data_51784 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51784 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of a Metal-Free Retinal Guanylyl Cyclase Activating Protein 5 (GCAP5) in Zebrafish Photoreceptors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-11 _Entry.Accession_date 2023-01-11 _Entry.Last_release_date 2023-01-11 _Entry.Original_release_date 2023-01-11 _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 Diana Cudia . L. . . 51784 2 Effibe Ahoulou . O. . . 51784 3 James Ames . B. . . 51784 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51784 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 547 51784 '15N chemical shifts' 190 51784 '1H chemical shifts' 684 51784 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-06-22 2023-01-11 update BMRB 'update entry citation' 51784 1 . . 2023-05-24 2023-01-11 original author 'original release' 51784 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51783 'Metal-Free Retinal Guanylyl Cyclase Activating Protein 5 (GCAP5), Mutation (R22A)' 51784 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51784 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37129703 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments of retinal guanylyl cyclase activating protein 5 (GCAP5) with a mutation (R22A) that abolishes dimerization and enhances cyclase activation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 17 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 115 _Citation.Page_last 119 _Citation.Year 2023 _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 Diana Cudia . L. . . 51784 1 2 Effibe Ahoulou . O. . . 51784 1 3 James Ames . B. . . 51784 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51784 _Assembly.ID 1 _Assembly.Name 'Myristoylated apo-GCAP5' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 'apo-GCAP5 WT' 1 $entity_1 . . yes native no no . . . 51784 1 2 'myristic acid' 2 $entity_MYR . . no native no no . . . 51784 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 covalent single . 1 . 1 GLY 1 1 N . 2 . 2 MYR 1 1 C1 . . . . . . . . . . . . 51784 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51784 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GDSSSMSATELSACKCHQWY RKFMTECPSGQLTFYEFKKF FGLKNLSEKSNAYVNTMFKT FDIDDDGCIDFMEYVAALSL VLKGGVQQKLRWYFKLFDMD GSGCIDKDELLLIFKAVQAI NGAEPEISAEDLADIVFNKI DVNGDGELSLEEFMEGISAD EKISEMLTQSLDLTRIVSNI YNDSYIEQEAEIIEDQA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 197 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 GLY . 51784 1 2 3 ASP . 51784 1 3 4 SER . 51784 1 4 5 SER . 51784 1 5 6 SER . 51784 1 6 7 MET . 51784 1 7 8 SER . 51784 1 8 9 ALA . 51784 1 9 10 THR . 51784 1 10 11 GLU . 51784 1 11 12 LEU . 51784 1 12 13 SER . 51784 1 13 14 ALA . 51784 1 14 15 CYS . 51784 1 15 16 LYS . 51784 1 16 17 CYS . 51784 1 17 18 HIS . 51784 1 18 19 GLN . 51784 1 19 20 TRP . 51784 1 20 21 TYR . 51784 1 21 22 ARG . 51784 1 22 23 LYS . 51784 1 23 24 PHE . 51784 1 24 25 MET . 51784 1 25 26 THR . 51784 1 26 27 GLU . 51784 1 27 28 CYS . 51784 1 28 29 PRO . 51784 1 29 30 SER . 51784 1 30 31 GLY . 51784 1 31 32 GLN . 51784 1 32 33 LEU . 51784 1 33 34 THR . 51784 1 34 35 PHE . 51784 1 35 36 TYR . 51784 1 36 37 GLU . 51784 1 37 38 PHE . 51784 1 38 39 LYS . 51784 1 39 40 LYS . 51784 1 40 41 PHE . 51784 1 41 42 PHE . 51784 1 42 43 GLY . 51784 1 43 44 LEU . 51784 1 44 45 LYS . 51784 1 45 46 ASN . 51784 1 46 47 LEU . 51784 1 47 48 SER . 51784 1 48 49 GLU . 51784 1 49 50 LYS . 51784 1 50 51 SER . 51784 1 51 52 ASN . 51784 1 52 53 ALA . 51784 1 53 54 TYR . 51784 1 54 55 VAL . 51784 1 55 56 ASN . 51784 1 56 57 THR . 51784 1 57 58 MET . 51784 1 58 59 PHE . 51784 1 59 60 LYS . 51784 1 60 61 THR . 51784 1 61 62 PHE . 51784 1 62 63 ASP . 51784 1 63 64 ILE . 51784 1 64 65 ASP . 51784 1 65 66 ASP . 51784 1 66 67 ASP . 51784 1 67 68 GLY . 51784 1 68 69 CYS . 51784 1 69 70 ILE . 51784 1 70 71 ASP . 51784 1 71 72 PHE . 51784 1 72 73 MET . 51784 1 73 74 GLU . 51784 1 74 75 TYR . 51784 1 75 76 VAL . 51784 1 76 77 ALA . 51784 1 77 78 ALA . 51784 1 78 79 LEU . 51784 1 79 80 SER . 51784 1 80 81 LEU . 51784 1 81 82 VAL . 51784 1 82 83 LEU . 51784 1 83 84 LYS . 51784 1 84 85 GLY . 51784 1 85 86 GLY . 51784 1 86 87 VAL . 51784 1 87 88 GLN . 51784 1 88 89 GLN . 51784 1 89 90 LYS . 51784 1 90 91 LEU . 51784 1 91 92 ARG . 51784 1 92 93 TRP . 51784 1 93 94 TYR . 51784 1 94 95 PHE . 51784 1 95 96 LYS . 51784 1 96 97 LEU . 51784 1 97 98 PHE . 51784 1 98 99 ASP . 51784 1 99 100 MET . 51784 1 100 101 ASP . 51784 1 101 102 GLY . 51784 1 102 103 SER . 51784 1 103 104 GLY . 51784 1 104 105 CYS . 51784 1 105 106 ILE . 51784 1 106 107 ASP . 51784 1 107 108 LYS . 51784 1 108 109 ASP . 51784 1 109 110 GLU . 51784 1 110 111 LEU . 51784 1 111 112 LEU . 51784 1 112 113 LEU . 51784 1 113 114 ILE . 51784 1 114 115 PHE . 51784 1 115 116 LYS . 51784 1 116 117 ALA . 51784 1 117 118 VAL . 51784 1 118 119 GLN . 51784 1 119 120 ALA . 51784 1 120 121 ILE . 51784 1 121 122 ASN . 51784 1 122 123 GLY . 51784 1 123 124 ALA . 51784 1 124 125 GLU . 51784 1 125 126 PRO . 51784 1 126 127 GLU . 51784 1 127 128 ILE . 51784 1 128 129 SER . 51784 1 129 130 ALA . 51784 1 130 131 GLU . 51784 1 131 132 ASP . 51784 1 132 133 LEU . 51784 1 133 134 ALA . 51784 1 134 135 ASP . 51784 1 135 136 ILE . 51784 1 136 137 VAL . 51784 1 137 138 PHE . 51784 1 138 139 ASN . 51784 1 139 140 LYS . 51784 1 140 141 ILE . 51784 1 141 142 ASP . 51784 1 142 143 VAL . 51784 1 143 144 ASN . 51784 1 144 145 GLY . 51784 1 145 146 ASP . 51784 1 146 147 GLY . 51784 1 147 148 GLU . 51784 1 148 149 LEU . 51784 1 149 150 SER . 51784 1 150 151 LEU . 51784 1 151 152 GLU . 51784 1 152 153 GLU . 51784 1 153 154 PHE . 51784 1 154 155 MET . 51784 1 155 156 GLU . 51784 1 156 157 GLY . 51784 1 157 158 ILE . 51784 1 158 159 SER . 51784 1 159 160 ALA . 51784 1 160 161 ASP . 51784 1 161 162 GLU . 51784 1 162 163 LYS . 51784 1 163 164 ILE . 51784 1 164 165 SER . 51784 1 165 166 GLU . 51784 1 166 167 MET . 51784 1 167 168 LEU . 51784 1 168 169 THR . 51784 1 169 170 GLN . 51784 1 170 171 SER . 51784 1 171 172 LEU . 51784 1 172 173 ASP . 51784 1 173 174 LEU . 51784 1 174 175 THR . 51784 1 175 176 ARG . 51784 1 176 177 ILE . 51784 1 177 178 VAL . 51784 1 178 179 SER . 51784 1 179 180 ASN . 51784 1 180 181 ILE . 51784 1 181 182 TYR . 51784 1 182 183 ASN . 51784 1 183 184 ASP . 51784 1 184 185 SER . 51784 1 185 186 TYR . 51784 1 186 187 ILE . 51784 1 187 188 GLU . 51784 1 188 189 GLN . 51784 1 189 190 GLU . 51784 1 190 191 ALA . 51784 1 191 192 GLU . 51784 1 192 193 ILE . 51784 1 193 194 ILE . 51784 1 194 195 GLU . 51784 1 195 196 ASP . 51784 1 196 197 GLN . 51784 1 197 198 ALA . 51784 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 . GLY 1 1 51784 1 . ASP 2 2 51784 1 . SER 3 3 51784 1 . SER 4 4 51784 1 . SER 5 5 51784 1 . MET 6 6 51784 1 . SER 7 7 51784 1 . ALA 8 8 51784 1 . THR 9 9 51784 1 . GLU 10 10 51784 1 . LEU 11 11 51784 1 . SER 12 12 51784 1 . ALA 13 13 51784 1 . CYS 14 14 51784 1 . LYS 15 15 51784 1 . CYS 16 16 51784 1 . HIS 17 17 51784 1 . GLN 18 18 51784 1 . TRP 19 19 51784 1 . TYR 20 20 51784 1 . ARG 21 21 51784 1 . LYS 22 22 51784 1 . PHE 23 23 51784 1 . MET 24 24 51784 1 . THR 25 25 51784 1 . GLU 26 26 51784 1 . CYS 27 27 51784 1 . PRO 28 28 51784 1 . SER 29 29 51784 1 . GLY 30 30 51784 1 . GLN 31 31 51784 1 . LEU 32 32 51784 1 . THR 33 33 51784 1 . PHE 34 34 51784 1 . TYR 35 35 51784 1 . GLU 36 36 51784 1 . PHE 37 37 51784 1 . LYS 38 38 51784 1 . LYS 39 39 51784 1 . PHE 40 40 51784 1 . PHE 41 41 51784 1 . GLY 42 42 51784 1 . LEU 43 43 51784 1 . LYS 44 44 51784 1 . ASN 45 45 51784 1 . LEU 46 46 51784 1 . SER 47 47 51784 1 . GLU 48 48 51784 1 . LYS 49 49 51784 1 . SER 50 50 51784 1 . ASN 51 51 51784 1 . ALA 52 52 51784 1 . TYR 53 53 51784 1 . VAL 54 54 51784 1 . ASN 55 55 51784 1 . THR 56 56 51784 1 . MET 57 57 51784 1 . PHE 58 58 51784 1 . LYS 59 59 51784 1 . THR 60 60 51784 1 . PHE 61 61 51784 1 . ASP 62 62 51784 1 . ILE 63 63 51784 1 . ASP 64 64 51784 1 . ASP 65 65 51784 1 . ASP 66 66 51784 1 . GLY 67 67 51784 1 . CYS 68 68 51784 1 . ILE 69 69 51784 1 . ASP 70 70 51784 1 . PHE 71 71 51784 1 . MET 72 72 51784 1 . GLU 73 73 51784 1 . TYR 74 74 51784 1 . VAL 75 75 51784 1 . ALA 76 76 51784 1 . ALA 77 77 51784 1 . LEU 78 78 51784 1 . SER 79 79 51784 1 . LEU 80 80 51784 1 . VAL 81 81 51784 1 . LEU 82 82 51784 1 . LYS 83 83 51784 1 . GLY 84 84 51784 1 . GLY 85 85 51784 1 . VAL 86 86 51784 1 . GLN 87 87 51784 1 . GLN 88 88 51784 1 . LYS 89 89 51784 1 . LEU 90 90 51784 1 . ARG 91 91 51784 1 . TRP 92 92 51784 1 . TYR 93 93 51784 1 . PHE 94 94 51784 1 . LYS 95 95 51784 1 . LEU 96 96 51784 1 . PHE 97 97 51784 1 . ASP 98 98 51784 1 . MET 99 99 51784 1 . ASP 100 100 51784 1 . GLY 101 101 51784 1 . SER 102 102 51784 1 . GLY 103 103 51784 1 . CYS 104 104 51784 1 . ILE 105 105 51784 1 . ASP 106 106 51784 1 . LYS 107 107 51784 1 . ASP 108 108 51784 1 . GLU 109 109 51784 1 . LEU 110 110 51784 1 . LEU 111 111 51784 1 . LEU 112 112 51784 1 . ILE 113 113 51784 1 . PHE 114 114 51784 1 . LYS 115 115 51784 1 . ALA 116 116 51784 1 . VAL 117 117 51784 1 . GLN 118 118 51784 1 . ALA 119 119 51784 1 . ILE 120 120 51784 1 . ASN 121 121 51784 1 . GLY 122 122 51784 1 . ALA 123 123 51784 1 . GLU 124 124 51784 1 . PRO 125 125 51784 1 . GLU 126 126 51784 1 . ILE 127 127 51784 1 . SER 128 128 51784 1 . ALA 129 129 51784 1 . GLU 130 130 51784 1 . ASP 131 131 51784 1 . LEU 132 132 51784 1 . ALA 133 133 51784 1 . ASP 134 134 51784 1 . ILE 135 135 51784 1 . VAL 136 136 51784 1 . PHE 137 137 51784 1 . ASN 138 138 51784 1 . LYS 139 139 51784 1 . ILE 140 140 51784 1 . ASP 141 141 51784 1 . VAL 142 142 51784 1 . ASN 143 143 51784 1 . GLY 144 144 51784 1 . ASP 145 145 51784 1 . GLY 146 146 51784 1 . GLU 147 147 51784 1 . LEU 148 148 51784 1 . SER 149 149 51784 1 . LEU 150 150 51784 1 . GLU 151 151 51784 1 . GLU 152 152 51784 1 . PHE 153 153 51784 1 . MET 154 154 51784 1 . GLU 155 155 51784 1 . GLY 156 156 51784 1 . ILE 157 157 51784 1 . SER 158 158 51784 1 . ALA 159 159 51784 1 . ASP 160 160 51784 1 . GLU 161 161 51784 1 . LYS 162 162 51784 1 . ILE 163 163 51784 1 . SER 164 164 51784 1 . GLU 165 165 51784 1 . MET 166 166 51784 1 . LEU 167 167 51784 1 . THR 168 168 51784 1 . GLN 169 169 51784 1 . SER 170 170 51784 1 . LEU 171 171 51784 1 . ASP 172 172 51784 1 . LEU 173 173 51784 1 . THR 174 174 51784 1 . ARG 175 175 51784 1 . ILE 176 176 51784 1 . VAL 177 177 51784 1 . SER 178 178 51784 1 . ASN 179 179 51784 1 . ILE 180 180 51784 1 . TYR 181 181 51784 1 . ASN 182 182 51784 1 . ASP 183 183 51784 1 . SER 184 184 51784 1 . TYR 185 185 51784 1 . ILE 186 186 51784 1 . GLU 187 187 51784 1 . GLN 188 188 51784 1 . GLU 189 189 51784 1 . ALA 190 190 51784 1 . GLU 191 191 51784 1 . ILE 192 192 51784 1 . ILE 193 193 51784 1 . GLU 194 194 51784 1 . ASP 195 195 51784 1 . GLN 196 196 51784 1 . ALA 197 197 51784 1 stop_ save_ save_entity_MYR _Entity.Sf_category entity _Entity.Sf_framecode entity_MYR _Entity.Entry_ID 51784 _Entity.ID 2 _Entity.BMRB_code MYR _Entity.Name entity_MYR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MYR _Entity.Nonpolymer_comp_label $chem_comp_MYR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 228.371 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MYRISTIC ACID' BMRB 51784 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MYRISTIC ACID' BMRB 51784 2 MYR 'Three letter code' 51784 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MYR $chem_comp_MYR 51784 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51784 _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 $entity_1 . 