LYS C . 19770 1 552 . 1 . 1 123 123 LYS CA C 13 59.576 0.10 . 1 . . . . . 123 LYS CA . 19770 1 553 . 1 . 1 123 123 LYS CB C 13 32.021 0.10 . 1 . . . . . 123 LYS CB . 19770 1 554 . 1 . 1 123 123 LYS N N 15 118.032 0.10 . 1 . . . . . 123 LYS N . 19770 1 555 . 1 . 1 124 124 GLU H H 1 7.535 0.01 . 1 . . . . . 124 GLU H . 19770 1 556 . 1 . 1 124 124 GLU HA H 1 3.891 0.01 . 1 . . . . . 124 GLU HA . 19770 1 557 . 1 . 1 124 124 GLU C C 13 177.540 0.10 . 1 . . . . . 124 GLU C . 19770 1 558 . 1 . 1 124 124 GLU CA C 13 57.701 0.10 . 1 . . . . . 124 GLU CA . 19770 1 559 . 1 . 1 124 124 GLU CB C 13 28.998 0.10 . 1 . . . . . 124 GLU CB . 19770 1 560 . 1 . 1 124 124 GLU N N 15 116.550 0.10 . 1 . . . . . 124 GLU N . 19770 1 561 . 1 . 1 125 125 GLN H H 1 7.393 0.01 . 1 . . . . . 125 GLN H . 19770 1 562 . 1 . 1 125 125 GLN HA H 1 3.878 0.01 . 1 . . . . . 125 GLN HA . 19770 1 563 . 1 . 1 125 125 GLN C C 13 174.838 0.10 . 1 . . . . . 125 GLN C . 19770 1 564 . 1 . 1 125 125 GLN N N 15 120.243 0.10 . 1 . . . . . 125 GLN N . 19770 1 565 . 1 . 1 126 126 VAL H H 1 7.260 0.01 . 1 . . . . . 126 VAL H . 19770 1 566 . 1 . 1 126 126 VAL HA H 1 4.248 0.01 . 1 . . . . . 126 VAL HA . 19770 1 567 . 1 . 1 126 126 VAL C C 13 177.975 0.10 . 1 . . . . . 126 VAL C . 19770 1 568 . 1 . 1 126 126 VAL CA C 13 61.847 0.10 . 1 . . . . . 126 VAL CA . 19770 1 569 . 1 . 1 126 126 VAL CB C 13 28.963 0.10 . 1 . . . . . 126 VAL CB . 19770 1 570 . 1 . 1 126 126 VAL N N 15 117.896 0.10 . 1 . . . . . 126 VAL N . 19770 1 571 . 1 . 1 127 127 LYS H H 1 9.831 0.01 . 1 . . . . . 127 LYS H . 19770 1 572 . 1 . 1 127 127 LYS C C 13 176.526 0.10 . 1 . . . . . 127 LYS C . 19770 1 573 . 1 . 1 127 127 LYS CA C 13 56.068 0.10 . 1 . . . . . 127 LYS CA . 19770 1 574 . 1 . 1 127 127 LYS CB C 13 31.404 0.10 . 1 . . . . . 127 LYS CB . 19770 1 575 . 1 . 1 127 127 LYS N N 15 131.679 0.10 . 1 . . . . . 127 LYS N . 19770 1 576 . 1 . 1 128 128 GLY H H 1 7.174 0.01 . 1 . . . . . 128 GLY H . 19770 1 577 . 1 . 1 128 128 GLY C C 13 171.182 0.10 . 1 . . . . . 128 GLY C . 19770 1 578 . 1 . 1 128 128 GLY CA C 13 45.997 0.10 . 1 . . . . . 128 GLY CA . 19770 1 579 . 1 . 1 128 128 GLY N N 15 103.796 0.10 . 1 . . . . . 128 GLY N . 19770 1 580 . 1 . 1 129 129 VAL H H 1 8.998 0.01 . 1 . . . . . 129 VAL H . 19770 1 581 . 1 . 1 129 129 VAL HA H 1 5.141 0.01 . 1 . . . . . 129 VAL HA . 19770 1 582 . 1 . 1 129 129 VAL C C 13 173.624 0.10 . 1 . . . . . 129 VAL C . 19770 1 583 . 1 . 