7955 organism . 'Danio rerio' zebrafish . . Eukaryota Metazoa Danio rerio . . . . . . . . . . . . 'Brachydanio rerio' 51784 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51784 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET21 . . . 51784 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MYR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MYR _Chem_comp.Entry_ID 51784 _Chem_comp.ID MYR _Chem_comp.Provenance PDB _Chem_comp.Name 'MYRISTIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MYR _Chem_comp.PDB_code MYR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MYR _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C14 H28 O2' _Chem_comp.Formula_weight 228.371 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ICM _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 CCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 51784 MYR CCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51784 MYR CCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.385 51784 MYR CCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.385 51784 MYR InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) InChI InChI 1.03 51784 MYR O=C(O)CCCCCCCCCCCCC SMILES ACDLabs 12.01 51784 MYR TUNFSRHWOTWDNC-UHFFFAOYSA-N InChIKey InChI 1.03 51784 MYR 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 'tetradecanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 51784 MYR 'tetradecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51784 MYR 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 6.748 . -0.653 . 3.744 . 6.963 -0.121 0.001 1 . 51784 MYR O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 6.160 . -1.704 . 3.756 . 6.889 -1.327 0.001 2 . 51784 MYR O2 O2 O2 O2 . O . . N 0 . . . 1 N Y . . . . 6.245 . 0.389 . 4.316 . 8.165 0.477 -0.004 3 . 51784 MYR C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 8.095 . -0.440 . 3.061 . 5.707 0.712 0.002 4 . 51784 MYR C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 9.236 . -1.264 . 3.627 . 4.485 -0.209 0.001 5 . 51784 MYR C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 9.578 . -0.958 . 5.081 . 3.210 0.637 0.001 6 . 51784 MYR C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 10.773 . -1.735 . 5.635 . 1.988 -0.284 0.001 7 . 51784 MYR C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 11.280 . -1.093 . 6.928 . 0.712 0.561 0.001 8 . 51784 MYR C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 12.782 . -1.170 . 7.157 . -0.510 -0.359 0.000 9 . 51784 MYR C8 C8 C8 C8 . C . . N 0 . . . 1 N N . . . . 13.305 . 0.171 . 7.667 . -1.785 0.486 0.001 10 . 51784 MYR C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 14.245 . 0.011 . 8.840 . -3.007 -0.435 -0.000 11 . 51784 MYR C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 14.363 . 1.259 . 9.699 . -4.282 0.410 0.000 12 . 51784 MYR C11 C11 C11 C11 . C . . N 0 . . . 1 N N . . . . 15.566 . 2.088 . 9.297 . -5.504 -0.510 -0.001 13 . 51784 MYR C12 C12 C12 C12 . C . . N 0 . . . 1 N N . . . . 15.613 . 3.507 . 9.835 . -6.780 0.335 -0.000 14 . 51784 MYR C13 C13 C13 C13 . C . . N 0 . . . 1 N N . . . . 16.815 . 4.232 . 9.253 . -8.002 -0.586 -0.001 15 . 51784 MYR C14 C14 C14 C14 . C . . N 0 . . . 1 N N . . . . 17.118 . 5.584 . 9.876 . -9.277 0.260 -0.001 16 . 51784 MYR HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . 5.406 . 0.165 . 4.702 . 8.942 -0.098 -0.008 17 . 51784 MYR H21 H21 H21 H21 . H . . N 0 . . . 1 N N . . . . 7.983 . -0.697 . 1.997 . 5.688 1.340 0.892 18 . 51784 MYR H22 H22 H22 H22 . H . . N 0 . . . 1 N N . . . . 8.362 . 0.623 . 3.155 . 5.688 1.341 -0.888 19 . 51784 MYR H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . 8.961 . -2.327 . 3.555 . 4.504 -0.837 -0.890 20 . 51784 MYR H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 10.131 . -1.075 . 3.017 . 4.504 -0.838 0.891 21 . 51784 MYR H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 9.801 . 0.116 . 5.162 . 3.191 1.265 0.891 22 . 51784 MYR H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 8.699 . -1.197 . 5.697 . 3.191 1.266 -0.888 23 . 51784 MYR H51 H51 H51 H51 . H . . N 0 . . . 1 N N . . . . 10.466 . -2.771 . 5.842 . 2.007 -0.913 -0.890 24 . 51784 MYR H52 H52 H52 H52 . H . . N 0 . . . 1 N N . . . . 11.582 . -1.734 . 4.890 . 2.007 -0.914 0.890 25 . 51784 MYR H61 H61 H61 H61 . H . . N 0 . . . 1 N N . . . . 10.994 . -0.031 . 6.913 . 0.693 1.190 0.891 26 . 51784 MYR H62 H62 H62 H62 . H . . N 0 . . . 1 N N . . . . 10.783 . -1.594 . 7.772 . 0.693 1.191 -0.889 27 . 51784 MYR H71 H71 H71 H71 . H . . N 0 . . . 1 N N . . . . 12.997 . -1.951 . 7.901 . -0.491 -0.988 -0.890 28 . 51784 MYR H72 H72 H72 H72 . H . . N 0 . . . 1 N N . . . . 13.282 . -1.419 . 6.209 . -0.491 -0.989 0.890 29 . 51784 MYR H81 H81 H81 H81 . H . . N 0 . . . 1 N N . . . . 13.842 . 0.675 . 6.850 . -1.804 1.114 0.891 30 . 51784 MYR H82 H82 H82 H82 . H . . N 0 . . . 1 N N . . . . 12.450 . 0.788 . 7.980 . -1.804 1.115 -0.889 31 . 51784 MYR H91 H91 H91 H91 . H . . N 0 . . . 1 N N . . . . 13.877 . -0.812 . 9.471 . -2.988 -1.063 -0.891 32 . 51784 MYR H92 H92 H92 H92 . H . . N 0 . . . 1 N N . . . . 15.244 . -0.241 . 8.454 . -2.988 -1.064 0.890 33 . 51784 MYR H101 H101 H101 H101 . H . . N 0 . . . 0 N N . . . . 13.453 . 1.865 . 9.579 . -4.301 1.039 0.891 34 . 51784 MYR H102 H102 H102 H102 . H . . N 0 . . . 0 N N . . . . 14.468 . 0.961 . 10.753 . -4.301 1.040 -0.890 35 . 51784 MYR H111 H111 H111 H111 . H . . N 0 . . . 0 N N . . . . 16.467 . 1.565 . 9.650 . -5.485 -1.139 -0.891 36 . 51784 MYR H112 H112 H112 H112 . H . . N 0 . . . 0 N N . . . . 15.582 . 2.145 . 8.199 . -5.485 -1.140 0.889 37 . 51784 MYR H121 H121 H121 H121 . H . . N 0 . . . 0 N N . . . . 14.692 . 4.037 . 9.550 . -6.799 0.964 0.890 38 . 51784 MYR H122 H122 H122 H122 . H . . N 0 . . . 0 N N . . . . 15.697 . 3.480 . 10.931 . -6.799 0.965 -0.890 39 . 51784 MYR H131 H131 H131 H131 . H . . N 0 . . . 0 N N . . . . 17.698 . 3.590 . 9.387 . -7.983 -1.214 -0.891 40 . 51784 MYR H132 H132 H132 H132 . H . . N 0 . . . 0 N N . . . . 16.633 . 4.385 . 8.179 . -7.983 -1.215 0.889 41 . 51784 MYR H141 H141 H141 H141 . H . . N 0 . . . 0 N N . . . . 18.000 . 6.024 . 9.388 . -9.296 0.889 -0.890 42 . 51784 MYR H142 H142 H142 H142 . H . . N 0 . . . 0 N N . . . . 16.254 . 6.251 . 9.742 . -10.148 -0.396 -0.001 43 . 51784 MYR H143 H143 H143 H143 . H . . N 0 . . . 0 N N . . . . 17.319 . 5.456 . 10.950 . -9.296 0.888 0.890 44 . 51784 MYR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 N N 1 . 51784 MYR 2 . SING C1 O2 N N 2 . 51784 MYR 3 . SING C1 C2 N N 3 . 51784 MYR 4 . SING O2 HO2 N N 4 . 51784 MYR 5 . SING C2 C3 N N 5 . 51784 MYR 6 . SING C2 H21 N N 6 . 51784 MYR 7 . SING C2 H22 N N 7 . 51784 MYR 8 . SING C3 C4 N N 8 . 51784 MYR 9 . SING C3 H31 N N 9 . 51784 MYR 10 . SING C3 H32 N N 10 . 51784 MYR 11 . SING C4 C5 N N 11 . 51784 MYR 12 . SING C4 H41 N N 12 . 51784 MYR 13 . SING C4 H42 N N 13 . 51784 MYR 14 . SING C5 C6 N N 14 . 51784 MYR 15 . SING C5 H51 N N 15 . 51784 MYR 16 . SING C5 H52 N N 16 . 51784 MYR 17 . SING C6 C7 N N 17 . 51784 MYR 18 . SING C6 H61 N N 18 . 51784 MYR 19 . SING C6 H62 N N 19 . 51784 MYR 20 . SING C7 C8 N N 20 . 51784 MYR 21 . SING C7 H71 N N 21 . 51784 MYR 22 . SING C7 H72 N N 22 . 51784 MYR 23 . SING C8 C9 N N 23 . 51784 MYR 24 . SING C8 H81 N N 24 . 51784 MYR 25 . SING C8 H82 N N 25 . 51784 MYR 26 . SING C9 C10 N N 26 . 51784 MYR 27 . SING C9 H91 N N 27 . 51784 MYR 28 . SING C9 H92 N N 28 . 51784 MYR 29 . SING C10 C11 N N 29 . 51784 MYR 30 . SING C10 H101 N N 30 . 51784 MYR 31 . SING C10 H102 N N 31 . 51784 MYR 32 . SING C11 C12 N N 32 . 51784 MYR 33 . SING C11 H111 N N 33 . 51784 MYR 34 . SING C11 H112 N N 34 . 51784 MYR 35 . SING C12 C13 N N 35 . 51784 MYR 36 . SING C12 H121 N N 36 . 51784 MYR 37 . SING C12 H122 N N 37 . 51784 MYR 38 . SING C13 C14 N N 38 . 51784 MYR 39 . SING C13 H131 N N 39 . 51784 MYR 40 . SING C13 H132 N N 40 . 51784 MYR 41 . SING C14 H141 N N 41 . 51784 MYR 42 . SING C14 H142 N N 42 . 51784 MYR 43 . SING C14 H143 N N 43 . 51784 MYR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51784 _Sample.ID 1 _Sample.Name 15N-sample _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'apo-GCAP5 WT' '[U-99% 15N]' . . 1 $entity_1 . . 0.75 0.5 1.0 mM . . . . 51784 1 2 Tris-d11 '[U-99% 2H]' . . . . . . 5 . . mM . . . . 51784 1 3 DTT-d10 '[U-99% 2H]' . . . . . . 2 . . mM . . . . 51784 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51784 _Sample.ID 2 _Sample.Name 13C/15N-sample _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'apo-GCAP5 WT' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.75 0.5 1.0 mM . . . . 51784 2 2 Tris-d11 '[U-99% 2H]' . . . . . . 5 . . mM . . . . 51784 2 3 DTT-d10 '[U-99% 2H]' . . . . . . 2 . . mM . . . . 51784 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51784 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 51784 1 pressure 1 . atm 51784 1 temperature 305 . K 51784 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51784 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51784 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51784 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51784 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51784 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51784 _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 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51784 1 2 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51784 1 3 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51784 1 4 '3D HNCOCACB' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51784 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51784 1 6 '2D HBCBCGCDHD' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51784 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51784 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chem_shift_reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51784 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51784 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51784 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51784 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shifts _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 $chem_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' . . . 51784 1 2 '3D HNCO' . . . 51784 1 3 '3D HNCA' . . . 51784 1 4 '3D HNCOCACB' . . . 51784 1 5 '3D HBHA(CO)NH' . . . 51784 1 6 '2D HBCBCGCDHD' . . . 51784 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51784 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 GLY H H 1 8.665 0 . 1 . . . . . 2 G H . 51784 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.785 0 . 2 . . . . . 2 G HA2 . 51784 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.549 0 . 2 . . . . . 2 G HA3 . 51784 1 4 . 1 . 1 1 1 GLY C C 13 173.783 0 . 1 . . . . . 2 G C . 51784 1 5 . 1 . 1 1 1 GLY CA C 13 44.2 0.01 . 1 . . . . . 2 G CA . 51784 1 6 . 1 . 1 1 1 GLY N N 15 113.24 0.062 . 1 . . . . . 2 G N . 51784 1 7 . 1 . 1 2 2 ASP H H 1 8.302 0.002 . 1 . . . . . 3 D H . 51784 1 8 . 1 . 1 2 2 ASP HA H 1 4.673 0 . 1 . . . . . 3 D HA . 51784 1 9 . 1 . 1 2 2 ASP HB2 H 1 2.753 0 . 1 . . . . . 3 D HB . 51784 1 10 . 1 . 1 2 2 ASP HB3 H 1 2.753 0 . 1 . . . . . 3 D HB . 51784 1 11 . 1 . 1 2 2 ASP C C 13 175.429 0 . 1 . . . . . 3 D C . 51784 1 12 . 1 . 1 2 2 ASP CA C 13 52.192 0.04 . 1 . . . . . 3 D CA . 51784 1 13 . 1 . 1 2 2 ASP CB C 13 37.74 0 . 1 . . . . . 3 D CB . 51784 1 14 . 1 . 1 2 2 ASP N N 15 117.243 0.034 . 1 . . . . . 3 D N . 51784 1 15 . 1 . 1 3 3 SER H H 1 8.38 0.002 . 1 . . . . . 4 S H . 51784 1 16 . 1 . 1 3 3 SER HA H 1 4.35 0 . 1 . . . . . 4 S HA . 51784 1 17 . 1 . 1 3 3 SER HB2 H 1 3.859 0 . 1 . . . . . 4 S HB . 51784 1 18 . 1 . 1 3 3 SER HB3 H 1 3.859 0 . 1 . . . . . 4 S HB . 51784 1 19 . 1 . 1 3 3 SER C C 13 174.412 0 . 1 . . . . . 4 S C . 51784 1 20 . 1 . 1 3 3 SER CA C 13 57.858 0.021 . 1 . . . . . 4 S CA . 51784 1 21 . 1 . 1 3 3 SER CB C 13 62.45 0 . 1 . . . . . 4 S CB . 51784 1 22 . 1 . 1 3 3 SER N N 15 115.997 0.018 . 1 . . . . . 4 S N . 51784 1 23 . 1 . 1 4 4 SER H H 1 8.068 0.001 . 1 . . . . . 5 S H . 51784 1 24 . 1 . 1 4 4 SER HA H 1 4.375 0 . 1 . . . . . 5 S HA . 51784 1 25 . 1 . 1 4 4 SER HB2 H 1 3.777 0 . 1 . . . . . 5 S HB . 51784 1 26 . 1 . 1 4 4 SER HB3 H 1 3.777 0 . 1 . . . . . 5 S HB . 51784 1 27 . 1 . 1 4 4 SER C C 13 174.31 0 . 1 . . . . . 5 S C . 51784 1 28 . 1 . 1 4 4 SER CA C 13 57.13 0.011 . 1 . . . . . 5 S CA . 51784 1 29 . 1 . 1 4 4 SER CB C 13 62.565 0 . 1 . . . . . 5 S CB . 51784 1 30 . 1 . 1 4 4 SER N N 15 116.792 0.044 . 1 . . . . . 5 S N . 51784 1 31 . 1 . 1 5 5 SER H H 1 8.168 0.001 . 1 . . . . . 6 S H . 51784 1 32 . 1 . 1 5 5 SER HA H 1 4.365 0 . 1 . . . . . 6 S HA . 51784 1 33 . 1 . 1 5 5 SER HB2 H 1 3.791 0 . 1 . . . . . 6 S HB . 51784 1 34 . 1 . 1 5 5 SER HB3 H 1 3.791 0 . 1 . . . . . 6 S HB . 51784 1 35 . 1 . 1 5 5 SER C C 13 174.186 0 . 1 . . . . . 6 S C . 51784 1 36 . 1 . 1 5 5 SER CA C 13 57.009 0.024 . 1 . . . . . 6 S CA . 51784 1 37 . 1 . 1 5 5 SER CB C 13 62.709 0 . 1 . . . . . 6 S CB . 51784 1 38 . 1 . 1 5 5 SER N N 15 117.588 0.014 . 1 . . . . . 6 S N . 51784 1 39 . 1 . 1 6 6 MET H H 1 8.058 0.002 . 1 . . . . . 7 M H . 51784 1 40 . 1 . 1 6 6 MET HA H 1 4.496 0 . 1 . . . . . 7 M HA . 51784 1 41 . 1 . 1 6 6 MET HB2 H 1 1.889 0 . 1 . . . . . 7 M HB . 51784 1 42 . 1 . 1 6 6 MET HB3 H 1 1.889 0 . 1 . . . . . 7 M HB . 51784 1 43 . 1 . 1 6 6 MET C C 13 175.681 0 . 1 . . . . . 7 M C . 51784 1 44 . 1 . 1 6 6 MET CA C 13 54.651 0.012 . 1 . . . . . 7 M CA . 51784 1 45 . 1 . 1 6 6 MET CB C 13 33.694 0 . 1 . . . . . 7 M CB . 51784 1 46 . 1 . 1 6 6 MET N N 15 122.087 0.012 . 1 . . . . . 7 M N . 51784 1 47 . 1 . 1 7 7 SER H H 1 8.842 0.002 . 1 . . . . . 8 S H . 51784 1 48 . 1 . 1 7 7 SER HA H 1 4.521 0 . 1 . . . . . 8 S HA . 51784 1 49 . 1 . 1 7 7 SER HB2 H 1 4.323 0 . 1 . . . . . 8 S HB . 51784 1 50 . 1 . 1 7 7 SER HB3 H 1 4.323 0 . 1 . . . . . 8 S HB . 51784 1 51 . 1 . 1 7 7 SER C C 13 174.7 0 . 1 . . . . . 8 S C . 51784 1 52 . 1 . 1 7 7 SER CA C 13 56.164 0.002 . 1 . . . . . 8 S CA . 51784 1 53 . 1 . 1 7 7 SER CB C 13 63.96 0 . 1 . . . . . 8 S CB . 51784 1 54 . 1 . 1 7 7 SER N N 15 120.534 0.025 . 1 . . . . . 8 S N . 51784 1 55 . 1 . 1 8 8 ALA H H 1 8.923 0.004 . 1 . . . . . 9 A H . 51784 1 56 . 1 . 1 8 8 ALA HA H 1 4.187 0 . 1 . . . . . 9 A HA . 51784 1 57 . 1 . 1 8 8 ALA HB1 H 1 1.534 0 . 1 . . . . . 9 A HB . 51784 1 58 . 1 . 1 8 8 ALA HB2 H 1 1.534 0 . 1 . . . . . 9 A HB . 51784 1 59 . 1 . 1 8 8 ALA HB3 H 1 1.534 0 . 1 . . . . . 9 A HB . 51784 1 60 . 1 . 1 8 8 ALA C C 13 180.863 0 . 1 . . . . . 9 A C . 51784 1 61 . 1 . 1 8 8 ALA CA C 13 54.255 0 . 1 . . . . . 9 A CA . 51784 1 62 . 1 . 1 8 8 ALA N N 15 124.102 0.033 . 1 . . . . . 9 A N . 51784 1 63 . 1 . 1 9 9 THR H H 1 8.076 0.005 . 1 . . . . . 10 T H . 51784 1 64 . 1 . 1 9 9 THR HA H 1 4.074 0 . 1 . . . . . 10 T HA . 51784 1 65 . 1 . 1 9 9 THR C C 13 177.008 0 . 1 . . . . . 10 T C . 51784 1 66 . 1 . 1 9 9 THR CA C 13 64.245 0.013 . 1 . . . . . 10 T CA . 51784 1 67 . 1 . 1 9 9 THR CB C 13 67.479 0 . 1 . . . . . 10 T CB . 51784 1 68 . 1 . 1 9 9 THR N N 15 112.528 0.051 . 1 . . . . . 10 T N . 51784 1 69 . 1 . 1 10 10 GLU H H 1 7.724 0.001 . 1 . . . . . 11 E H . 51784 1 70 . 1 . 1 10 10 GLU CA C 13 57.918 0 . 1 . . . . . 11 E CA . 51784 1 71 . 1 . 1 10 10 GLU N N 15 124.211 0.023 . 1 . . . . . 11 E N . 51784 1 72 . 1 . 1 11 11 LEU HA H 1 4.248 0 . 1 . . . . . 12 L HA . 51784 1 73 . 1 . 1 11 11 LEU HB2 H 1 1.865 0 . 2 . . . . . 12 L HB2 . 51784 1 74 . 1 . 1 11 11 LEU HB3 H 1 1.677 0 . 2 . . . . . 12 L HB3 . 51784 1 75 . 1 . 1 11 11 LEU C C 13 179.498 0 . 1 . . . . . 12 L C . 51784 1 76 . 1 . 1 11 11 LEU CA C 13 56.884 0.022 . 1 . . . . . 12 L CA . 51784 1 77 . 1 . 1 11 11 LEU CB C 13 40.5 0 . 1 . . . . . 12 L CB . 51784 1 78 . 1 . 1 12 12 SER H H 1 7.979 0.002 . 1 . . . . . 13 S H . 51784 1 79 . 1 . 1 12 12 SER HA H 1 4.025 0 . 1 . . . . . 13 S HA . 51784 1 80 . 1 . 1 12 12 SER C C 13 176.254 0 . 1 . . . . . 13 S C . 51784 1 81 . 1 . 1 12 12 SER CA C 13 60.441 0.007 . 1 . . . . . 13 S CA . 51784 1 82 . 1 . 1 12 12 SER CB C 13 61.615 0 . 1 . . . . . 13 S CB . 51784 1 83 . 1 . 1 12 12 SER N N 15 113.657 0.037 . 1 . . . . . 13 S N . 51784 1 84 . 1 . 1 13 13 ALA H H 1 7.356 0.001 . 1 . . . . . 14 A H . 51784 1 85 . 1 . 1 13 13 ALA HA H 1 4.297 0 . 1 . . . . . 14 A HA . 51784 1 86 . 1 . 1 13 13 ALA HB1 H 1 1.574 0 . 1 . . . . . 14 A HB . 51784 1 87 . 1 . 1 13 13 ALA HB2 H 1 1.574 0 . 1 . . . . . 14 A HB . 51784 1 88 . 1 . 1 13 13 ALA HB3 H 1 1.574 0 . 1 . . . . . 14 A HB . 51784 1 89 . 1 . 1 13 13 ALA C C 13 178.63 0 . 1 . . . . . 14 A C . 51784 1 90 . 1 . 1 13 13 ALA CA C 13 52.282 0.01 . 1 . . . . . 14 A CA . 51784 1 91 . 1 . 1 13 13 ALA CB C 13 17.255 0 . 1 . . . . . 14 A CB . 51784 1 92 . 1 . 1 13 13 ALA N N 15 122.065 0.025 . 1 . . . . . 14 A N . 51784 1 93 . 1 . 1 14 14 CYS H H 1 7.644 0.001 . 1 . . . . . 15 C H . 51784 1 94 . 1 . 1 14 14 CYS HB2 H 1 3.45 0 . 2 . . . . . 15 C HB2 . 51784 1 95 . 1 . 1 14 14 CYS HB3 H 1 2.936 0 . 2 . . . . . 15 C HB3 . 51784 1 96 . 1 . 1 14 14 CYS C C 13 174.433 0 . 1 . . . . . 15 C C . 51784 1 97 . 1 . 1 14 14 CYS CA C 13 57.74 0.007 . 1 . . . . . 15 C CA . 51784 1 98 . 1 . 1 14 14 CYS CB C 13 27.316 0 . 1 . . . . . 15 C CB . 51784 1 99 . 1 . 1 14 14 CYS N N 15 115.47 0.026 . 1 . . . . . 15 C N . 51784 1 100 . 1 . 1 15 15 LYS H H 1 6.713 0.003 . 1 . . . . . 16 K H . 51784 1 101 . 1 . 1 15 15 LYS C C 13 175.879 0 . 1 . . . . . 16 K C . 51784 1 102 . 1 . 1 15 15 LYS CA C 13 57.158 0.003 . 1 . . . . . 16 K CA . 51784 1 103 . 1 . 1 15 15 LYS CB C 13 30.933 0 . 1 . . . . . 16 K CB . 51784 1 104 . 1 . 1 15 15 LYS N N 15 117.058 0.05 . 1 . . . . . 16 K N . 51784 1 105 . 1 . 1 16 16 CYS H H 1 7.531 0.006 . 1 . . . . . 17 C H . 51784 1 106 . 1 . 1 16 16 CYS HA H 1 4.445 0 . 1 . . . . . 17 C HA . 51784 1 107 . 1 . 1 16 16 CYS HB2 H 1 3.016 0 . 2 . . . . . 17 C HB2 . 51784 1 108 . 1 . 1 16 16 CYS HB3 H 1 2.933 0 . 2 . . . . . 17 C HB3 . 51784 1 109 . 1 . 1 16 16 CYS C C 13 174.631 0 . 1 . . . . . 17 C C . 51784 1 110 . 1 . 1 16 16 CYS CA C 13 56.298 0.069 . 1 . . . . . 17 C CA . 51784 1 111 . 1 . 1 16 16 CYS CB C 13 26.845 0 . 1 . . . . . 17 C CB . 51784 1 112 . 1 . 1 16 16 CYS N N 15 111.336 0.051 . 1 . . . . . 17 C N . 51784 1 113 . 1 . 1 17 17 HIS H H 1 7.81 0.002 . 1 . . . . . 18 H H . 51784 1 114 . 1 . 1 17 17 HIS HA H 1 4.933 0 . 1 . . . . . 18 H HA . 51784 1 115 . 1 . 1 17 17 HIS C C 13 177.568 0 . 1 . . . . . 18 H C . 51784 1 116 . 1 . 1 17 17 HIS CA C 13 53.679 0.034 . 1 . . . . . 18 H CA . 51784 1 117 . 1 . 1 17 17 HIS CB C 13 31.76 0 . 1 . . . . . 18 H CB . 51784 1 118 . 1 . 1 17 17 HIS N N 15 121.624 0.045 . 1 . . . . . 18 H N . 51784 1 119 . 1 . 1 18 18 GLN H H 1 9.596 0.012 . 1 . . . . . 19 Q H . 51784 1 120 . 1 . 1 18 18 GLN HA H 1 4.242 0 . 1 . . . . . 19 Q HA . 51784 1 121 . 1 . 1 18 18 GLN C C 13 178.472 0 . 1 . . . . . 19 Q C . 51784 1 122 . 1 . 1 18 18 GLN CA C 13 58.126 0.017 . 1 . . . . . 19 Q CA . 51784 1 123 . 1 . 1 18 18 GLN CB C 13 25.864 0 . 1 . . . . . 19 Q CB . 51784 1 124 . 1 . 1 18 18 GLN N N 15 125.348 0.057 . 1 . . . . . 19 Q N . 51784 1 125 . 1 . 1 19 19 TRP H H 1 8.982 0.009 . 1 . . . . . 20 W H . 51784 1 126 . 1 . 1 19 19 TRP HA H 1 4.416 0 . 1 . . . . . 20 W HA . 51784 1 127 . 1 . 1 19 19 TRP HB2 H 1 3.515 0 . 1 . . . . . 20 W HB . 51784 1 128 . 1 . 1 19 19 TRP HB3 H 1 3.515 0 . 1 . . . . . 20 W HB . 51784 1 129 . 1 . 1 19 19 TRP HE1 H 1 9.819 0 . 1 . . . . . 20 W HE1 . 51784 1 130 . 1 . 1 19 19 TRP C C 13 177.349 0 . 1 . . . . . 20 W C . 51784 1 131 . 1 . 1 19 19 TRP CA C 13 58.462 0.029 . 1 . . . . . 20 W CA . 51784 1 132 . 1 . 1 19 19 TRP CB C 13 26.135 0 . 1 . . . . . 20 W CB . 51784 1 133 . 1 . 1 19 19 TRP N N 15 117.435 0.058 . 1 . . . . . 20 W N . 51784 1 134 . 1 . 1 19 19 TRP NE1 N 15 127.206 0 . 1 . . . . . 20 W NE1 . 51784 1 135 . 1 . 1 20 20 TYR H H 1 6.195 0.052 . 1 . . . . . 21 Y H . 51784 1 136 . 1 . 1 20 20 TYR HD1 H 1 6.791 0 . 1 . . . . . 21 Y HD . 51784 1 137 . 1 . 1 20 20 TYR HD2 H 1 6.791 0 . 1 . . . . . 21 Y HD . 51784 1 138 . 1 . 1 20 20 TYR CA C 13 59.644 0 . 1 . . . . . 21 Y CA . 51784 1 139 . 1 . 1 20 20 TYR CB C 13 37.681 0 . 1 . . . . . 21 Y CB . 51784 1 140 . 1 . 1 20 20 TYR N N 15 127.139 0.107 . 1 . . . . . 21 Y N . 51784 1 141 . 1 . 1 21 21 ARG HA H 1 3.906 0 . 1 . . . . . 22 R HA . 51784 1 142 . 1 . 1 21 21 ARG HB2 H 1 1.805 0 . 1 . . . . . 22 R HB . 51784 1 143 . 1 . 1 21 21 ARG HB3 H 1 1.805 0 . 1 . . . . . 22 R HB . 51784 1 144 . 1 . 1 21 21 ARG C C 13 179.271 0 . 1 . . . . . 22 R C . 51784 1 145 . 1 . 1 21 21 ARG CA C 13 58.052 0.058 . 1 . . . . . 22 R CA . 51784 1 146 . 1 . 1 21 21 ARG CB C 13 29.08 0 . 1 . . . . . 22 R CB . 51784 1 147 . 1 . 1 22 22 LYS H H 1 9.224 0.002 . 1 . . . . . 23 K H . 51784 1 148 . 1 . 1 22 22 LYS HA H 1 3.953 0 . 1 . . . . . 23 K HA . 51784 1 149 . 1 . 1 22 22 LYS HB2 H 1 2.083 0 . 2 . . . . . 23 K HB2 . 51784 1 150 . 1 . 1 22 22 LYS HB3 H 1 1.876 0 . 2 . . . . . 23 K HB3 . 51784 1 151 . 1 . 1 22 22 LYS C C 13 178.292 0 . 1 . . . . . 23 K C . 51784 1 152 . 1 . 1 22 22 LYS CA C 13 58.777 0.014 . 1 . . . . . 23 K CA . 51784 1 153 . 1 . 1 22 22 LYS CB C 13 32.542 0 . 1 . . . . . 23 K CB . 51784 1 154 . 1 . 1 22 22 LYS N N 15 119.931 0.055 . 1 . . . . . 23 K N . 51784 1 155 . 1 . 1 23 23 PHE H H 1 7.059 0.004 . 1 . . . . . 24 F H . 51784 1 156 . 1 . 1 23 23 PHE HD1 H 1 6.047 0 . 1 . . . . . 24 F HD . 51784 1 157 . 1 . 1 23 23 PHE HD2 H 1 6.047 0 . 1 . . . . . 24 F HD . 51784 1 158 . 1 . 1 23 23 PHE C C 13 176.716 0 . 1 . . . . . 24 F C . 51784 1 159 . 1 . 1 23 23 PHE CA C 13 60.975 0.029 . 1 . . . . . 24 F CA . 51784 1 160 . 1 . 1 23 23 PHE CB C 13 39.106 0 . 1 . . . . . 24 F CB . 51784 1 161 . 1 . 1 23 23 PHE N N 15 118.657 0.031 . 1 . . . . . 24 F N . 51784 1 162 . 1 . 1 24 24 MET H H 1 7.685 0.005 . 1 . . . . . 25 M H . 51784 1 163 . 1 . 1 24 24 MET HA H 1 4.189 0 . 1 . . . . . 25 M HA . 51784 1 164 . 1 . 1 24 24 MET HB2 H 1 2.124 0 . 1 . . . . . 25 M HB . 51784 1 165 . 1 . 1 24 24 MET HB3 H 1 2.124 0 . 1 . . . . . 25 M HB . 51784 1 166 . 1 . 1 24 24 MET C C 13 178.594 0 . 1 . . . . . 25 M C . 51784 1 167 . 1 . 1 24 24 MET CA C 13 55.543 0.013 . 1 . . . . . 25 M CA . 51784 1 168 . 1 . 1 24 24 MET CB C 13 30.139 0 . 1 . . . . . 25 M CB . 51784 1 169 . 1 . 1 24 24 MET N N 15 113.114 0.092 . 1 . . . . . 25 M N . 51784 1 170 . 1 . 1 25 25 THR H H 1 8.09 0.002 . 1 . . . . . 26 T H . 51784 1 171 . 1 . 1 25 25 THR C C 13 176.195 0 . 1 . . . . . 26 T C . 51784 1 172 . 1 . 1 25 25 THR CA C 13 63.743 0.078 . 1 . . . . . 26 T CA . 