1 129 129 VAL CA C 13 60.683 0.10 . 1 . . . . . 129 VAL CA . 19770 1 584 . 1 . 1 129 129 VAL CB C 13 35.907 0.10 . 1 . . . . . 129 VAL CB . 19770 1 585 . 1 . 1 129 129 VAL N N 15 120.983 0.10 . 1 . . . . . 129 VAL N . 19770 1 586 . 1 . 1 130 130 ALA H H 1 8.904 0.01 . 1 . . . . . 130 ALA H . 19770 1 587 . 1 . 1 130 130 ALA HA H 1 5.542 0.01 . 1 . . . . . 130 ALA HA . 19770 1 588 . 1 . 1 130 130 ALA C C 13 174.629 0.10 . 1 . . . . . 130 ALA C . 19770 1 589 . 1 . 1 130 130 ALA CA C 13 49.228 0.10 . 1 . . . . . 130 ALA CA . 19770 1 590 . 1 . 1 130 130 ALA CB C 13 21.019 0.10 . 1 . . . . . 130 ALA CB . 19770 1 591 . 1 . 1 130 130 ALA N N 15 128.897 0.10 . 1 . . . . . 130 ALA N . 19770 1 592 . 1 . 1 131 131 LEU H H 1 8.500 0.01 . 1 . . . . . 131 LEU H . 19770 1 593 . 1 . 1 131 131 LEU HA H 1 5.098 0.01 . 1 . . . . . 131 LEU HA . 19770 1 594 . 1 . 1 131 131 LEU C C 13 174.789 0.10 . 1 . . . . . 131 LEU C . 19770 1 595 . 1 . 1 131 131 LEU CA C 13 52.022 0.10 . 1 . . . . . 131 LEU CA . 19770 1 596 . 1 . 1 131 131 LEU CB C 13 44.831 0.10 . 1 . . . . . 131 LEU CB . 19770 1 597 . 1 . 1 131 131 LEU N N 15 120.727 0.10 . 1 . . . . . 131 LEU N . 19770 1 598 . 1 . 1 132 132 PHE H H 1 8.737 0.01 . 1 . . . . . 132 PHE H . 19770 1 599 . 1 . 1 132 132 PHE HA H 1 5.268 0.01 . 1 . . . . . 132 PHE HA . 19770 1 600 . 1 . 1 132 132 PHE C C 13 176.828 0.10 . 1 . . . . . 132 PHE C . 19770 1 601 . 1 . 1 132 132 PHE CA C 13 54.939 0.10 . 1 . . . . . 132 PHE CA . 19770 1 602 . 1 . 1 132 132 PHE CB C 13 40.971 0.10 . 1 . . . . . 132 PHE CB . 19770 1 603 . 1 . 1 132 132 PHE N N 15 118.854 0.10 . 1 . . . . . 132 PHE N . 19770 1 604 . 1 . 1 133 133 GLY H H 1 8.901 0.01 . 1 . . . . . 133 GLY H . 19770 1 605 . 1 . 1 133 133 GLY CA C 13 48.890 0.10 . 1 . . . . . 133 GLY CA . 19770 1 606 . 1 . 1 133 133 GLY N N 15 116.024 0.10 . 1 . . . . . 133 GLY N . 19770 1 607 . 1 . 1 137 137 ASN H H 1 6.658 0.01 . 1 . . . . . 137 ASN H . 19770 1 608 . 1 . 1 137 137 ASN C C 13 175.635 0.10 . 1 . . . . . 137 ASN C . 19770 1 609 . 1 . 1 137 137 ASN CA C 13 58.585 0.10 . 1 . . . . . 137 ASN CA . 19770 1 610 . 1 . 1 137 137 ASN N N 15 119.892 0.10 . 1 . . . . . 137 ASN N . 19770 1 611 . 1 . 1 138 138 LEU H H 1 8.640 0.01 . 1 . . . . . 138 LEU H . 19770 1 612 . 1 . 1 138 138 LEU CA C 13 58.232 0.10 . 1 . . . . . 138 LEU CA . 19770 1 613 . 1 . 1 138 138 LEU N N 15 121.037 0.10 . 1 . . . . . 138 LEU N . 19770 1 614 . 1 . 1 139 139 GLN H H 1 9.984 0.01 . 1 . . . . . 139 GLN H . 19770 1 615 . 1 . 1 139 139 GLN C C 13 177.217 0.10 . 1 . . . . . 139 GLN C . 19770 1 616 . 1 . 1 139 139 GLN CA C 13 60.223 0.10 . 1 . . . . . 139 GLN CA . 19770 1 617 . 1 . 1 139 139 GLN N N 15 123.272 0.10 . 1 . . . . . 139 GLN N . 19770 1 618 . 1 . 1 140 140 ASN H H 1 7.960 0.01 . 1 . . . . . 140 ASN H . 19770 1 619 . 1 . 1 140 140 ASN HA H 1 4.929 0.01 . 1 . . . . . 140 ASN HA . 19770 1 620 . 1 . 1 140 140 ASN CA C 13 51.524 0.10 . 1 . . . . . 140 ASN CA . 19770 1 621 . 1 . 1 140 140 ASN CB C 13 37.726 0.10 . 1 . . . . . 140 ASN CB . 19770 1 622 . 1 . 1 140 140 ASN N N 15 113.165 0.10 . 1 . . . . . 140 ASN N . 19770 1 623 . 1 . 1 141 141 ARG H H 1 7.996 0.01 . 1 . . . . . 141 ARG H . 19770 1 624 . 1 . 1 141 141 ARG HA H 1 3.944 0.01 . 1 . . . . . 141 ARG HA . 19770 1 625 . 1 . 1 141 141 ARG C C 13 177.657 0.10 . 1 . . . . . 141 ARG C . 19770 1 626 . 1 . 1 141 141 ARG CA C 13 56.736 0.10 . 1 . . . . . 141 ARG CA . 19770 1 627 . 1 . 1 141 141 ARG N N 15 121.476 0.10 . 1 . . . . . 141 ARG N . 19770 1 628 . 1 . 1 142 142 GLY H H 1 9.240 0.01 . 1 . . . . . 142 GLY H . 19770 1 629 . 1 . 1 142 142 GLY HA2 H 1 3.955 0.01 . 2 . . . . . 142 GLY HA . 19770 1 630 . 1 . 1 142 142 GLY HA3 H 1 3.955 0.01 . 2 . . . . . 142 GLY HA . 19770 1 631 . 1 . 1 142 142 GLY C C 13 173.817 0.10 . 1 . . . . . 142 GLY C . 19770 1 632 . 1 . 1 142 142 GLY CA C 13 45.526 0.10 . 1 . . . . . 142 GLY CA . 19770 1 633 . 1 . 1 142 142 GLY N N 15 104.851 0.10 . 1 . . . . . 142 GLY N . 19770 1 634 . 1 . 1 143 143 GLY H H 1 7.336 0.01 . 1 . . . . . 143 GLY H . 19770 1 635 . 1 . 1 143 143 GLY HA2 H 1 4.465 0.01 . 2 . . . . . 143 GLY HA . 19770 1 636 . 1 . 1 143 143 GLY HA3 H 1 4.465 0.01 . 2 . . . . . 143 GLY HA . 19770 1 637 . 1 . 1 143 143 GLY C C 13 171.830 0.10 . 1 . . . . . 143 GLY C . 19770 1 638 . 1 . 1 143 143 GLY CA C 13 43.296 0.10 . 1 . . . . . 143 GLY CA . 19770 1 639 . 1 . 1 143 143 GLY N N 15 105.753 0.10 . 1 . . . . . 143 GLY N . 19770 1 640 . 1 . 1 144 144 ILE H H 1 9.447 0.01 . 1 . . . . . 144 ILE H . 19770 1 641 . 1 . 1 144 144 ILE HA H 1 4.223 0.01 . 1 . . . . . 144 ILE HA . 19770 1 642 . 1 . 1 144 144 ILE CA C 13 58.563 0.10 . 1 . . . . . 144 ILE CA . 19770 1 643 . 1 . 1 144 144 ILE N N 15 124.876 0.10 . 1 . . . . . 144 ILE N . 19770 1 644 . 1 . 1 146 146 ASN H H 1 8.627 0.01 . 1 . . . . . 146 ASN H . 19770 1 645 . 1 . 1 146 146 ASN HA H 1 4.133 0.01 . 1 . . . . . 146 ASN HA . 19770 1 646 . 1 . 1 146 146 ASN C C 13 173.374 0.10 . 