51784 1 173 . 1 . 1 25 25 THR CB C 13 68.723 0 . 1 . . . . . 26 T CB . 51784 1 174 . 1 . 1 25 25 THR N N 15 110.587 0.072 . 1 . . . . . 26 T N . 51784 1 175 . 1 . 1 26 26 GLU H H 1 8.332 0.001 . 1 . . . . . 27 E H . 51784 1 176 . 1 . 1 26 26 GLU HA H 1 4.33 0 . 1 . . . . . 27 E HA . 51784 1 177 . 1 . 1 26 26 GLU HB2 H 1 2.232 0 . 2 . . . . . 27 E HB2 . 51784 1 178 . 1 . 1 26 26 GLU HB3 H 1 2.051 0 . 2 . . . . . 27 E HB3 . 51784 1 179 . 1 . 1 26 26 GLU C C 13 176.677 0 . 1 . . . . . 27 E C . 51784 1 180 . 1 . 1 26 26 GLU CA C 13 55.997 0.028 . 1 . . . . . 27 E CA . 51784 1 181 . 1 . 1 26 26 GLU CB C 13 28.765 0 . 1 . . . . . 27 E CB . 51784 1 182 . 1 . 1 26 26 GLU N N 15 118.154 0.073 . 1 . . . . . 27 E N . 51784 1 183 . 1 . 1 27 27 CYS H H 1 7.775 0.002 . 1 . . . . . 28 C H . 51784 1 184 . 1 . 1 27 27 CYS CA C 13 54.406 0 . 1 . . . . . 28 C CA . 51784 1 185 . 1 . 1 27 27 CYS N N 15 119.008 0.03 . 1 . . . . . 28 C N . 51784 1 186 . 1 . 1 28 28 PRO HA H 1 4.369 0 . 1 . . . . . 29 P HA . 51784 1 187 . 1 . 1 28 28 PRO HB2 H 1 2.335 0 . 2 . . . . . 29 P HB2 . 51784 1 188 . 1 . 1 28 28 PRO HB3 H 1 2.026 0 . 2 . . . . . 29 P HB3 . 51784 1 189 . 1 . 1 28 28 PRO C C 13 178.073 0 . 1 . . . . . 29 P C . 51784 1 190 . 1 . 1 28 28 PRO CA C 13 63.659 0.078 . 1 . . . . . 29 P CA . 51784 1 191 . 1 . 1 28 28 PRO CB C 13 30.149 0 . 1 . . . . . 29 P CB . 51784 1 192 . 1 . 1 29 29 SER H H 1 8.283 0.003 . 1 . . . . . 30 S H . 51784 1 193 . 1 . 1 29 29 SER HA H 1 4.396 0 . 1 . . . . . 30 S HA . 51784 1 194 . 1 . 1 29 29 SER HB2 H 1 4.082 0 . 2 . . . . . 30 S HB2 . 51784 1 195 . 1 . 1 29 29 SER HB3 H 1 3.958 0 . 2 . . . . . 30 S HB3 . 51784 1 196 . 1 . 1 29 29 SER C C 13 175.971 0 . 1 . . . . . 30 S C . 51784 1 197 . 1 . 1 29 29 SER CA C 13 58.149 0.016 . 1 . . . . . 30 S CA . 51784 1 198 . 1 . 1 29 29 SER CB C 13 62.615 0 . 1 . . . . . 30 S CB . 51784 1 199 . 1 . 1 29 29 SER N N 15 112.786 0.052 . 1 . . . . . 30 S N . 51784 1 200 . 1 . 1 30 30 GLY H H 1 8.036 0.002 . 1 . . . . . 31 G H . 51784 1 201 . 1 . 1 30 30 GLY HA2 H 1 4.404 0 . 2 . . . . . 31 G HA2 . 51784 1 202 . 1 . 1 30 30 GLY HA3 H 1 3.842 0 . 2 . . . . . 31 G HA3 . 51784 1 203 . 1 . 1 30 30 GLY C C 13 172.704 0 . 1 . . . . . 31 G C . 51784 1 204 . 1 . 1 30 30 GLY CA C 13 44.543 0.033 . 1 . . . . . 31 G CA . 51784 1 205 . 1 . 1 30 30 GLY N N 15 109.651 0.053 . 1 . . . . . 31 G N . 51784 1 206 . 1 . 1 31 31 GLN H H 1 7.446 0.001 . 1 . . . . . 32 Q H . 51784 1 207 . 1 . 1 31 31 GLN HA H 1 5.133 0 . 1 . . . . . 32 Q HA . 51784 1 208 . 1 . 1 31 31 GLN HB2 H 1 1.797 0 . 1 . . . . . 32 Q HB . 51784 1 209 . 1 . 1 31 31 GLN HB3 H 1 1.797 0 . 1 . . . . . 32 Q HB . 51784 1 210 . 1 . 1 31 31 GLN C C 13 173.711 0 . 1 . . . . . 32 Q C . 51784 1 211 . 1 . 1 31 31 GLN CA C 13 53.141 0.005 . 1 . . . . . 32 Q CA . 51784 1 212 . 1 . 1 31 31 GLN CB C 13 31.3 0 . 1 . . . . . 32 Q CB . 51784 1 213 . 1 . 1 31 31 GLN N N 15 116.569 0.033 . 1 . . . . . 32 Q N . 51784 1 214 . 1 . 1 32 32 LEU H H 1 9.201 0.002 . 1 . . . . . 33 L H . 51784 1 215 . 1 . 1 32 32 LEU HA H 1 4.711 0 . 1 . . . . . 33 L HA . 51784 1 216 . 1 . 1 32 32 LEU HB2 H 1 1.756 0 . 1 . . . . . 33 L HB . 51784 1 217 . 1 . 1 32 32 LEU HB3 H 1 1.756 0 . 1 . . . . . 33 L HB . 51784 1 218 . 1 . 1 32 32 LEU C C 13 177.319 0 . 1 . . . . . 33 L C . 51784 1 219 . 1 . 1 32 32 LEU CA C 13 52.726 0.098 . 1 . . . . . 33 L CA . 51784 1 220 . 1 . 1 32 32 LEU CB C 13 43.488 0 . 1 . . . . . 33 L CB . 51784 1 221 . 1 . 1 32 32 LEU N N 15 124.006 0.018 . 1 . . . . . 33 L N . 51784 1 222 . 1 . 1 33 33 THR H H 1 8.071 0.003 . 1 . . . . . 34 T H . 51784 1 223 . 1 . 1 33 33 THR HA H 1 4.887 0 . 1 . . . . . 34 T HA . 51784 1 224 . 1 . 1 33 33 THR C C 13 175.258 0 . 1 . . . . . 34 T C . 51784 1 225 . 1 . 1 33 33 THR CA C 13 59.955 0.007 . 1 . . . . . 34 T CA . 51784 1 226 . 1 . 1 33 33 THR CB C 13 70.04 0 . 1 . . . . . 34 T CB . 51784 1 227 . 1 . 1 33 33 THR N N 15 114.709 0.065 . 1 . . . . . 34 T N . 51784 1 228 . 1 . 1 34 34 PHE H H 1 9.063 0.002 . 1 . . . . . 35 F H . 51784 1 229 . 1 . 1 34 34 PHE HB2 H 1 3.686 0 . 1 . . . . . 35 F HB . 51784 1 230 . 1 . 1 34 34 PHE HB3 H 1 3.686 0 . 1 . . . . . 35 F HB . 51784 1 231 . 1 . 1 34 34 PHE HD1 H 1 6.375 0 . 1 . . . . . 35 F HD . 51784 1 232 . 1 . 1 34 34 PHE HD2 H 1 6.375 0 . 1 . . . . . 35 F HD . 51784 1 233 . 1 . 1 34 34 PHE C C 13 176.989 0 . 1 . . . . . 35 F C . 51784 1 234 . 1 . 1 34 34 PHE CA C 13 60.808 0.021 . 1 . . . . . 35 F CA . 51784 1 235 . 1 . 1 34 34 PHE CB C 13 37.277 0.08 . 1 . . . . . 35 F CB . 51784 1 236 . 1 . 1 34 34 PHE N N 15 121.752 0.052 . 1 . . . . . 35 F N . 51784 1 237 . 1 . 1 35 35 TYR H H 1 8.266 0.001 . 1 . . . . . 36 Y H . 51784 1 238 . 1 . 1 35 35 TYR HA H 1 3.946 0 . 1 . . . . . 36 Y HA . 51784 1 239 . 1 . 1 35 35 TYR HB2 H 1 3.14 0 . 2 . . . . . 36 Y HB2 . 51784 1 240 . 1 . 1 35 35 TYR HB3 H 1 3.025 0 . 2 . . . . . 36 Y HB3 . 51784 1 241 . 1 . 1 35 35 TYR HD1 H 1 7.177 0 . 1 . . . . . 36 Y HD . 51784 1 242 . 1 . 1 35 35 TYR HD2 H 1 7.177 0 . 1 . . . . . 36 Y HD . 51784 1 243 . 1 . 1 35 35 TYR C C 13 178.655 0 . 1 . . . . . 36 Y C . 51784 1 244 . 1 . 1 35 35 TYR CA C 13 60.217 0.012 . 1 . . . . . 36 Y CA . 51784 1 245 . 1 . 1 35 35 TYR CB C 13 36.82 0.038 . 1 . . . . . 36 Y CB . 51784 1 246 . 1 . 1 35 35 TYR N N 15 116.56 0.025 . 1 . . . . . 36 Y N . 51784 1 247 . 1 . 1 36 36 GLU H H 1 7.415 0.003 . 1 . . . . . 37 E H . 51784 1 248 . 1 . 1 36 36 GLU HA H 1 4.106 0 . 1 . . . . . 37 E HA . 51784 1 249 . 1 . 1 36 36 GLU HB2 H 1 2.214 0 . 2 . . . . . 37 E HB2 . 51784 1 250 . 1 . 1 36 36 GLU HB3 H 1 2.109 0 . 2 . . . . . 37 E HB3 . 51784 1 251 . 1 . 1 36 36 GLU C C 13 178.332 0 . 1 . . . . . 37 E C . 51784 1 252 . 1 . 1 36 36 GLU CA C 13 56.965 0.01 . 1 . . . . . 37 E CA . 51784 1 253 . 1 . 1 36 36 GLU CB C 13 28.922 0 . 1 . . . . . 37 E CB . 51784 1 254 . 1 . 1 36 36 GLU N N 15 117.912 0.02 . 1 . . . . . 37 E N . 51784 1 255 . 1 . 1 37 37 PHE H H 1 9.038 0.003 . 1 . . . . . 38 F H . 51784 1 256 . 1 . 1 37 37 PHE HA H 1 4.202 0 . 1 . . . . . 38 F HA . 51784 1 257 . 1 . 1 37 37 PHE HB2 H 1 3.673 0 . 2 . . . . . 38 F HB2 . 51784 1 258 . 1 . 1 37 37 PHE HB3 H 1 3.275 0 . 2 . . . . . 38 F HB3 . 51784 1 259 . 1 . 1 37 37 PHE HD1 H 1 6.358 0 . 1 . . . . . 38 F HD . 51784 1 260 . 1 . 1 37 37 PHE HD2 H 1 6.358 0 . 1 . . . . . 38 F HD . 51784 1 261 . 1 . 1 37 37 PHE C C 13 175.991 0 . 1 . . . . . 38 F C . 51784 1 262 . 1 . 1 37 37 PHE CA C 13 60.41 0.005 . 1 . . . . . 38 F CA . 51784 1 263 . 1 . 1 37 37 PHE CB C 13 38.525 0.057 . 1 . . . . . 38 F CB . 51784 1 264 . 1 . 1 37 37 PHE N N 15 124.541 0.049 . 1 . . . . . 38 F N . 51784 1 265 . 1 . 1 38 38 LYS H H 1 7.762 0.004 . 1 . . . . . 39 K H . 51784 1 266 . 1 . 1 38 38 LYS HA H 1 3.749 0 . 1 . . . . . 39 K HA . 51784 1 267 . 1 . 1 38 38 LYS HB2 H 1 1.797 0 . 1 . . . . . 39 K HB . 51784 1 268 . 1 . 1 38 38 LYS HB3 H 1 1.797 0 . 1 . . . . . 39 K HB . 51784 1 269 . 1 . 1 38 38 LYS C C 13 178.171 0 . 1 . . . . . 39 K C . 51784 1 270 . 1 . 1 38 38 LYS CA C 13 59.685 0.014 . 1 . . . . . 39 K CA . 51784 1 271 . 1 . 1 38 38 LYS CB C 13 30.101 0 . 1 . . . . . 39 K CB . 51784 1 272 . 1 . 1 38 38 LYS N N 15 116.851 0.056 . 1 . . . . . 39 K N . 51784 1 273 . 1 . 1 39 39 LYS H H 1 7.18 0.003 . 1 . . . . . 40 K H . 51784 1 274 . 1 . 1 39 39 LYS HA H 1 3.913 0 . 1 . . . . . 40 K HA . 51784 1 275 . 1 . 1 39 39 LYS HB2 H 1 1.828 0 . 1 . . . . . 40 K HB . 51784 1 276 . 1 . 1 39 39 LYS HB3 H 1 1.828 0 . 1 . . . . . 40 K HB . 51784 1 277 . 1 . 1 39 39 LYS C C 13 179.385 0 . 1 . . . . . 40 K C . 51784 1 278 . 1 . 1 39 39 LYS CA C 13 58.03 0.056 . 1 . . . . . 40 K CA . 51784 1 279 . 1 . 1 39 39 LYS CB C 13 31.143 0 . 1 . . . . . 40 K CB . 51784 1 280 . 1 . 1 39 39 LYS N N 15 118.111 0.028 . 1 . . . . . 40 K N . 51784 1 281 . 1 . 1 40 40 PHE H H 1 8.764 0.002 . 1 . . . . . 41 F H . 51784 1 282 . 1 . 1 40 40 PHE HA H 1 3.835 0 . 1 . . . . . 41 F HA . 51784 1 283 . 1 . 1 40 40 PHE HB2 H 1 3.02 0 . 2 . . . . . 41 F HB2 . 51784 1 284 . 1 . 1 40 40 PHE HB3 H 1 2.775 0 . 2 . . . . . 41 F HB3 . 51784 1 285 . 1 . 1 40 40 PHE HD1 H 1 6.013 0 . 1 . . . . . 41 F HD . 51784 1 286 . 1 . 1 40 40 PHE HD2 H 1 6.013 0 . 1 . . . . . 41 F HD . 51784 1 287 . 1 . 1 40 40 PHE C C 13 176.051 0 . 1 . . . . . 41 F C . 51784 1 288 . 1 . 1 40 40 PHE CA C 13 60.789 0.117 . 1 . . . . . 41 F CA . 51784 1 289 . 1 . 1 40 40 PHE CB C 13 38.987 0.023 . 1 . . . . . 41 F CB . 51784 1 290 . 1 . 1 40 40 PHE N N 15 123.524 0.019 . 1 . . . . . 41 F N . 51784 1 291 . 1 . 1 41 41 PHE H H 1 7.427 0.005 . 1 . . . . . 42 F H . 51784 1 292 . 1 . 1 41 41 PHE HA H 1 4.463 0 . 1 . . . . . 42 F HA . 51784 1 293 . 1 . 1 41 41 PHE HB2 H 1 3.392 0 . 2 . . . . . 42 F HB2 . 51784 1 294 . 1 . 1 41 41 PHE HB3 H 1 2.263 0 . 2 . . . . . 42 F HB3 . 51784 1 295 . 1 . 1 41 41 PHE HD1 H 1 6.64 0 . 1 . . . . . 42 F HD . 51784 1 296 . 1 . 1 41 41 PHE HD2 H 1 6.64 0 . 1 . . . . . 42 F HD . 51784 1 297 . 1 . 1 41 41 PHE C C 13 173.049 0 . 1 . . . . . 42 F C . 51784 1 298 . 1 . 1 41 41 PHE CA C 13 57.557 0.066 . 1 . . . . . 42 F CA . 51784 1 299 . 1 . 1 41 41 PHE CB C 13 37.808 0.113 . 1 . . . . . 42 F CB . 51784 1 300 . 1 . 1 41 41 PHE N N 15 111.027 0.043 . 1 . . . . . 42 F N . 51784 1 301 . 1 . 1 42 42 GLY H H 1 7.361 0.003 . 1 . . . . . 43 G H . 51784 1 302 . 1 . 1 42 42 GLY HA2 H 1 3.834 0 . 1 . . . . . 43 G HA . 51784 1 303 . 1 . 1 42 42 GLY HA3 H 1 3.834 0 . 1 . . . . . 43 G HA . 51784 1 304 . 1 . 1 42 42 GLY C C 13 175.995 0 . 1 . . . . . 43 G C . 51784 1 305 . 1 . 1 42 42 GLY CA C 13 45.955 0.042 . 1 . . . . . 43 G CA . 51784 1 306 . 1 . 1 42 42 GLY N N 15 104.655 0.053 . 1 . . . . . 43 G N . 51784 1 307 . 1 . 1 43 43 LEU H H 1 8.661 0.001 . 1 . . . . . 44 L H . 51784 1 308 . 1 . 1 43 43 LEU HA H 1 4.311 0 . 1 . . . . . 44 L HA . 51784 1 309 . 1 . 1 43 43 LEU HB2 H 1 1.303 0 . 1 . . . . . 44 L HB . 51784 1 310 . 1 . 1 43 43 LEU HB3 H 1 1.303 0 . 1 . . . . . 44 L HB . 51784 1 311 . 1 . 1 43 43 LEU C C 13 174.204 0 . 1 . . . . . 44 L C . 51784 1 312 . 1 . 1 43 43 LEU CA C 13 51.943 0.026 . 1 . . . . . 44 L CA . 51784 1 313 . 1 . 1 43 43 LEU CB C 13 38.253 0 . 1 . . . . . 44 L CB . 51784 1 314 . 1 . 1 43 43 LEU N N 15 120.152 0.019 . 1 . . . . . 44 L N . 51784 1 315 . 1 . 1 44 44 LYS H H 1 7.582 0.002 . 1 . . . . . 45 K H . 51784 1 316 . 1 . 1 44 44 LYS CA C 13 53.504 0 . 1 . . . . . 45 K CA . 51784 1 317 . 1 . 1 44 44 LYS N N 15 120.051 0.015 . 1 . . . . . 45 K N . 51784 1 318 . 1 . 1 45 45 ASN HA H 1 4.391 0 . 1 . . . . . 46 N HA . 51784 1 319 . 1 . 1 45 45 ASN HB2 H 1 2.965 0 . 2 . . . . . 46 N HB2 . 51784 1 320 . 1 . 1 45 45 ASN HB3 H 1 2.797 0 . 2 . . . . . 46 N HB3 . 51784 1 321 . 1 . 1 46 46 LEU H H 1 8.076 0.002 . 1 . . . . . 47 L H . 51784 1 322 . 1 . 1 46 46 LEU HA H 1 4.442 0 . 1 . . . . . 47 L HA . 51784 1 323 . 1 . 1 46 46 LEU HB2 H 1 1.754 0 . 2 . . . . . 47 L HB2 . 51784 1 324 . 1 . 1 46 46 LEU HB3 H 1 1.459 0 . 2 . . . . . 47 L HB3 . 51784 1 325 . 1 . 1 46 46 LEU C C 13 177.908 0 . 1 . . . . . 47 L C . 51784 1 326 . 1 . 1 46 46 LEU CA C 13 52.877 0.034 . 1 . . . . . 47 L CA . 51784 1 327 . 1 . 1 46 46 LEU CB C 13 41.838 0 . 1 . . . . . 47 L CB . 51784 1 328 . 1 . 1 46 46 LEU N N 15 118.217 0.04 . 1 . . . . . 47 L N . 51784 1 329 . 1 . 1 47 47 SER H H 1 8.605 0.003 . 1 . . . . . 48 S H . 51784 1 330 . 1 . 1 47 47 SER HA H 1 4.526 0 . 1 . . . . . 48 S HA . 51784 1 331 . 1 . 1 47 47 SER HB2 H 1 4.135 0 . 