1 . . . . . 146 ASN C . 19770 1 647 . 1 . 1 146 146 ASN CA C 13 54.036 0.10 . 1 . . . . . 146 ASN CA . 19770 1 648 . 1 . 1 146 146 ASN CB C 13 38.012 0.10 . 1 . . . . . 146 ASN CB . 19770 1 649 . 1 . 1 146 146 ASN N N 15 113.297 0.10 . 1 . . . . . 146 ASN N . 19770 1 650 . 1 . 1 147 147 TYR H H 1 7.677 0.01 . 1 . . . . . 147 TYR H . 19770 1 651 . 1 . 1 147 147 TYR HA H 1 4.937 0.01 . 1 . . . . . 147 TYR HA . 19770 1 652 . 1 . 1 147 147 TYR C C 13 173.770 0.10 . 1 . . . . . 147 TYR C . 19770 1 653 . 1 . 1 147 147 TYR CA C 13 55.275 0.10 . 1 . . . . . 147 TYR CA . 19770 1 654 . 1 . 1 147 147 TYR N N 15 120.930 0.10 . 1 . . . . . 147 TYR N . 19770 1 655 . 1 . 1 149 149 ARG H H 1 9.086 0.01 . 1 . . . . . 149 ARG H . 19770 1 656 . 1 . 1 149 149 ARG CA C 13 59.331 0.10 . 1 . . . . . 149 ARG CA . 19770 1 657 . 1 . 1 149 149 ARG CB C 13 29.366 0.10 . 1 . . . . . 149 ARG CB . 19770 1 658 . 1 . 1 149 149 ARG N N 15 129.254 0.10 . 1 . . . . . 149 ARG N . 19770 1 659 . 1 . 1 150 150 GLU H H 1 9.598 0.01 . 1 . . . . . 150 GLU H . 19770 1 660 . 1 . 1 150 150 GLU C C 13 176.911 0.10 . 1 . . . . . 150 GLU C . 19770 1 661 . 1 . 1 150 150 GLU CA C 13 58.708 0.10 . 1 . . . . . 150 GLU CA . 19770 1 662 . 1 . 1 150 150 GLU CB C 13 27.856 0.10 . 1 . . . . . 150 GLU CB . 19770 1 663 . 1 . 1 150 150 GLU N N 15 117.943 0.10 . 1 . . . . . 150 GLU N . 19770 1 664 . 1 . 1 151 151 ARG H H 1 6.898 0.01 . 1 . . . . . 151 ARG H . 19770 1 665 . 1 . 1 151 151 ARG HA H 1 4.401 0.01 . 1 . . . . . 151 ARG HA . 19770 1 666 . 1 . 1 151 151 ARG C C 13 174.247 0.10 . 1 . . . . . 151 ARG C . 19770 1 667 . 1 . 1 151 151 ARG CA C 13 56.599 0.10 . 1 . . . . . 151 ARG CA . 19770 1 668 . 1 . 1 151 151 ARG N N 15 115.532 0.10 . 1 . . . . . 151 ARG N . 19770 1 669 . 1 . 1 152 152 THR H H 1 7.988 0.01 . 1 . . . . . 152 THR H . 19770 1 670 . 1 . 1 152 152 THR HA H 1 4.924 0.01 . 1 . . . . . 152 THR HA . 19770 1 671 . 1 . 1 152 152 THR C C 13 172.259 0.10 . 1 . . . . . 152 THR C . 19770 1 672 . 1 . 1 152 152 THR CA C 13 62.478 0.10 . 1 . . . . . 152 THR CA . 19770 1 673 . 1 . 1 152 152 THR CB C 13 70.541 0.10 . 1 . . . . . 152 THR CB . 19770 1 674 . 1 . 1 152 152 THR N N 15 117.185 0.10 . 1 . . . . . 152 THR N . 19770 1 675 . 1 . 1 153 153 LYS H H 1 8.618 0.01 . 1 . . . . . 153 LYS H . 19770 1 676 . 1 . 1 153 153 LYS HA H 1 4.068 0.01 . 1 . . . . . 153 LYS HA . 19770 1 677 . 1 . 1 153 153 LYS C C 13 173.240 0.10 . 1 . . . . . 153 LYS C . 19770 1 678 . 1 . 1 153 153 LYS CA C 13 55.036 0.10 . 1 . . . . . 153 LYS CA . 19770 1 679 . 1 . 1 153 153 LYS CB C 13 33.632 0.10 . 1 . . . . . 153 LYS CB . 19770 1 680 . 1 . 1 153 153 LYS N N 15 128.002 0.10 . 1 . . . . . 153 LYS N . 19770 1 681 . 1 . 1 154 154 VAL H H 1 8.413 0.01 . 1 . . . . . 154 VAL H . 19770 1 682 . 1 . 1 154 154 VAL HA H 1 4.095 0.01 . 1 . . . . . 154 VAL HA . 19770 1 683 . 1 . 1 154 154 VAL C C 13 174.751 0.10 . 1 . . . . . 154 VAL C . 19770 1 684 . 1 . 1 154 154 VAL CA C 13 61.095 0.10 . 1 . . . . . 154 VAL CA . 19770 1 685 . 1 . 1 154 154 VAL N N 15 126.808 0.10 . 1 . . . . . 154 VAL N . 19770 1 686 . 1 . 1 155 155 PHE H H 1 9.173 0.01 . 1 . . . . . 155 PHE H . 19770 1 687 . 1 . 1 155 155 PHE HA H 1 4.567 0.01 . 1 . . . . . 155 PHE HA . 19770 1 688 . 1 . 1 155 155 PHE CA C 13 57.015 0.10 . 1 . . . . . 155 PHE CA . 19770 1 689 . 1 . 1 155 155 PHE CB C 13 38.923 0.10 . 1 . . . . . 155 PHE CB . 19770 1 690 . 1 . 1 155 155 PHE N N 15 128.944 0.10 . 1 . . . . . 155 PHE N . 19770 1 691 . 1 . 1 164 164 THR H H 1 7.648 0.01 . 1 . . . . . 164 THR H . 19770 1 692 . 1 . 1 164 164 THR HA H 1 4.376 0.01 . 1 . . . . . 164 THR HA . 19770 1 693 . 1 . 1 164 164 THR C C 13 174.733 0.10 . 1 . . . . . 164 THR C . 19770 1 694 . 1 . 1 164 164 THR CA C 13 60.583 0.10 . 1 . . . . . 164 THR CA . 19770 1 695 . 1 . 1 164 164 THR N N 15 109.623 0.10 . 1 . . . . . 164 THR N . 19770 1 696 . 1 . 1 165 165 GLY H H 1 7.770 0.01 . 1 . . . . . 165 GLY H . 19770 1 697 . 1 . 1 165 165 GLY HA2 H 1 4.121 0.01 . 2 . . . . . 165 GLY HA . 19770 1 698 . 1 . 1 165 165 GLY HA3 H 1 4.121 0.01 . 2 . . . . . 165 GLY HA . 19770 1 699 . 1 . 1 165 165 GLY C C 13 173.842 0.10 . 1 . . . . . 165 GLY C . 19770 1 700 . 1 . 1 165 165 GLY CA C 13 46.165 0.10 . 1 . . . . . 165 GLY CA . 19770 1 701 . 1 . 1 165 165 GLY N N 15 108.369 0.10 . 1 . . . . . 165 GLY N . 19770 1 702 . 1 . 1 166 166 THR H H 1 7.315 0.01 . 1 . . . . . 166 THR H . 19770 1 703 . 1 . 1 166 166 THR HA H 1 4.619 0.01 . 1 . . . . . 166 THR HA . 19770 1 704 . 1 . 1 166 166 THR CA C 13 60.428 0.10 . 1 . . . . . 166 THR CA . 19770 1 705 . 1 . 1 166 166 THR N N 15 112.673 0.10 . 1 . . . . . 166 THR N . 19770 1 706 . 1 . 1 167 167 LEU H H 1 8.604 0.01 . 1 . . . . . 167 LEU H . 19770 1 707 . 1 . 1 167 167 LEU HA H 1 4.299 0.01 . 1 . . . . . 167 LEU HA . 19770 1 708 . 1 . 1 167 167 LEU CA C 13 53.603 0.10 . 1 . . . . . 167 LEU CA . 19770 1 709 . 1 . 1 167 167 LEU N N 15 125.343 0.10 . 