1 . . . . . 48 S HB . 51784 1 332 . 1 . 1 47 47 SER HB3 H 1 4.135 0 . 1 . . . . . 48 S HB . 51784 1 333 . 1 . 1 47 47 SER C C 13 174.429 0 . 1 . . . . . 48 S C . 51784 1 334 . 1 . 1 47 47 SER CA C 13 55.873 0.079 . 1 . . . . . 48 S CA . 51784 1 335 . 1 . 1 47 47 SER CB C 13 64.012 0 . 1 . . . . . 48 S CB . 51784 1 336 . 1 . 1 47 47 SER N N 15 117.815 0.064 . 1 . . . . . 48 S N . 51784 1 337 . 1 . 1 48 48 GLU H H 1 8.916 0.002 . 1 . . . . . 49 E H . 51784 1 338 . 1 . 1 48 48 GLU HA H 1 4.073 0 . 1 . . . . . 49 E HA . 51784 1 339 . 1 . 1 48 48 GLU HB2 H 1 2.053 0 . 1 . . . . . 49 E HB . 51784 1 340 . 1 . 1 48 48 GLU HB3 H 1 2.053 0 . 1 . . . . . 49 E HB . 51784 1 341 . 1 . 1 48 48 GLU C C 13 179.663 0 . 1 . . . . . 49 E C . 51784 1 342 . 1 . 1 48 48 GLU CA C 13 59.079 0.023 . 1 . . . . . 49 E CA . 51784 1 343 . 1 . 1 48 48 GLU CB C 13 28.183 0 . 1 . . . . . 49 E CB . 51784 1 344 . 1 . 1 48 48 GLU N N 15 121.607 0.025 . 1 . . . . . 49 E N . 51784 1 345 . 1 . 1 49 49 LYS H H 1 8.474 0.002 . 1 . . . . . 50 K H . 51784 1 346 . 1 . 1 49 49 LYS HA H 1 3.909 0 . 1 . . . . . 50 K HA . 51784 1 347 . 1 . 1 49 49 LYS HB2 H 1 1.758 0 . 2 . . . . . 50 K HB2 . 51784 1 348 . 1 . 1 49 49 LYS HB3 H 1 1.575 0 . 2 . . . . . 50 K HB3 . 51784 1 349 . 1 . 1 49 49 LYS C C 13 178.584 0 . 1 . . . . . 50 K C . 51784 1 350 . 1 . 1 49 49 LYS CA C 13 58.057 0.036 . 1 . . . . . 50 K CA . 51784 1 351 . 1 . 1 49 49 LYS CB C 13 31.234 0 . 1 . . . . . 50 K CB . 51784 1 352 . 1 . 1 49 49 LYS N N 15 120.59 0.03 . 1 . . . . . 50 K N . 51784 1 353 . 1 . 1 50 50 SER H H 1 7.918 0.002 . 1 . . . . . 51 S H . 51784 1 354 . 1 . 1 50 50 SER HA H 1 4.295 0 . 1 . . . . . 51 S HA . 51784 1 355 . 1 . 1 50 50 SER HB2 H 1 4.145 0 . 2 . . . . . 51 S HB2 . 51784 1 356 . 1 . 1 50 50 SER HB3 H 1 3.877 0 . 2 . . . . . 51 S HB3 . 51784 1 357 . 1 . 1 50 50 SER C C 13 176 0 . 1 . . . . . 51 S C . 51784 1 358 . 1 . 1 50 50 SER CA C 13 61.744 0.127 . 1 . . . . . 51 S CA . 51784 1 359 . 1 . 1 50 50 SER CB C 13 62.62 0 . 1 . . . . . 51 S CB . 51784 1 360 . 1 . 1 50 50 SER N N 15 114.754 0.05 . 1 . . . . . 51 S N . 51784 1 361 . 1 . 1 51 51 ASN H H 1 8.619 0.002 . 1 . . . . . 52 N H . 51784 1 362 . 1 . 1 51 51 ASN HB2 H 1 2.834 0 . 1 . . . . . 52 N HB . 51784 1 363 . 1 . 1 51 51 ASN HB3 H 1 2.834 0 . 1 . . . . . 52 N HB . 51784 1 364 . 1 . 1 51 51 ASN C C 13 177.686 0 . 1 . . . . . 52 N C . 51784 1 365 . 1 . 1 51 51 ASN CA C 13 55.653 0.02 . 1 . . . . . 52 N CA . 51784 1 366 . 1 . 1 51 51 ASN CB C 13 37.409 0 . 1 . . . . . 52 N CB . 51784 1 367 . 1 . 1 51 51 ASN N N 15 120.445 0.023 . 1 . . . . . 52 N N . 51784 1 368 . 1 . 1 52 52 ALA H H 1 7.542 0.001 . 1 . . . . . 53 A H . 51784 1 369 . 1 . 1 52 52 ALA HA H 1 4.311 0 . 1 . . . . . 53 A HA . 51784 1 370 . 1 . 1 52 52 ALA HB1 H 1 1.469 0 . 1 . . . . . 53 A HB . 51784 1 371 . 1 . 1 52 52 ALA HB2 H 1 1.469 0 . 1 . . . . . 53 A HB . 51784 1 372 . 1 . 1 52 52 ALA HB3 H 1 1.469 0 . 1 . . . . . 53 A HB . 51784 1 373 . 1 . 1 52 52 ALA C C 13 180.942 0 . 1 . . . . . 53 A C . 51784 1 374 . 1 . 1 52 52 ALA CA C 13 54.041 0.001 . 1 . . . . . 53 A CA . 51784 1 375 . 1 . 1 52 52 ALA CB C 13 16.497 0 . 1 . . . . . 53 A CB . 51784 1 376 . 1 . 1 52 52 ALA N N 15 122.133 0.024 . 1 . . . . . 53 A N . 51784 1 377 . 1 . 1 53 53 TYR H H 1 7.647 0.002 . 1 . . . . . 54 Y H . 51784 1 378 . 1 . 1 53 53 TYR HA H 1 4.917 0 . 1 . . . . . 54 Y HA . 51784 1 379 . 1 . 1 53 53 TYR HB2 H 1 3.273 0 . 1 . . . . . 54 Y HB . 51784 1 380 . 1 . 1 53 53 TYR HB3 H 1 3.273 0 . 1 . . . . . 54 Y HB . 51784 1 381 . 1 . 1 53 53 TYR HD1 H 1 7.007 0 . 1 . . . . . 54 Y HD . 51784 1 382 . 1 . 1 53 53 TYR HD2 H 1 7.007 0 . 1 . . . . . 54 Y HD . 51784 1 383 . 1 . 1 53 53 TYR C C 13 179.063 0 . 1 . . . . . 54 Y C . 51784 1 384 . 1 . 1 53 53 TYR CA C 13 57.744 0.029 . 1 . . . . . 54 Y CA . 51784 1 385 . 1 . 1 53 53 TYR CB C 13 36.643 0.021 . 1 . . . . . 54 Y CB . 51784 1 386 . 1 . 1 53 53 TYR N N 15 118.146 0.069 . 1 . . . . . 54 Y N . 51784 1 387 . 1 . 1 54 54 VAL H H 1 8.561 0.005 . 1 . . . . . 55 V H . 51784 1 388 . 1 . 1 54 54 VAL HA H 1 4.094 0 . 1 . . . . . 55 V HA . 51784 1 389 . 1 . 1 54 54 VAL HB H 1 2.562 0 . 1 . . . . . 55 V HB . 51784 1 390 . 1 . 1 54 54 VAL C C 13 177.692 0 . 1 . . . . . 55 V C . 51784 1 391 . 1 . 1 54 54 VAL CA C 13 65.721 0.032 . 1 . . . . . 55 V CA . 51784 1 392 . 1 . 1 54 54 VAL CB C 13 30.261 0 . 1 . . . . . 55 V CB . 51784 1 393 . 1 . 1 54 54 VAL N N 15 120.172 0.059 . 1 . . . . . 55 V N . 51784 1 394 . 1 . 1 55 55 ASN H H 1 7.918 0.001 . 1 . . . . . 56 N H . 51784 1 395 . 1 . 1 55 55 ASN HA H 1 4.546 0 . 1 . . . . . 56 N HA . 51784 1 396 . 1 . 1 55 55 ASN HB2 H 1 3.076 0 . 2 . . . . . 56 N HB2 . 51784 1 397 . 1 . 1 55 55 ASN HB3 H 1 2.915 0 . 2 . . . . . 56 N HB3 . 51784 1 398 . 1 . 1 55 55 ASN C C 13 177.742 0 . 1 . . . . . 56 N C . 51784 1 399 . 1 . 1 55 55 ASN CA C 13 56.143 0.018 . 1 . . . . . 56 N CA . 51784 1 400 . 1 . 1 55 55 ASN CB C 13 37.172 0 . 1 . . . . . 56 N CB . 51784 1 401 . 1 . 1 55 55 ASN N N 15 119.076 0.017 . 1 . . . . . 56 N N . 51784 1 402 . 1 . 1 56 56 THR H H 1 7.895 0.001 . 1 . . . . . 57 T H . 51784 1 403 . 1 . 1 56 56 THR C C 13 175.898 0 . 1 . . . . . 57 T C . 51784 1 404 . 1 . 1 56 56 THR CA C 13 65.76 0.043 . 1 . . . . . 57 T CA . 51784 1 405 . 1 . 1 56 56 THR CB C 13 67.633 0 . 1 . . . . . 57 T CB . 51784 1 406 . 1 . 1 56 56 THR N N 15 117.957 0.02 . 1 . . . . . 57 T N . 51784 1 407 . 1 . 1 57 57 MET H H 1 8.741 0.002 . 1 . . . . . 58 M H . 51784 1 408 . 1 . 1 57 57 MET CA C 13 58.594 0.012 . 1 . . . . . 58 M CA . 51784 1 409 . 1 . 1 57 57 MET N N 15 123.56 0.023 . 1 . . . . . 58 M N . 51784 1 410 . 1 . 1 58 58 PHE H H 1 8.297 0.001 . 1 . . . . . 59 F H . 51784 1 411 . 1 . 1 58 58 PHE C C 13 176.494 0 . 1 . . . . . 59 F C . 51784 1 412 . 1 . 1 58 58 PHE CA C 13 61.062 0.068 . 1 . . . . . 59 F CA . 51784 1 413 . 1 . 1 58 58 PHE CB C 13 38.427 0 . 1 . . . . . 59 F CB . 51784 1 414 . 1 . 1 58 58 PHE N N 15 117.819 0.05 . 1 . . . . . 59 F N . 51784 1 415 . 1 . 1 59 59 LYS H H 1 7.863 0.003 . 1 . . . . . 60 K H . 51784 1 416 . 1 . 1 59 59 LYS HA H 1 3.972 0 . 1 . . . . . 60 K HA . 51784 1 417 . 1 . 1 59 59 LYS HB2 H 1 2.038 0 . 1 . . . . . 60 K HB . 51784 1 418 . 1 . 1 59 59 LYS HB3 H 1 2.038 0 . 1 . . . . . 60 K HB . 51784 1 419 . 1 . 1 59 59 LYS C C 13 178.315 0 . 1 . . . . . 60 K C . 51784 1 420 . 1 . 1 59 59 LYS CA C 13 57.633 0.055 . 1 . . . . . 60 K CA . 51784 1 421 . 1 . 1 59 59 LYS CB C 13 30.526 0 . 1 . . . . . 60 K CB . 51784 1 422 . 1 . 1 59 59 LYS N N 15 117.305 0.062 . 1 . . . . . 60 K N . 51784 1 423 . 1 . 1 60 60 THR H H 1 8.216 0.001 . 1 . . . . . 61 T H . 51784 1 424 . 1 . 1 60 60 THR C C 13 176.114 0 . 1 . . . . . 61 T C . 51784 1 425 . 1 . 1 60 60 THR CA C 13 65.229 0.106 . 1 . . . . . 61 T CA . 51784 1 426 . 1 . 1 60 60 THR CB C 13 66.552 0 . 1 . . . . . 61 T CB . 51784 1 427 . 1 . 1 60 60 THR N N 15 115.927 0.034 . 1 . . . . . 61 T N . 51784 1 428 . 1 . 1 61 61 PHE H H 1 7.412 0.003 . 1 . . . . . 62 F H . 51784 1 429 . 1 . 1 61 61 PHE HB2 H 1 2.994 0 . 2 . . . . . 62 F HB2 . 51784 1 430 . 1 . 1 61 61 PHE HB3 H 1 2.695 0 . 2 . . . . . 62 F HB3 . 51784 1 431 . 1 . 1 61 61 PHE HD1 H 1 7.383 0 . 1 . . . . . 62 F HD . 51784 1 432 . 1 . 1 61 61 PHE HD2 H 1 7.383 0 . 1 . . . . . 62 F HD . 51784 1 433 . 1 . 1 61 61 PHE CA C 13 59.382 0 . 1 . . . . . 62 F CA . 51784 1 434 . 1 . 1 61 61 PHE CB C 13 40.796 0 . 1 . . . . . 62 F CB . 51784 1 435 . 1 . 1 61 61 PHE N N 15 118.3 0.056 . 1 . . . . . 62 F N . 51784 1 436 . 1 . 1 62 62 ASP H H 1 7.466 0.001 . 1 . . . . . 63 D H . 51784 1 437 . 1 . 1 62 62 ASP HA H 1 4.483 0 . 1 . . . . . 63 D HA . 51784 1 438 . 1 . 1 62 62 ASP HB2 H 1 2.689 0 . 2 . . . . . 63 D HB2 . 51784 1 439 . 1 . 1 62 62 ASP HB3 H 1 1.631 0 . 2 . . . . . 63 D HB3 . 51784 1 440 . 1 . 1 62 62 ASP C C 13 176.413 0 . 1 . . . . . 63 D C . 51784 1 441 . 1 . 1 62 62 ASP CA C 13 51.445 0.063 . 1 . . . . . 63 D CA . 51784 1 442 . 1 . 1 62 62 ASP CB C 13 37.711 0 . 1 . . . . . 63 D CB . 51784 1 443 . 1 . 1 62 62 ASP N N 15 117.571 0.052 . 1 . . . . . 63 D N . 51784 1 444 . 1 . 1 63 63 ILE H H 1 7.766 0.002 . 1 . . . . . 64 I H . 51784 1 445 . 1 . 1 63 63 ILE HB H 1 1.898 0 . 1 . . . . . 64 I HB . 51784 1 446 . 1 . 1 63 63 ILE C C 13 178.011 0 . 1 . . . . . 64 I C . 51784 1 447 . 1 . 1 63 63 ILE CA C 13 63.463 0.029 . 1 . . . . . 64 I CA . 51784 1 448 . 1 . 1 63 63 ILE CB C 13 37.148 0 . 1 . . . . . 64 I CB . 51784 1 449 . 1 . 1 63 63 ILE N N 15 125.236 0.04 . 1 . . . . . 64 I N . 51784 1 450 . 1 . 1 64 64 ASP H H 1 8.097 0.001 . 1 . . . . . 65 D H . 51784 1 451 . 1 . 1 64 64 ASP HA H 1 4.55 0 . 1 . . . . . 65 D HA . 51784 1 452 . 1 . 1 64 64 ASP HB2 H 1 3.063 0 . 2 . . . . . 65 D HB2 . 51784 1 453 . 1 . 1 64 64 ASP HB3 H 1 2.575 0 . 2 . . . . . 65 D HB3 . 51784 1 454 . 1 . 1 64 64 ASP C C 13 176.142 0 . 1 . . . . . 65 D C . 51784 1 455 . 1 . 1 64 64 ASP CA C 13 51.689 0.014 . 1 . . . . . 65 D CA . 51784 1 456 . 1 . 1 64 64 ASP CB C 13 38.354 0 . 1 . . . . . 65 D CB . 51784 1 457 . 1 . 1 64 64 ASP N N 15 116.208 0.066 . 1 . . . . . 65 D N . 51784 1 458 . 1 . 1 65 65 ASP H H 1 7.953 0.005 . 1 . . . . . 66 D H . 51784 1 459 . 1 . 1 65 65 ASP HA H 1 4.386 0 . 1 . . . . . 66 D HA . 51784 1 460 . 1 . 1 65 65 ASP HB2 H 1 3.09 0 . 2 . . . . . 66 D HB2 . 51784 1 461 . 1 . 1 65 65 ASP HB3 H 1 2.368 0 . 2 . . . . . 66 D HB3 . 51784 1 462 . 1 . 1 65 65 ASP C C 13 175.513 0 . 1 . . . . . 66 D C . 51784 1 463 . 1 . 1 65 65 ASP CA C 13 54.297 0.028 . 1 . . . . . 66 D CA . 51784 1 464 . 1 . 1 65 65 ASP CB C 13 39.49 0 . 1 . . . . . 66 D CB . 51784 1 465 . 1 . 1 65 65 ASP N N 15 119.499 0.042 . 1 . . . . . 66 D N . 51784 1 466 . 1 . 1 66 66 ASP H H 1 8.575 0.001 . 1 . . . . . 67 D H . 51784 1 467 . 1 . 1 66 66 ASP HA H 1 4.619 0 . 1 . . . . . 67 D HA . 51784 1 468 . 1 . 1 66 66 ASP HB2 H 1 3.021 0 . 2 . . . . . 67 D HB2 . 51784 1 469 . 1 . 1 66 66 ASP HB3 H 1 2.452 0 . 2 . . . . . 67 D HB3 . 51784 1 470 . 1 . 1 66 66 ASP C C 13 178.41 0 . 1 . . . . . 67 D C . 51784 1 471 . 1 . 1 66 66 ASP CA C 13 52.436 0.049 . 1 . . . . . 67 D CA . 51784 1 472 . 1 . 1 66 66 ASP CB C 13 39.979 0 . 1 . . . . . 67 D CB . 51784 1 473 . 1 . 1 66 66 ASP N N 15 118.669 0.023 . 1 . . . . . 67 D N . 51784 1 474 . 1 . 1 67 67 GLY H H 1 10.631 0.002 . 1 . . . . . 68 G H . 51784 1 475 . 1 . 1 67 67 GLY HA2 H 1 4.144 0 . 2 . . . . . 68 G HA2 . 51784 1 476 . 1 . 1 67 67 GLY HA3 H 1 3.691 0 . 2 . . . . . 68 G HA3 . 51784 1 477 . 1 . 1 67 67 GLY C C 13 173.804 0 . 1 . . . . . 68 G C . 51784 1 478 . 1 . 1 67 67 GLY CA C 13 44.391 0.002 . 1 . . . . . 68 G CA . 51784 1 479 . 1 . 1 67 67 GLY N N 15 113.736 0.047 . 1 . . . . . 68 G N . 51784 1 480 . 1 . 1 68 68 CYS H H 1 8.332 0.004 . 1 . . . . . 69 C H . 51784 1 481 . 1 . 1 68 68 CYS HA H 1 5.29 0 . 1 . . . . . 69 C HA . 51784 1 482 . 1 . 1 68 68 CYS HB2 H 1 2.813 0 . 2 . . . . . 69 C HB2 . 51784 1 483 . 1 . 1 68 68 CYS HB3 H 1 2.576 0 . 2 . . . . . 69 C HB3 . 51784 1 484 . 1 . 1 68 68 CYS C C 13 172.756 0 . 1 . . . . . 69 C C . 51784 1 485 . 1 . 1 68 68 CYS CA C 13 55.167 0.013 . 1 . . . . . 69 C CA . 51784 1 486 . 1 . 1 68 68 CYS CB C 13 30.466 0 . 1 . . . . . 69 C CB . 51784 1 487 . 1 . 1 68 68 CYS N N 15 118.003 0.054 . 1 . . . . . 69 C N . 51784 1 488 . 1 . 1 69 69 ILE H H 1 9.375 0.002 . 1 . . . . . 70 I H . 51784 1 489 . 1 . 1 69 69 ILE HA H 1 4.948 0 . 1 . . . . . 70 I HA . 51784 1 490 . 1 . 1 69 69 ILE HB H 1 2.003 0 . 1 . . . . . 70 I HB . 51784 1 491 . 1 . 1 69 69 ILE C C 13 175.767 0 . 1 . . . . . 70 I C . 51784 1 492 . 1 . 1 69 69 ILE CA C 13 58.224 0.009 . 1 . . . . . 70 I CA . 51784 1 493 . 1 . 1 69 69 ILE N N 15 126.491 0.025 . 1 . . . . . 70 I N . 51784 1 494 . 1 . 1 70 70 ASP H H 1 9.155 0.004 . 1 . . . . . 71 D H . 51784 1 495 . 1 . 1 70 70 ASP HA H 1 4.251 0 . 1 . . . . . 71 D HA . 51784 1 496 . 1 . 1 70 70 ASP HB2 H 1 2.726 0 . 1 . . . . . 71 D HB . 51784 1 497 . 1 . 1 70 70 ASP HB3 H 1 2.726 0 . 1 . . . . . 71 D HB . 51784 1 498 . 1 . 1 70 70 ASP C C 13 176.35 0 . 1 . . . . . 71 D C . 51784 1 499 . 1 . 1 70 70 ASP CA C 13 51.022 0.014 . 1 . . . . . 71 D CA . 51784 1 500 . 1 . 1 70 70 ASP N N 15 128.266 0.042 . 1 . . . . . 71 D N . 51784 1 501 . 1 . 1 71 71 PHE H H 1 8.264 0.006 . 1 . . . . . 72 F H . 51784 1 502 . 1 . 1 71 71 PHE HA H 1 3.741 0 . 1 . . . . . 72 F HA . 51784 1 503 . 1 . 1 71 71 PHE HB2 H 1 3.243 0 . 2 . . . . . 72 F HB2 . 51784 1 504 . 1 . 1 71 71 PHE HB3 H 1 2.959 0 . 2 . . . . . 72 F HB3 . 51784 1 505 . 1 . 1 71 71 PHE HD1 H 1 6.697 0 . 1 . . . . . 72 F HD . 51784 1 506 . 1 . 1 71 71 PHE HD2 H 1 6.697 0 . 1 . . . . . 72 F HD . 51784 1 507 . 1 . 1 71 71 PHE C C 13 176.831 0 . 1 . . . . . 72 F C . 51784 1 508 . 1 . 1 71 71 PHE CA C 13 59.56 0.064 . 1 . . . . . 72 F CA . 51784 1 509 . 1 . 1 71 71 PHE CB C 13 38.055 0.044 . 1 . . . . . 72 F CB . 51784 1 510 . 1 . 1 71 71 PHE N N 15 117.956 0.042 . 1 . . . . . 72 F N . 51784 1 511 . 1 . 1 72 72 MET H H 1 8.183 0.001 . 1 . . . . . 73 M H . 51784 1 512 . 1 . 1 72 72 MET CA C 13 56.705 0 . 1 . . . . . 73 M CA . 51784 1 513 . 1 . 1 72 72 MET N N 15 115.608 0.032 . 1 . . . . . 73 M N . 51784 1 514 . 1 . 1 74 74 TYR C C 13 176.135 0 . 1 . . . . . 75 Y C . 51784 1 515 . 1 . 1 74 74 TYR CA C 13 60.635 0.006 . 1 . . . . . 75 Y CA . 51784 1 516 . 1 . 1 74 74 TYR CB C 13 37.901 0 . 1 . . . . . 75 Y CB . 51784 1 517 . 1 . 1 75 75 VAL H H 1 8.502 0.001 . 1 . . . . . 76 V H . 51784 1 518 . 1 . 1 75 75 VAL C C 13 177.91 0 . 1 . . . . . 76 V C . 51784 1 519 . 1 . 1 75 75 VAL CA C 13 65.032 0.065 . 1 . . . . . 76 V CA . 51784 1 520 . 1 . 1 75 75 VAL CB C 13 30.639 0 . 1 . . . . . 76 V CB . 51784 1 521 . 1 . 1 75 75 VAL N N 15 117.054 0.02 . 1 . . . . . 76 V N . 51784 1 522 . 1 . 1 76 76 ALA H H 1 8.1 0.002 . 1 . . . . . 77 A H . 51784 1 523 . 1 . 1 76 76 ALA HA H 1 3.726 0 . 1 . . . . . 77 A HA . 51784 1 524 . 1 . 1 76 76 ALA HB1 H 1 1.39 0 . 1 . . . . . 77 A HB . 51784 1 525 . 1 . 1 76 76 ALA HB2 H 1 1.39 0 . 1 . . . . . 77 A HB . 51784 1 526 . 1 . 1 76 76 ALA HB3 H 1 1.39 0 . 1 . . . . . 77 A HB . 51784 1 527 . 1 . 1 76 76 ALA C C 13 179.611 0 . 1 . . . . . 77 A C . 51784 1 528 . 1 . 1 76 76 ALA CA C 13 54.157 0.009 . 1 . . . . . 77 A CA . 51784 1 529 . 1 . 1 76 76 ALA CB C 13 16.881 0 . 1 . . . . . 77 A CB . 51784 1 530 . 1 . 1 76 76 ALA N N 15 122.533 0.025 . 1 . . . . . 77 A N . 51784 1 531 . 1 . 1 77 77 ALA H H 1 6.99 0.002 . 1 . . . . . 78 A H . 51784 1 532 . 1 . 1 77 77 ALA HB1 H 1 0.941 0 . 1 . . . . . 78 A HB . 51784 1 533 . 1 . 1 77 77 ALA HB2 H 1 0.941 0 . 1 . . . . . 78 A HB . 51784 1 534 . 1 . 1 77 77 ALA HB3 H 1 0.941 0 . 1 . . . . . 78 A HB . 51784 1 535 . 1 . 1 77 77 ALA C C 13 177.323 0 . 1 . . . . . 78 A C . 51784 1 536 . 1 . 1 77 77 ALA CA C 13 53.211 0.028 . 1 . . . . . 78 A CA . 51784 1 537 . 1 . 1 77 77 ALA CB C 13 17.418 0 . 1 . . . . . 78 A CB . 51784 1 538 . 1 . 1 77 77 ALA N N 15 118.539 0.018 . 1 . . . . . 78 A N . 51784 1 539 . 1 . 1 78 78 LEU H H 1 7.602 0.002 . 1 . . . . . 79 L H . 51784 1 540 . 1 . 1 78 78 LEU C C 13 179.336 0 . 1 . . . . . 79 L C . 51784 1 541 . 1 . 1 78 78 LEU CA C 13 54.994 0.017 . 1 . . . . . 79 L CA . 51784 1 542 . 1 . 1 78 78 LEU N N 15 117.955 0.02 . 1 . . . . . 79 L N . 51784 1 543 . 1 . 1 79 79 SER H H 1 8.129 0.002 . 1 . . . . . 80 S H . 51784 1 544 . 1 . 1 79 79 SER HA H 1 3.736 0 . 1 . . . . . 80 S HA . 51784 1 545 . 1 . 1 79 79 SER HB2 H 1 3.554 0 . 1 . . . . . 80 S HB . 51784 1 546 . 1 . 1 79 79 SER HB3 H 1 3.554 0 . 1 . . . . . 80 S HB . 51784 1 547 . 1 . 1 79 79 SER C C 13 175.871 0 . 1 . . . . . 80 S C . 51784 1 548 . 1 . 1 79 79 SER CA C 13 60.22 0.034 . 1 . . . . . 80 S CA . 51784 1 549 . 1 . 1 79 79 SER CB C 13 61.84 0 . 1 . . . . . 80 S CB . 51784 1 550 . 1 . 1 79 79 SER N N 15 109.322 0.073 . 1 . . . . . 80 S N . 51784 1 551 . 1 . 1 80 80 LEU H H 1 6.921 0.002 . 1 . . . . . 81 L H . 51784 1 552 . 1 . 1 80 80 LEU HA H 1 3.631 0 . 1 . . . . . 81 L HA . 51784 1 553 . 1 . 1 80 80 LEU HB2 H 1 1.229 0 . 1 . . . . . 81 L HB . 51784 1 554 . 1 . 1 80 80 LEU HB3 H 1 1.229 0 . 1 . . . . . 81 L HB . 51784 1 555 . 1 . 1 80 80 LEU C C 13 178.18 0 . 1 . . . . . 81 L C . 51784 1 556 . 1 . 1 80 80 LEU CA C 13 55.183 0.011 . 1 . . . . . 81 L CA . 51784 1 557 . 1 . 1 80 80 LEU CB C 13 40.005 0 . 1 . . . . . 81 L CB . 51784 1 558 . 1 . 1 80 80 LEU N N 15 121.007 0.033 . 1 . . . . . 81 L N . 51784 1 559 . 1 . 1 81 81 VAL H H 1 7.253 0.003 . 1 . . . . . 82 V H . 51784 1 560 . 1 . 1 81 81 VAL HA H 1 4.528 0 . 1 . . . . . 82 V HA . 51784 1 561 . 1 . 1 81 81 VAL HB H 1 2.386 0 . 1 . . . . . 82 V HB . 51784 1 562 . 1 . 1 81 81 VAL C C 13 176.145 0 . 1 . . . . . 82 V C . 51784 1 563 . 1 . 1 81 81 VAL CA C 13 59.206 0.003 . 1 . . . . . 82 V CA . 51784 1 564 . 1 . 1 81 81 VAL CB C 13 30.049 0 . 1 . . . . . 82 V CB . 51784 1 565 . 1 . 1 81 81 VAL N N 15 106.214 0.066 . 1 . . . . . 82 V N . 51784 1 566 . 1 . 1 82 82 LEU H H 1 6.981 0.002 . 1 . . . . . 83 L H . 51784 1 567 . 1 . 1 82 82 LEU HA H 1 4.155 0 . 1 . . . . . 83 L HA . 51784 1 568 . 1 . 1 82 82 LEU HB2 H 1 1.616 0 . 2 . . . . . 83 L HB2 . 51784 1 569 . 1 . 1 82 82 LEU HB3 H 1 1.541 0 . 2 . . . . . 83 L HB3 . 51784 1 570 . 1 . 1 82 82 LEU C C 13 177.06 0 . 1 . . . . . 83 L C . 51784 1 571 . 1 . 1 82 82 LEU CA C 13 55.483 0.004 . 1 . . . . . 83 L CA . 51784 1 572 . 1 . 1 82 82 LEU CB C 13 41.32 0 . 1 . . . . . 83 L CB . 51784 1 573 . 1 . 1 82 82 LEU N N 15 121.25 0.037 . 1 . . . . . 83 L N . 51784 1 574 . 1 . 1 83 83 LYS H H 1 7.838 0.002 . 1 . . . . . 84 K H . 51784 1 575 . 1 . 1 83 83 LYS HA H 1 4.739 0 . 1 . . . . . 84 K HA . 51784 1 576 . 1 . 1 83 83 LYS HB2 H 1 1.865 0 . 2 . . . . . 84 K HB2 . 51784 1 577 . 1 . 1 83 83 LYS HB3 H 1 1.698 0 . 2 . . . . . 84 K HB3 . 51784 1 578 . 1 . 1 83 83 LYS C C 13 174.992 0 . 1 . . . . . 84 K C . 51784 1 579 . 1 . 1 83 83 LYS CA C 13 53.254 0 . 1 . . . . . 84 K CA . 51784 1 580 . 1 . 1 83 83 LYS N N 15 117.285 0.036 . 1 . . . . . 84 K N . 51784 1 581 . 1 . 1 84 84 GLY H H 1 8.259 0.007 . 1 . . . . . 85 G H . 51784 1 582 . 1 . 1 84 84 GLY HA2 H 1 4.431 0 . 2 . . . . . 85 G HA2 . 51784 1 583 . 1 . 1 84 84 GLY HA3 H 1 3.836 0 . 2 . . . . . 85 G HA3 . 51784 1 584 . 1 . 1 84 84 GLY C C 13 174.374 0 . 1 . . . . . 85 G C . 51784 1 585 . 1 . 1 84 84 GLY CA C 13 42.428 0.028 . 1 . . . . . 85 G CA . 51784 1 586 . 1 . 1 84 84 GLY N N 15 107.092 0.043 . 1 . . . . . 85 G N . 51784 1 587 . 1 . 1 85 85 GLY H H 1 8.236 0.002 . 1 . . . . . 86 G H . 51784 1 588 . 1 . 1 85 85 GLY HA2 H 1 4.348 0 . 2 . . . . . 86 G HA2 . 51784 1 589 . 1 . 1 85 85 GLY HA3 H 1 4.04 0 . 2 . . . . . 86 G HA3 . 51784 1 590 . 1 . 1 85 85 GLY C C 13 174.658 0 . 1 . . . . . 86 G C . 51784 1 591 . 1 . 1 85 85 GLY CA C 13 43.332 0.031 . 1 . . . . . 86 G CA . 51784 1 592 . 1 . 1 85 85 GLY N N 15 105.483 0.032 . 1 . . . . . 86 G N . 51784 1 593 . 1 . 1 86 86 VAL H H 1 8.583 0.001 . 1 . . . . . 87 V H . 51784 1 594 . 1 . 1 86 86 VAL HA H 1 3.673 0 . 1 . . . . . 87 V HA . 51784 1 595 . 1 . 1 86 86 VAL HB H 1 2.164 0 . 1 . . . . . 87 V HB . 51784 1 596 . 1 . 1 86 86 VAL C C 13 176.746 0 . 1 . . . . . 87 V C . 51784 1 597 . 1 . 1 86 86 VAL CA C 13 65.572 0.031 . 1 . . . . . 87 V CA . 51784 1 598 . 1 . 1 86 86 VAL CB C 13 30.515 0 . 1 . . . . . 87 V CB . 51784 1 599 . 1 . 1 86 86 VAL N N 15 120.008 0.041 . 1 . . . . . 87 V N . 51784 1 600 . 1 . 1 87 87 GLN H H 1 8.663 0.002 . 1 . . . . . 88 Q H . 51784 1 601 . 1 . 1 87 87 GLN HA H 1 3.912 0 . 1 . . . . . 88 Q HA . 51784 1 602 . 1 . 1 87 87 GLN HB2 H 1 2.098 0 . 1 . . . . . 88 Q HB . 51784 1 603 . 1 . 1 87 87 GLN HB3 H 1 2.098 0 . 1 . . . . . 88 Q HB . 51784 1 604 . 1 . 1 87 87 GLN C C 13 177.502 0 . 1 . . . . . 88 Q C . 51784 1 605 . 1 . 1 87 87 GLN CA C 13 58.947 0.004 . 1 . . . . . 88 Q CA . 51784 1 606 . 1 . 1 87 87 GLN CB C 13 26.392 0 . 1 . . . . . 88 Q CB . 51784 1 607 . 1 . 1 87 87 GLN N N 15 118.25 0.041 . 1 . . . . . 88 Q N . 51784 1 608 . 1 . 1 88 88 GLN H H 1 7.453 0.002 . 1 . . . . . 89 Q H . 51784 1 609 . 1 . 1 88 88 GLN HA H 1 3.977 0 . 1 . . . . . 89 Q HA . 51784 1 610 . 1 . 1 88 88 GLN HB2 H 1 2.319 0 . 2 . . . . . 89 Q HB2 . 51784 1 611 . 1 . 1 88 88 GLN HB3 H 1 2.219 0 . 2 . . . . . 89 Q HB3 . 51784 1 612 . 1 . 1 88 88 GLN C C 13 178.627 0 . 1 . . . . . 89 Q C . 51784 1 613 . 1 . 1 88 88 GLN CA C 13 57.995 0.029 . 1 . . . . . 89 Q CA . 51784 1 614 . 1 . 1 88 88 GLN CB C 13 27.396 0 . 1 . . . . . 89 Q CB . 51784 1 615 . 1 . 1 88 88 GLN N N 15 117.937 0.023 . 1 . . . . . 89 Q N . 51784 1 616 . 1 . 1 89 89 LYS H H 1 8.352 0.002 . 1 . . . . . 90 K H . 51784 1 617 . 1 . 1 89 89 LYS HA H 1 4.322 0 . 1 . . . . . 90 K HA . 51784 1 618 . 1 . 1 89 89 LYS HB2 H 1 1.987 0 . 1 . . . . . 90 K HB . 51784 1 619 . 1 . 1 89 89 LYS HB3 H 1 1.987 0 . 1 . . . . . 90 K HB . 51784 1 620 . 1 . 1 89 89 LYS C C 13 179.221 0 . 1 . . . . . 90 K C . 51784 1 621 . 1 . 1 89 89 LYS CA C 13 59.51 0.058 . 1 . . . . . 90 K CA . 51784 1 622 . 1 . 1 89 89 LYS CB C 13 33.348 0 . 1 . . . . . 90 K CB . 51784 1 623 . 1 . 1 89 89 LYS N N 15 116.999 0.05 . 1 . . . . . 90 K N . 51784 1 624 . 1 . 1 90 90 LEU H H 1 8.645 0.002 . 1 . . . . . 91 L H . 51784 1 625 . 1 . 1 90 90 LEU HA H 1 4.161 0 . 1 . . . . . 91 L HA . 51784 1 626 . 1 . 1 90 90 LEU HB2 H 1 2.005 0 . 2 . . . . . 91 L HB2 . 51784 1 627 . 1 . 1 90 90 LEU HB3 H 1 1.404 0 . 2 . . . . . 91 L HB3 . 51784 1 628 . 1 . 1 90 90 LEU C C 13 177.256 0 . 1 . . . . . 91 L C . 51784 1 629 . 1 . 1 90 90 LEU CA C 13 57.238 0.01 . 1 . . . . . 91 L CA . 51784 1 630 . 1 . 1 90 90 LEU CB C 13 40.806 0 . 1 . . . . . 91 L CB . 51784 1 631 . 1 . 1 90 90 LEU N N 15 117.012 0.02 . 1 . . . . . 91 L N . 51784 1 632 . 1 . 1 91 91 ARG H H 1 7.659 0.004 . 1 . . . . . 92 R H . 51784 1 633 . 1 . 1 91 91 ARG HA H 1 3.914 0 . 1 . . . . . 92 R HA . 51784 1 634 . 1 . 1 91 91 ARG C C 13 179.199 0 . 1 . . . . . 92 R C . 51784 1 635 . 1 . 1 91 91 ARG CA C 13 59.272 0.031 . 1 . . . . . 92 R CA . 51784 1 636 . 1 . 1 91 91 ARG CB C 13 28.204 0 . 1 . . . . . 92 R CB . 51784 1 637 . 1 . 1 91 91 ARG N N 15 116.079 0.033 . 1 . . . . . 92 R N . 51784 1 638 . 1 . 1 92 92 TRP H H 1 7.259 0.002 . 1 . . . . . 93 W H . 51784 1 639 . 1 . 1 92 92 TRP HA H 1 4.576 0 . 1 . . . . . 93 W HA . 51784 1 640 . 1 . 1 92 92 TRP HB2 H 1 3.161 0 . 2 . . . . . 93 W HB2 . 51784 1 641 . 1 . 1 92 92 TRP HB3 H 1 2.848 0 . 2 . . . . . 93 W HB3 . 51784 1 642 . 1 . 1 92 92 TRP HD1 H 1 7.242 0 . 1 . . . . . 93 W HD1 . 51784 1 643 . 1 . 1 92 92 TRP C C 13 178.026 0 . 1 . . . . . 93 W C . 51784 1 644 . 1 . 1 92 92 TRP CA C 13 58.931 0.036 . 1 . . . . . 93 W CA . 51784 1 645 . 1 . 1 92 92 TRP CB C 13 28.282 0.006 . 1 . . . . . 93 W CB . 51784 1 646 . 1 . 1 92 92 TRP N N 15 117.581 0.02 . 1 . . . . . 93 W N . 51784 1 647 . 1 . 1 93 93 TYR H H 1 8.241 0.003 . 1 . . . . . 94 Y H . 51784 1 648 . 1 . 1 93 93 TYR HA H 1 3.854 0 . 