1 . . . . . 167 LEU N . 19770 1 710 . 1 . 1 177 177 THR H H 1 7.797 0.01 . 1 . . . . . 177 THR H . 19770 1 711 . 1 . 1 177 177 THR HA H 1 3.343 0.01 . 1 . . . . . 177 THR HA . 19770 1 712 . 1 . 1 177 177 THR CA C 13 66.651 0.10 . 1 . . . . . 177 THR CA . 19770 1 713 . 1 . 1 177 177 THR N N 15 114.366 0.10 . 1 . . . . . 177 THR N . 19770 1 714 . 1 . 1 178 178 ILE H H 1 8.247 0.01 . 1 . . . . . 178 ILE H . 19770 1 715 . 1 . 1 178 178 ILE HA H 1 3.560 0.01 . 1 . . . . . 178 ILE HA . 19770 1 716 . 1 . 1 178 178 ILE C C 13 180.370 0.10 . 1 . . . . . 178 ILE C . 19770 1 717 . 1 . 1 178 178 ILE CA C 13 64.742 0.10 . 1 . . . . . 178 ILE CA . 19770 1 718 . 1 . 1 178 178 ILE CB C 13 36.667 0.10 . 1 . . . . . 178 ILE CB . 19770 1 719 . 1 . 1 178 178 ILE N N 15 124.405 0.10 . 1 . . . . . 178 ILE N . 19770 1 720 . 1 . 1 179 179 GLU H H 1 9.085 0.01 . 1 . . . . . 179 GLU H . 19770 1 721 . 1 . 1 179 179 GLU CA C 13 60.462 0.10 . 1 . . . . . 179 GLU CA . 19770 1 722 . 1 . 1 179 179 GLU CB C 13 28.130 0.10 . 1 . . . . . 179 GLU CB . 19770 1 723 . 1 . 1 179 179 GLU N N 15 124.048 0.10 . 1 . . . . . 179 GLU N . 19770 1 724 . 1 . 1 180 180 ALA H H 1 7.773 0.01 . 1 . . . . . 180 ALA H . 19770 1 725 . 1 . 1 180 180 ALA HA H 1 4.104 0.01 . 1 . . . . . 180 ALA HA . 19770 1 726 . 1 . 1 180 180 ALA C C 13 176.286 0.10 . 1 . . . . . 180 ALA C . 19770 1 727 . 1 . 1 180 180 ALA CA C 13 55.061 0.10 . 1 . . . . . 180 ALA CA . 19770 1 728 . 1 . 1 180 180 ALA CB C 13 19.497 0.10 . 1 . . . . . 180 ALA CB . 19770 1 729 . 1 . 1 180 180 ALA N N 15 120.699 0.10 . 1 . . . . . 180 ALA N . 19770 1 730 . 1 . 1 181 181 ARG H H 1 7.165 0.01 . 1 . . . . . 181 ARG H . 19770 1 731 . 1 . 1 181 181 ARG C C 13 176.037 0.10 . 1 . . . . . 181 ARG C . 19770 1 732 . 1 . 1 181 181 ARG CA C 13 57.199 0.10 . 1 . . . . . 181 ARG CA . 19770 1 733 . 1 . 1 181 181 ARG CB C 13 31.402 0.10 . 1 . . . . . 181 ARG CB . 19770 1 734 . 1 . 1 181 181 ARG N N 15 112.435 0.10 . 1 . . . . . 181 ARG N . 19770 1 735 . 1 . 1 182 182 GLY H H 1 7.289 0.01 . 1 . . . . . 182 GLY H . 19770 1 736 . 1 . 1 182 182 GLY HA2 H 1 4.274 0.01 . 2 . . . . . 182 GLY HA . 19770 1 737 . 1 . 1 182 182 GLY HA3 H 1 4.274 0.01 . 2 . . . . . 182 GLY HA . 19770 1 738 . 1 . 1 182 182 GLY C C 13 173.867 0.10 . 1 . . . . . 182 GLY C . 19770 1 739 . 1 . 1 182 182 GLY CA C 13 45.122 0.10 . 1 . . . . . 182 GLY CA . 19770 1 740 . 1 . 1 182 182 GLY N N 15 104.970 0.10 . 1 . . . . . 182 GLY N . 19770 1 741 . 1 . 