1 . . . . . 94 Y HA . 51784 1 649 . 1 . 1 93 93 TYR HB2 H 1 2.89 0 . 2 . . . . . 94 Y HB2 . 51784 1 650 . 1 . 1 93 93 TYR HB3 H 1 2.599 0 . 2 . . . . . 94 Y HB3 . 51784 1 651 . 1 . 1 93 93 TYR HD1 H 1 6.92 0 . 1 . . . . . 94 Y HD . 51784 1 652 . 1 . 1 93 93 TYR HD2 H 1 6.92 0 . 1 . . . . . 94 Y HD . 51784 1 653 . 1 . 1 93 93 TYR C C 13 178.889 0 . 1 . . . . . 94 Y C . 51784 1 654 . 1 . 1 93 93 TYR CA C 13 62.512 0.028 . 1 . . . . . 94 Y CA . 51784 1 655 . 1 . 1 93 93 TYR CB C 13 37.016 0.005 . 1 . . . . . 94 Y CB . 51784 1 656 . 1 . 1 93 93 TYR N N 15 116.706 0.051 . 1 . . . . . 94 Y N . 51784 1 657 . 1 . 1 94 94 PHE H H 1 8.194 0.004 . 1 . . . . . 95 F H . 51784 1 658 . 1 . 1 94 94 PHE HB2 H 1 3.384 0 . 2 . . . . . 95 F HB2 . 51784 1 659 . 1 . 1 94 94 PHE HB3 H 1 2.821 0 . 2 . . . . . 95 F HB3 . 51784 1 660 . 1 . 1 94 94 PHE HD1 H 1 7.128 0 . 1 . . . . . 95 F HD . 51784 1 661 . 1 . 1 94 94 PHE HD2 H 1 7.128 0 . 1 . . . . . 95 F HD . 51784 1 662 . 1 . 1 94 94 PHE C C 13 178.554 0 . 1 . . . . . 95 F C . 51784 1 663 . 1 . 1 94 94 PHE CA C 13 59.966 0.012 . 1 . . . . . 95 F CA . 51784 1 664 . 1 . 1 94 94 PHE CB C 13 36.693 0.014 . 1 . . . . . 95 F CB . 51784 1 665 . 1 . 1 94 94 PHE N N 15 112.619 0.094 . 1 . . . . . 95 F N . 51784 1 666 . 1 . 1 95 95 LYS H H 1 7.832 0.002 . 1 . . . . . 96 K H . 51784 1 667 . 1 . 1 95 95 LYS C C 13 177.355 0 . 1 . . . . . 96 K C . 51784 1 668 . 1 . 1 95 95 LYS CA C 13 57.082 0.08 . 1 . . . . . 96 K CA . 51784 1 669 . 1 . 1 95 95 LYS CB C 13 30.433 0 . 1 . . . . . 96 K CB . 51784 1 670 . 1 . 1 95 95 LYS N N 15 120.962 0.048 . 1 . . . . . 96 K N . 51784 1 671 . 1 . 1 96 96 LEU H H 1 7.447 0.002 . 1 . . . . . 97 L H . 51784 1 672 . 1 . 1 96 96 LEU HA H 1 3.73 0 . 1 . . . . . 97 L HA . 51784 1 673 . 1 . 1 96 96 LEU HB2 H 1 2.225 0 . 1 . . . . . 97 L HB . 51784 1 674 . 1 . 1 96 96 LEU HB3 H 1 2.225 0 . 1 . . . . . 97 L HB . 51784 1 675 . 1 . 1 96 96 LEU C C 13 175.623 0 . 1 . . . . . 97 L C . 51784 1 676 . 1 . 1 96 96 LEU CA C 13 55.997 0.034 . 1 . . . . . 97 L CA . 51784 1 677 . 1 . 1 96 96 LEU CB C 13 41.568 0 . 1 . . . . . 97 L CB . 51784 1 678 . 1 . 1 96 96 LEU N N 15 116.858 0.058 . 1 . . . . . 97 L N . 51784 1 679 . 1 . 1 97 97 PHE H H 1 6.737 0.009 . 1 . . . . . 98 F H . 51784 1 680 . 1 . 1 97 97 PHE HA H 1 4.664 0 . 1 . . . . . 98 F HA . 51784 1 681 . 1 . 1 97 97 PHE HB2 H 1 3.425 0 . 1 . . . . . 98 F HB . 51784 1 682 . 1 . 1 97 97 PHE HB3 H 1 3.425 0 . 1 . . . . . 98 F HB . 51784 1 683 . 1 . 1 97 97 PHE HD1 H 1 7.161 0 . 1 . . . . . 98 F HD . 51784 1 684 . 1 . 1 97 97 PHE HD2 H 1 7.161 0 . 1 . . . . . 98 F HD . 51784 1 685 . 1 . 1 97 97 PHE C C 13 176.102 0 . 1 . . . . . 98 F C . 51784 1 686 . 1 . 1 97 97 PHE CA C 13 54.858 0.056 . 1 . . . . . 98 F CA . 51784 1 687 . 1 . 1 97 97 PHE CB C 13 39.465 0.047 . 1 . . . . . 98 F CB . 51784 1 688 . 1 . 1 97 97 PHE N N 15 110.602 0.09 . 1 . . . . . 98 F N . 51784 1 689 . 1 . 1 98 98 ASP H H 1 7.638 0.003 . 1 . . . . . 99 D H . 51784 1 690 . 1 . 1 98 98 ASP HA H 1 4.711 0 . 1 . . . . . 99 D HA . 51784 1 691 . 1 . 1 98 98 ASP HB2 H 1 2.795 0 . 2 . . . . . 99 D HB2 . 51784 1 692 . 1 . 1 98 98 ASP HB3 H 1 2.667 0 . 2 . . . . . 99 D HB3 . 51784 1 693 . 1 . 1 98 98 ASP C C 13 175.884 0 . 1 . . . . . 99 D C . 51784 1 694 . 1 . 1 98 98 ASP CA C 13 52.852 0.002 . 1 . . . . . 99 D CA . 51784 1 695 . 1 . 1 98 98 ASP CB C 13 39.952 0 . 1 . . . . . 99 D CB . 51784 1 696 . 1 . 1 98 98 ASP N N 15 118.432 0.098 . 1 . . . . . 99 D N . 51784 1 697 . 1 . 1 99 99 MET H H 1 8.54 0.002 . 1 . . . . . 100 M H . 51784 1 698 . 1 . 1 99 99 MET HA H 1 4.425 0 . 1 . . . . . 100 M HA . 51784 1 699 . 1 . 1 99 99 MET HB2 H 1 2.099 0 . 1 . . . . . 100 M HB . 51784 1 700 . 1 . 1 99 99 MET HB3 H 1 2.099 0 . 1 . . . . . 100 M HB . 51784 1 701 . 1 . 1 99 99 MET C C 13 176.848 0 . 1 . . . . . 100 M C . 51784 1 702 . 1 . 1 99 99 MET CA C 13 55.82 0.024 . 1 . . . . . 100 M CA . 51784 1 703 . 1 . 1 99 99 MET CB C 13 31.493 0 . 1 . . . . . 100 M CB . 51784 1 704 . 1 . 1 99 99 MET N N 15 123.351 0.049 . 1 . . . . . 100 M N . 51784 1 705 . 1 . 1 100 100 ASP H H 1 8.288 0.001 . 1 . . . . . 101 D H . 51784 1 706 . 1 . 1 100 100 ASP HA H 1 4.612 0 . 1 . . . . . 101 D HA . 51784 1 707 . 1 . 1 100 100 ASP HB2 H 1 2.743 0 . 1 . . . . . 101 D HB . 51784 1 708 . 1 . 1 100 100 ASP HB3 H 1 2.743 0 . 1 . . . . . 101 D HB . 51784 1 709 . 1 . 1 100 100 ASP C C 13 177.415 0 . 1 . . . . . 101 D C . 51784 1 710 . 1 . 1 100 100 ASP CA C 13 53.531 0.02 . 1 . . . . . 101 D CA . 51784 1 711 . 1 . 1 100 100 ASP CB C 13 40.272 0 . 1 . . . . . 101 D CB . 51784 1 712 . 1 . 1 100 100 ASP N N 15 118.113 0.019 . 1 . . . . . 101 D N . 51784 1 713 . 1 . 1 101 101 GLY H H 1 8.105 0.001 . 1 . . . . . 102 G H . 51784 1 714 . 1 . 1 101 101 GLY C C 13 174.783 0 . 1 . . . . . 102 G C . 51784 1 715 . 1 . 1 101 101 GLY CA C 13 45.222 0.002 . 1 . . . . . 102 G CA . 51784 1 716 . 1 . 1 101 101 GLY N N 15 108.999 0.032 . 1 . . . . . 102 G N . 51784 1 717 . 1 . 1 102 102 SER H H 1 8.344 0 . 1 . . . . . 103 S H . 51784 1 718 . 1 . 1 102 102 SER HA H 1 4.472 0 . 1 . . . . . 103 S HA . 51784 1 719 . 1 . 1 102 102 SER HB2 H 1 3.979 0 . 2 . . . . . 103 S HB2 . 51784 1 720 . 1 . 1 102 102 SER HB3 H 1 3.861 0 . 2 . . . . . 103 S HB3 . 51784 1 721 . 1 . 1 102 102 SER C C 13 175.425 0 . 1 . . . . . 103 S C . 51784 1 722 . 1 . 1 102 102 SER CA C 13 57.529 0.034 . 1 . . . . . 103 S CA . 51784 1 723 . 1 . 1 102 102 SER CB C 13 62.981 0 . 1 . . . . . 103 S CB . 51784 1 724 . 1 . 1 102 102 SER N N 15 115.585 0.02 . 1 . . . . . 103 S N . 51784 1 725 . 1 . 1 103 103 GLY H H 1 8.899 0.001 . 1 . . . . . 104 G H . 51784 1 726 . 1 . 1 103 103 GLY HA2 H 1 4.114 0 . 2 . . . . . 104 G HA2 . 51784 1 727 . 1 . 1 103 103 GLY HA3 H 1 3.883 0 . 2 . . . . . 104 G HA3 . 51784 1 728 . 1 . 1 103 103 GLY C C 13 173.967 0 . 1 . . . . . 104 G C . 51784 1 729 . 1 . 1 103 103 GLY CA C 13 43.995 0.006 . 1 . . . . . 104 G CA . 51784 1 730 . 1 . 1 103 103 GLY N N 15 112.171 0.046 . 1 . . . . . 104 G N . 51784 1 731 . 1 . 1 104 104 CYS H H 1 8.221 0.002 . 1 . . . . . 105 C H . 51784 1 732 . 1 . 1 104 104 CYS HA H 1 4.764 0 . 1 . . . . . 105 C HA . 51784 1 733 . 1 . 1 104 104 CYS HB2 H 1 2.727 0 . 1 . . . . . 105 C HB . 51784 1 734 . 1 . 1 104 104 CYS HB3 H 1 2.727 0 . 1 . . . . . 105 C HB . 51784 1 735 . 1 . 1 104 104 CYS C C 13 173.547 0 . 1 . . . . . 105 C C . 51784 1 736 . 1 . 1 104 104 CYS CA C 13 56.868 0.07 . 1 . . . . . 105 C CA . 51784 1 737 . 1 . 1 104 104 CYS CB C 13 28.446 0 . 1 . . . . . 105 C CB . 51784 1 738 . 1 . 1 104 104 CYS N N 15 118.428 0.022 . 1 . . . . . 105 C N . 51784 1 739 . 1 . 1 105 105 ILE H H 1 9.171 0.002 . 1 . . . . . 106 I H . 51784 1 740 . 1 . 1 105 105 ILE HA H 1 4.602 0 . 1 . . . . . 106 I HA . 51784 1 741 . 1 . 1 105 105 ILE HB H 1 1.452 0 . 1 . . . . . 106 I HB . 51784 1 742 . 1 . 1 105 105 ILE C C 13 174.524 0 . 1 . . . . . 106 I C . 51784 1 743 . 1 . 1 105 105 ILE CA C 13 57.632 0.037 . 1 . . . . . 106 I CA . 51784 1 744 . 1 . 1 105 105 ILE CB C 13 38.928 0 . 1 . . . . . 106 I CB . 51784 1 745 . 1 . 1 105 105 ILE N N 15 121 0.021 . 1 . . . . . 106 I N . 51784 1 746 . 1 . 1 106 106 ASP H H 1 7.487 0.002 . 1 . . . . . 107 D H . 51784 1 747 . 1 . 1 106 106 ASP C C 13 177.676 0 . 1 . . . . . 107 D C . 51784 1 748 . 1 . 1 106 106 ASP CA C 13 50.554 0 . 1 . . . . . 107 D CA . 51784 1 749 . 1 . 1 106 106 ASP CB C 13 43 0 . 1 . . . . . 107 D CB . 51784 1 750 . 1 . 1 106 106 ASP N N 15 120.505 0.051 . 1 . . . . . 107 D N . 51784 1 751 . 1 . 1 107 107 LYS H H 1 7.83 0.003 . 1 . . . . . 108 K H . 51784 1 752 . 1 . 1 107 107 LYS C C 13 175.229 0 . 1 . . . . . 108 K C . 51784 1 753 . 1 . 1 107 107 LYS CA C 13 58.488 0.027 . 1 . . . . . 108 K CA . 51784 1 754 . 1 . 1 107 107 LYS CB C 13 30.681 0 . 1 . . . . . 108 K CB . 51784 1 755 . 1 . 1 107 107 LYS N N 15 118.532 0.109 . 1 . . . . . 108 K N . 51784 1 756 . 1 . 1 108 108 ASP H H 1 7.829 0.001 . 1 . . . . . 109 D H . 51784 1 757 . 1 . 1 108 108 ASP HB2 H 1 2.742 0 . 1 . . . . . 109 D HB . 51784 1 758 . 1 . 1 108 108 ASP HB3 H 1 2.742 0 . 1 . . . . . 109 D HB . 51784 1 759 . 1 . 1 108 108 ASP C C 13 178.267 0 . 1 . . . . . 109 D C . 51784 1 760 . 1 . 1 108 108 ASP CA C 13 56.777 0.036 . 1 . . . . . 109 D CA . 51784 1 761 . 1 . 1 108 108 ASP CB C 13 39.448 0 . 1 . . . . . 109 D CB . 51784 1 762 . 1 . 1 108 108 ASP N N 15 118.657 0.076 . 1 . . . . . 109 D N . 51784 1 763 . 1 . 1 109 109 GLU H H 1 8.121 0.003 . 1 . . . . . 110 E H . 51784 1 764 . 1 . 1 109 109 GLU HA H 1 2.99 0 . 1 . . . . . 110 E HA . 51784 1 765 . 1 . 1 109 109 GLU HB2 H 1 1.965 0 . 2 . . . . . 110 E HB2 . 51784 1 766 . 1 . 1 109 109 GLU HB3 H 1 1.295 0 . 2 . . . . . 110 E HB3 . 51784 1 767 . 1 . 1 109 109 GLU C C 13 177.386 0 . 1 . . . . . 110 E C . 51784 1 768 . 1 . 1 109 109 GLU CA C 13 57.866 0.025 . 1 . . . . . 110 E CA . 51784 1 769 . 1 . 1 109 109 GLU CB C 13 28.051 0 . 1 . . . . . 110 E CB . 51784 1 770 . 1 . 1 109 109 GLU N N 15 118.3 0.052 . 1 . . . . . 110 E N . 51784 1 771 . 1 . 1 110 110 LEU H H 1 7.04 0.002 . 1 . . . . . 111 L H . 51784 1 772 . 1 . 1 110 110 LEU HA H 1 3.669 0 . 1 . . . . . 111 L HA . 51784 1 773 . 1 . 1 110 110 LEU HB2 H 1 1.795 0 . 2 . . . . . 111 L HB2 . 51784 1 774 . 1 . 1 110 110 LEU HB3 H 1 1.439 0 . 2 . . . . . 111 L HB3 . 51784 1 775 . 1 . 1 110 110 LEU C C 13 176.951 0 . 1 . . . . . 111 L C . 51784 1 776 . 1 . 1 110 110 LEU CA C 13 56.202 0.01 . 1 . . . . . 111 L CA . 51784 1 777 . 1 . 1 110 110 LEU CB C 13 41.043 0 . 1 . . . . . 111 L CB . 51784 1 778 . 1 . 1 110 110 LEU N N 15 116.536 0.062 . 1 . . . . . 111 L N . 51784 1 779 . 1 . 1 111 111 LEU H H 1 8.51 0.004 . 1 . . . . . 112 L H . 51784 1 780 . 1 . 1 111 111 LEU HA H 1 3.882 0 . 1 . . . . . 112 L HA . 51784 1 781 . 1 . 1 111 111 LEU HB2 H 1 1.926 0 . 2 . . . . . 112 L HB2 . 51784 1 782 . 1 . 1 111 111 LEU HB3 H 1 1.58 0 . 2 . . . . . 112 L HB3 . 51784 1 783 . 1 . 1 111 111 LEU C C 13 178.272 0 . 1 . . . . . 112 L C . 51784 1 784 . 1 . 1 111 111 LEU CA C 13 57.39 0.036 . 1 . . . . . 112 L CA . 51784 1 785 . 1 . 1 111 111 LEU CB C 13 40.902 0 . 1 . . . . . 112 L CB . 51784 1 786 . 1 . 1 111 111 LEU N N 15 118.146 0.042 . 1 . . . . . 112 L N . 51784 1 787 . 1 . 1 112 112 LEU H H 1 7.721 0.002 . 1 . . . . . 113 L H . 51784 1 788 . 1 . 1 112 112 LEU HA H 1 3.894 0 . 1 . . . . . 113 L HA . 51784 1 789 . 1 . 1 112 112 LEU HB2 H 1 2.209 0 . 2 . . . . . 113 L HB2 . 51784 1 790 . 1 . 1 112 112 LEU HB3 H 1 1.441 0 . 2 . . . . . 113 L HB3 . 51784 1 791 . 1 . 1 112 112 LEU C C 13 178.643 0 . 1 . . . . . 113 L C . 51784 1 792 . 1 . 1 112 112 LEU CA C 13 57.413 0 . 1 . . . . . 113 L CA . 51784 1 793 . 1 . 1 112 112 LEU CB C 13 41.156 0 . 1 . . . . . 113 L CB . 51784 1 794 . 1 . 1 112 112 LEU N N 15 118.394 0.068 . 1 . . . . . 113 L N . 51784 1 795 . 1 . 1 113 113 ILE H H 1 7.576 0.003 . 1 . . . . . 114 I H . 51784 1 796 . 1 . 1 113 113 ILE HA H 1 3.397 0 . 1 . . . . . 114 I HA . 51784 1 797 . 1 . 1 113 113 ILE C C 13 177.165 0 . 1 . . . . . 114 I C . 51784 1 798 . 1 . 1 113 113 ILE CA C 13 65.039 0.099 . 1 . . . . . 114 I CA . 51784 1 799 . 1 . 1 113 113 ILE CB C 13 36.167 0 . 1 . . . . . 114 I CB . 51784 1 800 . 1 . 1 113 113 ILE N N 15 117.708 0.055 . 1 . . . . . 114 I N . 51784 1 801 . 1 . 1 114 114 PHE H H 1 8.133 0.002 . 1 . . . . . 115 F H . 51784 1 802 . 1 . 1 114 114 PHE HA H 1 4.551 0 . 1 . . . . . 115 F HA . 51784 1 803 . 