1 183 183 GLU H H 1 9.361 0.01 . 1 . . . . . 183 GLU H . 19770 1 742 . 1 . 1 183 183 GLU C C 13 178.834 0.10 . 1 . . . . . 183 GLU C . 19770 1 743 . 1 . 1 183 183 GLU CA C 13 60.348 0.10 . 1 . . . . . 183 GLU CA . 19770 1 744 . 1 . 1 183 183 GLU CB C 13 30.651 0.10 . 1 . . . . . 183 GLU CB . 19770 1 745 . 1 . 1 183 183 GLU N N 15 130.350 0.10 . 1 . . . . . 183 GLU N . 19770 1 746 . 1 . 1 184 184 ALA H H 1 9.320 0.01 . 1 . . . . . 184 ALA H . 19770 1 747 . 1 . 1 184 184 ALA C C 13 178.437 0.10 . 1 . . . . . 184 ALA C . 19770 1 748 . 1 . 1 184 184 ALA CA C 13 55.813 0.10 . 1 . . . . . 184 ALA CA . 19770 1 749 . 1 . 1 184 184 ALA CB C 13 21.044 0.10 . 1 . . . . . 184 ALA CB . 19770 1 750 . 1 . 1 184 184 ALA N N 15 120.146 0.10 . 1 . . . . . 184 ALA N . 19770 1 751 . 1 . 1 185 185 ALA H H 1 6.578 0.01 . 1 . . . . . 185 ALA H . 19770 1 752 . 1 . 1 185 185 ALA HA H 1 3.853 0.01 . 1 . . . . . 185 ALA HA . 19770 1 753 . 1 . 1 185 185 ALA C C 13 178.920 0.10 . 1 . . . . . 185 ALA C . 19770 1 754 . 1 . 1 185 185 ALA CA C 13 55.507 0.10 . 1 . . . . . 185 ALA CA . 19770 1 755 . 1 . 1 185 185 ALA CB C 13 17.178 0.10 . 1 . . . . . 185 ALA CB . 19770 1 756 . 1 . 1 185 185 ALA N N 15 119.977 0.10 . 1 . . . . . 185 ALA N . 19770 1 757 . 1 . 1 186 186 ARG H H 1 7.960 0.01 . 1 . . . . . 186 ARG H . 19770 1 758 . 1 . 1 186 186 ARG HA H 1 3.305 0.01 . 1 . . . . . 186 ARG HA . 19770 1 759 . 1 . 1 186 186 ARG C C 13 177.179 0.10 . 1 . . . . . 186 ARG C . 19770 1 760 . 1 . 1 186 186 ARG CA C 13 60.332 0.10 . 1 . . . . . 186 ARG CA . 19770 1 761 . 1 . 1 186 186 ARG CB C 13 30.063 0.10 . 1 . . . . . 186 ARG CB . 19770 1 762 . 1 . 1 186 186 ARG N N 15 117.283 0.10 . 1 . . . . . 186 ARG N . 19770 1 763 . 1 . 1 187 187 PHE H H 1 8.207 0.01 . 1 . . . . . 187 PHE H . 19770 1 764 . 1 . 1 187 187 PHE C C 13 177.612 0.10 . 1 . . . . . 187 PHE C . 19770 1 765 . 1 . 1 187 187 PHE CA C 13 61.345 0.10 . 1 . . . . . 187 PHE CA . 19770 1 766 . 1 . 1 187 187 PHE CB C 13 38.678 0.10 . 1 . . . . . 187 PHE CB . 19770 1 767 . 1 . 1 187 187 PHE N N 15 120.210 0.10 . 1 . . . . . 187 PHE N . 19770 1 768 . 1 . 1 188 188 LEU H H 1 8.236 0.01 . 1 . . . . . 188 LEU H . 19770 1 769 . 1 . 1 188 188 LEU CA C 13 57.901 0.10 . 1 . . . . . 188 LEU CA . 19770 1 770 . 1 . 1 188 188 LEU CB C 13 41.016 0.10 . 1 . . . . . 188 LEU CB . 19770 1 771 . 1 . 1 188 188 LEU N N 15 117.361 0.10 . 1 . . . . . 188 LEU N . 19770 1 772 . 1 . 1 189 189 ARG H H 1 8.214 0.01 . 1 . . . . . 189 ARG H . 19770 1 773 . 1 . 1 189 189 ARG CA C 13 59.897 0.10 . 1 . . . . . 189 ARG CA . 19770 1 774 . 1 . 1 189 189 ARG CB C 13 28.597 0.10 . 1 . . . . . 189 ARG CB . 19770 1 775 . 1 . 1 189 189 ARG N N 15 120.324 0.10 . 1 . . . . . 189 ARG N . 19770 1 776 . 1 . 1 190 190 ASP H H 1 8.236 0.01 . 1 . . . . . 190 ASP H . 19770 1 777 . 1 . 1 190 190 ASP C C 13 178.947 0.10 . 1 . . . . . 190 ASP C . 19770 1 778 . 1 . 1 190 190 ASP CA C 13 57.070 0.10 . 1 . . . . . 190 ASP CA . 19770 1 779 . 1 . 1 190 190 ASP CB C 13 38.768 0.10 . 1 . . . . . 190 ASP CB . 19770 1 780 . 1 . 1 190 190 ASP N N 15 120.420 0.10 . 1 . . . . . 190 ASP N . 19770 1 781 . 1 . 1 191 191 ARG H H 1 7.797 0.01 . 1 . . . . . 191 ARG H . 19770 1 782 . 1 . 1 191 191 ARG HA H 1 3.904 0.01 . 1 . . . . . 191 ARG HA . 19770 1 783 . 1 . 1 191 191 ARG C C 13 178.449 0.10 . 1 . . . . . 191 ARG C . 19770 1 784 . 1 . 1 191 191 ARG CA C 13 56.654 0.10 . 1 . . . . . 191 ARG CA . 19770 1 785 . 1 . 1 191 191 ARG CB C 13 28.241 0.10 . 1 . . . . . 191 ARG CB . 19770 1 786 . 1 . 1 191 191 ARG N N 15 118.692 0.10 . 1 . . . . . 191 ARG N . 19770 1 787 . 1 . 1 192 192 ILE H H 1 7.807 0.01 . 1 . . . . . 192 ILE H . 19770 1 788 . 1 . 1 192 192 ILE HA H 1 3.345 0.01 . 1 . . . . . 192 ILE HA . 19770 1 789 . 1 . 1 192 192 ILE C C 13 176.787 0.10 . 1 . . . . . 192 ILE C . 19770 1 790 . 1 . 1 192 192 ILE CA C 13 65.483 0.10 . 1 . . . . . 192 ILE CA . 19770 1 791 . 1 . 1 192 192 ILE N N 15 120.291 0.10 . 1 . . . . . 192 ILE N . 19770 1 792 . 1 . 1 193 193 ARG H H 1 7.435 0.01 . 1 . . . . . 193 ARG H . 19770 1 793 . 1 . 1 193 193 ARG HA H 1 4.184 0.01 . 1 . . . . . 193 ARG HA . 19770 1 794 . 1 . 1 193 193 ARG C C 13 175.015 0.10 . 1 . . . . . 193 ARG C . 19770 1 795 . 1 . 1 193 193 ARG CA C 13 56.062 0.10 . 1 . . . . . 193 ARG CA . 19770 1 796 . 1 . 1 193 193 ARG CB C 13 30.415 0.10 . 1 . . . . . 193 ARG CB . 19770 1 797 . 1 . 1 193 193 ARG N N 15 117.661 0.10 . 1 . . . . . 193 ARG N . 19770 1 798 . 1 . 1 194 194 ALA H H 1 7.168 0.01 . 1 . . . . . 194 ALA H . 19770 1 799 . 1 . 1 194 194 ALA HA H 1 3.944 0.01 . 1 . . . . . 194 ALA HA . 19770 1 800 . 1 . 1 194 194 ALA C C 13 182.671 0.10 . 1 . . . . . 194 ALA C . 19770 1 801 . 1 . 1 194 194 ALA CA C 13 54.478 0.10 . 1 . . . . . 194 ALA CA . 19770 1 802 . 1 . 1 194 194 ALA CB C 13 19.381 0.10 . 1 . . . . . 194 ALA CB . 19770 1 803 . 1 . 1 194 194 ALA N N 15 129.142 0.10 . 1 . . . . . 194 ALA N . 19770 1 stop_ save_