1 . 1 114 114 PHE HB2 H 1 3.184 0 . 1 . . . . . 115 F HB . 51784 1 804 . 1 . 1 114 114 PHE HB3 H 1 3.184 0 . 1 . . . . . 115 F HB . 51784 1 805 . 1 . 1 114 114 PHE C C 13 179.024 0 . 1 . . . . . 115 F C . 51784 1 806 . 1 . 1 114 114 PHE CA C 13 57.313 0.044 . 1 . . . . . 115 F CA . 51784 1 807 . 1 . 1 114 114 PHE CB C 13 36.537 0 . 1 . . . . . 115 F CB . 51784 1 808 . 1 . 1 114 114 PHE N N 15 115.747 0.061 . 1 . . . . . 115 F N . 51784 1 809 . 1 . 1 115 115 LYS H H 1 9.027 0.002 . 1 . . . . . 116 K H . 51784 1 810 . 1 . 1 115 115 LYS HA H 1 3.953 0 . 1 . . . . . 116 K HA . 51784 1 811 . 1 . 1 115 115 LYS C C 13 178.704 0 . 1 . . . . . 116 K C . 51784 1 812 . 1 . 1 115 115 LYS CA C 13 59.39 0.024 . 1 . . . . . 116 K CA . 51784 1 813 . 1 . 1 115 115 LYS CB C 13 31.61 0 . 1 . . . . . 116 K CB . 51784 1 814 . 1 . 1 115 115 LYS N N 15 120.571 0.017 . 1 . . . . . 116 K N . 51784 1 815 . 1 . 1 116 116 ALA H H 1 8.366 0.001 . 1 . . . . . 117 A H . 51784 1 816 . 1 . 1 116 116 ALA HA H 1 4.835 0 . 1 . . . . . 117 A HA . 51784 1 817 . 1 . 1 116 116 ALA HB1 H 1 1.404 0 . 1 . . . . . 117 A HB . 51784 1 818 . 1 . 1 116 116 ALA HB2 H 1 1.404 0 . 1 . . . . . 117 A HB . 51784 1 819 . 1 . 1 116 116 ALA HB3 H 1 1.404 0 . 1 . . . . . 117 A HB . 51784 1 820 . 1 . 1 116 116 ALA C C 13 179.716 0 . 1 . . . . . 117 A C . 51784 1 821 . 1 . 1 116 116 ALA CA C 13 53.924 0.026 . 1 . . . . . 117 A CA . 51784 1 822 . 1 . 1 116 116 ALA CB C 13 16.591 0 . 1 . . . . . 117 A CB . 51784 1 823 . 1 . 1 116 116 ALA N N 15 122.729 0.017 . 1 . . . . . 117 A N . 51784 1 824 . 1 . 1 117 117 VAL H H 1 8.652 0.003 . 1 . . . . . 118 V H . 51784 1 825 . 1 . 1 117 117 VAL HA H 1 3.826 0 . 1 . . . . . 118 V HA . 51784 1 826 . 1 . 1 117 117 VAL HB H 1 2.154 0 . 1 . . . . . 118 V HB . 51784 1 827 . 1 . 1 117 117 VAL C C 13 179.082 0 . 1 . . . . . 118 V C . 51784 1 828 . 1 . 1 117 117 VAL CA C 13 65.455 0.047 . 1 . . . . . 118 V CA . 51784 1 829 . 1 . 1 117 117 VAL CB C 13 30.649 0 . 1 . . . . . 118 V CB . 51784 1 830 . 1 . 1 117 117 VAL N N 15 115.463 0.017 . 1 . . . . . 118 V N . 51784 1 831 . 1 . 1 118 118 GLN H H 1 8.19 0.002 . 1 . . . . . 119 Q H . 51784 1 832 . 1 . 1 118 118 GLN HA H 1 4.143 0 . 1 . . . . . 119 Q HA . 51784 1 833 . 1 . 1 118 118 GLN HB2 H 1 2.33 0 . 2 . . . . . 119 Q HB2 . 51784 1 834 . 1 . 1 118 118 GLN HB3 H 1 2.106 0 . 2 . . . . . 119 Q HB3 . 51784 1 835 . 1 . 1 118 118 GLN C C 13 178.998 0 . 1 . . . . . 119 Q C . 51784 1 836 . 1 . 1 118 118 GLN CA C 13 57.724 0.041 . 1 . . . . . 119 Q CA . 51784 1 837 . 1 . 1 118 118 GLN CB C 13 26.557 0 . 1 . . . . . 119 Q CB . 51784 1 838 . 1 . 1 118 118 GLN N N 15 118.715 0.04 . 1 . . . . . 119 Q N . 51784 1 839 . 1 . 1 119 119 ALA H H 1 7.953 0.003 . 1 . . . . . 120 A H . 51784 1 840 . 1 . 1 119 119 ALA HA H 1 4.21 0 . 1 . . . . . 120 A HA . 51784 1 841 . 1 . 1 119 119 ALA HB1 H 1 1.624 0 . 1 . . . . . 120 A HB . 51784 1 842 . 1 . 1 119 119 ALA HB2 H 1 1.624 0 . 1 . . . . . 120 A HB . 51784 1 843 . 1 . 1 119 119 ALA HB3 H 1 1.624 0 . 1 . . . . . 120 A HB . 51784 1 844 . 1 . 1 119 119 ALA C C 13 180.216 0 . 1 . . . . . 120 A C . 51784 1 845 . 1 . 1 119 119 ALA CA C 13 53.479 0.059 . 1 . . . . . 120 A CA . 51784 1 846 . 1 . 1 119 119 ALA CB C 13 17.549 0 . 1 . . . . . 120 A CB . 51784 1 847 . 1 . 1 119 119 ALA N N 15 121.059 0.035 . 1 . . . . . 120 A N . 51784 1 848 . 1 . 1 120 120 ILE H H 1 7.733 0.004 . 1 . . . . . 121 I H . 51784 1 849 . 1 . 1 120 120 ILE HA H 1 4.247 0 . 1 . . . . . 121 I HA . 51784 1 850 . 1 . 1 120 120 ILE HB H 1 2.391 0 . 1 . . . . . 121 I HB . 51784 1 851 . 1 . 1 120 120 ILE C C 13 175.922 0 . 1 . . . . . 121 I C . 51784 1 852 . 1 . 1 120 120 ILE CA C 13 61.169 0.005 . 1 . . . . . 121 I CA . 51784 1 853 . 1 . 1 120 120 ILE CB C 13 38.026 0 . 1 . . . . . 121 I CB . 51784 1 854 . 1 . 1 120 120 ILE N N 15 111.176 0.047 . 1 . . . . . 121 I N . 51784 1 855 . 1 . 1 121 121 ASN H H 1 8.1 0.002 . 1 . . . . . 122 N H . 51784 1 856 . 1 . 1 121 121 ASN HA H 1 4.744 0 . 1 . . . . . 122 N HA . 51784 1 857 . 1 . 1 121 121 ASN HB2 H 1 3.097 0 . 2 . . . . . 122 N HB2 . 51784 1 858 . 1 . 1 121 121 ASN HB3 H 1 2.908 0 . 2 . . . . . 122 N HB3 . 51784 1 859 . 1 . 1 121 121 ASN C C 13 177.216 0 . 1 . . . . . 122 N C . 51784 1 860 . 1 . 1 121 121 ASN CA C 13 52.912 0.064 . 1 . . . . . 122 N CA . 51784 1 861 . 1 . 1 121 121 ASN CB C 13 37.985 0 . 1 . . . . . 122 N CB . 51784 1 862 . 1 . 1 121 121 ASN N N 15 118.191 0.038 . 1 . . . . . 122 N N . 51784 1 863 . 1 . 1 122 122 GLY H H 1 8.283 0.003 . 1 . . . . . 123 G H . 51784 1 864 . 1 . 1 122 122 GLY HA2 H 1 4.018 0 . 2 . . . . . 123 G HA2 . 51784 1 865 . 1 . 1 122 122 GLY HA3 H 1 3.766 0 . 2 . . . . . 123 G HA3 . 51784 1 866 . 1 . 1 122 122 GLY C C 13 173.419 0 . 1 . . . . . 123 G C . 51784 1 867 . 1 . 1 122 122 GLY CA C 13 44.999 0.023 . 1 . . . . . 123 G CA . 51784 1 868 . 1 . 1 122 122 GLY N N 15 107.883 0.065 . 1 . . . . . 123 G N . 51784 1 869 . 1 . 1 123 123 ALA H H 1 7.879 0.001 . 1 . . . . . 124 A H . 51784 1 870 . 1 . 1 123 123 ALA HA H 1 4.436 0 . 1 . . . . . 124 A HA . 51784 1 871 . 1 . 1 123 123 ALA HB1 H 1 1.334 0 . 1 . . . . . 124 A HB . 51784 1 872 . 1 . 1 123 123 ALA HB2 H 1 1.334 0 . 1 . . . . . 124 A HB . 51784 1 873 . 1 . 1 123 123 ALA HB3 H 1 1.334 0 . 1 . . . . . 124 A HB . 51784 1 874 . 1 . 1 123 123 ALA C C 13 177.247 0 . 1 . . . . . 124 A C . 51784 1 875 . 1 . 1 123 123 ALA CA C 13 49.999 0.02 . 1 . . . . . 124 A CA . 51784 1 876 . 1 . 1 123 123 ALA CB C 13 19.127 0 . 1 . . . . . 124 A CB . 51784 1 877 . 1 . 1 123 123 ALA N N 15 122.582 0.008 . 1 . . . . . 124 A N . 51784 1 878 . 1 . 1 124 124 GLU H H 1 8.594 0.001 . 1 . . . . . 125 E H . 51784 1 879 . 1 . 1 124 124 GLU CA C 13 53.085 0 . 1 . . . . . 125 E CA . 51784 1 880 . 1 . 1 124 124 GLU N N 15 123.246 0.035 . 1 . . . . . 125 E N . 51784 1 881 . 1 . 1 125 125 PRO HA H 1 4.444 0 . 1 . . . . . 126 P HA . 51784 1 882 . 1 . 1 125 125 PRO HB2 H 1 2.155 0 . 2 . . . . . 126 P HB2 . 51784 1 883 . 1 . 1 125 125 PRO C C 13 177.09 0 . 1 . . . . . 126 P C . 51784 1 884 . 1 . 1 125 125 PRO CA C 13 61.721 0.003 . 1 . . . . . 126 P CA . 51784 1 885 . 1 . 1 125 125 PRO CB C 13 30.942 0 . 1 . . . . . 126 P CB . 51784 1 886 . 1 . 1 126 126 GLU H H 1 8.726 0.002 . 1 . . . . . 127 E H . 51784 1 887 . 1 . 1 126 126 GLU HA H 1 4.126 0 . 1 . . . . . 127 E HA . 51784 1 888 . 1 . 1 126 126 GLU HB2 H 1 2.021 0 . 1 . . . . . 127 E HB . 51784 1 889 . 1 . 1 126 126 GLU HB3 H 1 2.021 0 . 1 . . . . . 127 E HB . 51784 1 890 . 1 . 1 126 126 GLU C C 13 175.988 0 . 1 . . . . . 127 E C . 51784 1 891 . 1 . 1 126 126 GLU CA C 13 56.971 0.005 . 1 . . . . . 127 E CA . 51784 1 892 . 1 . 1 126 126 GLU CB C 13 29.143 0 . 1 . . . . . 127 E CB . 51784 1 893 . 1 . 1 126 126 GLU N N 15 122.105 0.03 . 1 . . . . . 127 E N . 51784 1 894 . 1 . 1 127 127 ILE H H 1 7.482 0.002 . 1 . . . . . 128 I H . 51784 1 895 . 1 . 1 127 127 ILE HA H 1 4.378 0 . 1 . . . . . 128 I HA . 51784 1 896 . 1 . 1 127 127 ILE HB H 1 1.678 0 . 1 . . . . . 128 I HB . 51784 1 897 . 1 . 1 127 127 ILE C C 13 174.534 0 . 1 . . . . . 128 I C . 51784 1 898 . 1 . 1 127 127 ILE CA C 13 58.33 0.01 . 1 . . . . . 128 I CA . 51784 1 899 . 1 . 1 127 127 ILE CB C 13 38.996 0 . 1 . . . . . 128 I CB . 51784 1 900 . 1 . 1 127 127 ILE N N 15 117.592 0.019 . 1 . . . . . 128 I N . 51784 1 901 . 1 . 1 128 128 SER H H 1 9.149 0.002 . 1 . . . . . 129 S H . 51784 1 902 . 1 . 1 128 128 SER HA H 1 4.366 0 . 1 . . . . . 129 S HA . 51784 1 903 . 1 . 1 128 128 SER HB2 H 1 4.13 0 . 1 . . . . . 129 S HB . 51784 1 904 . 1 . 1 128 128 SER HB3 H 1 4.13 0 . 1 . . . . . 129 S HB . 51784 1 905 . 1 . 1 128 128 SER C C 13 174.317 0 . 1 . . . . . 129 S C . 51784 1 906 . 1 . 1 128 128 SER CA C 13 56.846 0.057 . 1 . . . . . 129 S CA . 51784 1 907 . 1 . 1 128 128 SER CB C 13 63.925 0 . 1 . . . . . 129 S CB . 51784 1 908 . 1 . 1 128 128 SER N N 15 122.92 0.017 . 1 . . . . . 129 S N . 51784 1 909 . 1 . 1 129 129 ALA H H 1 8.676 0.002 . 1 . . . . . 130 A H . 51784 1 910 . 1 . 1 129 129 ALA HA H 1 3.893 0 . 1 . . . . . 130 A HA . 51784 1 911 . 1 . 1 129 129 ALA HB1 H 1 1.459 0 . 1 . . . . . 130 A HB . 51784 1 912 . 1 . 1 129 129 ALA HB2 H 1 1.459 0 . 1 . . . . . 130 A HB . 51784 1 913 . 1 . 1 129 129 ALA HB3 H 1 1.459 0 . 1 . . . . . 130 A HB . 51784 1 914 . 1 . 1 129 129 ALA C C 13 178.533 0 . 1 . . . . . 130 A C . 51784 1 915 . 1 . 1 129 129 ALA CA C 13 54.579 0.001 . 1 . . . . . 130 A CA . 51784 1 916 . 1 . 1 129 129 ALA CB C 13 17.878 0 . 1 . . . . . 130 A CB . 51784 1 917 . 1 . 1 129 129 ALA N N 15 124.142 0.056 . 1 . . . . . 130 A N . 51784 1 918 . 1 . 1 130 130 GLU H H 1 9.306 0.002 . 1 . . . . . 131 E H . 51784 1 919 . 1 . 1 130 130 GLU HA H 1 3.906 0 . 1 . . . . . 131 E HA . 51784 1 920 . 1 . 1 130 130 GLU HB2 H 1 2.04 0 . 1 . . . . . 131 E HB . 51784 1 921 . 1 . 1 130 130 GLU HB3 H 1 2.04 0 . 1 . . . . . 131 E HB . 51784 1 922 . 1 . 1 130 130 GLU C C 13 178.792 0 . 1 . . . . . 131 E C . 51784 1 923 . 1 . 1 130 130 GLU CA C 13 60.04 0.036 . 1 . . . . . 131 E CA . 51784 1 924 . 1 . 1 130 130 GLU CB C 13 27.219 0 . 1 . . . . . 131 E CB . 51784 1 925 . 1 . 1 130 130 GLU N N 15 116.527 0.033 . 1 . . . . . 131 E N . 51784 1 926 . 1 . 1 131 131 ASP H H 1 7.883 0.001 . 1 . . . . . 132 D H . 51784 1 927 . 1 . 1 131 131 ASP C C 13 179.386 0 . 1 . . . . . 132 D C . 51784 1 928 . 1 . 1 131 131 ASP CA C 13 56.054 0.034 . 1 . . . . . 132 D CA . 51784 1 929 . 1 . 1 131 131 ASP CB C 13 38.436 0 . 1 . . . . . 132 D CB . 51784 1 930 . 1 . 1 131 131 ASP N N 15 120.697 0.046 . 1 . . . . . 132 D N . 51784 1 931 . 1 . 1 132 132 LEU H H 1 8.731 0.001 . 1 . . . . . 133 L H . 51784 1 932 . 1 . 1 132 132 LEU HA H 1 4.034 0 . 1 . . . . . 133 L HA . 51784 1 933 . 1 . 1 132 132 LEU HB2 H 1 1.294 0 . 1 . . . . . 133 L HB . 51784 1 934 . 1 . 1 132 132 LEU HB3 H 1 1.294 0 . 1 . . . . . 133 L HB . 51784 1 935 . 1 . 1 132 132 LEU C C 13 178.348 0 . 1 . . . . . 133 L C . 51784 1 936 . 1 . 1 132 132 LEU CA C 13 56.762 0.025 . 1 . . . . . 133 L CA . 51784 1 937 . 1 . 1 132 132 LEU CB C 13 40.222 0 . 1 . . . . . 133 L CB . 51784 1 938 . 1 . 1 132 132 LEU N N 15 123.952 0.051 . 1 . . . . . 133 L N . 51784 1 939 . 1 . 1 133 133 ALA H H 1 8.704 0.001 . 1 . . . . . 134 A H . 51784 1 940 . 1 . 1 133 133 ALA HA H 1 4.25 0 . 1 . . . . . 134 A HA . 51784 1 941 . 1 . 1 133 133 ALA HB1 H 1 1.577 0 . 1 . . . . . 134 A HB . 51784 1 942 . 1 . 1 133 133 ALA HB2 H 1 1.577 0 . 1 . . . . . 134 A HB . 51784 1 943 . 1 . 1 133 133 ALA HB3 H 1 1.577 0 . 1 . . . . . 134 A HB . 51784 1 944 . 1 . 1 133 133 ALA C C 13 179.367 0 . 1 . . . . . 134 A C . 51784 1 945 . 1 . 1 133 133 ALA CA C 13 54.999 0.008 . 1 . . . . . 134 A CA . 51784 1 946 . 1 . 1 133 133 ALA CB C 13 16.362 0 . 1 . . . . . 134 A CB . 51784 1 947 . 1 . 1 133 133 ALA N N 15 120.575 0.019 . 1 . . . . . 134 A N . 51784 1 948 . 1 . 1 134 134 ASP H H 1 7.881 0.002 . 1 . . . . . 135 D H . 51784 1 949 . 1 . 1 134 134 ASP N N 15 117.12 0.042 . 1 . . . . . 135 D N . 51784 1 950 . 1 . 1 135 135 ILE HA H 1 4.044 0 . 1 . . . . . 136 I HA . 51784 1 951 . 1 . 1 135 135 ILE HB H 1 2.203 0 . 1 . . . . . 136 I HB . 51784 1 952 . 1 . 1 135 135 ILE C C 13 178.694 0 . 1 . . . . . 136 I C . 51784 1 953 . 1 . 1 135 135 ILE CA C 13 58.174 0.015 . 1 . . . . . 136 I CA . 51784 1 954 . 1 . 1 135 135 ILE CB C 13 32.008 0 . 1 . . . . . 136 I CB . 51784 1 955 . 1 . 1 136 136 VAL H H 1 8.328 0.002 . 1 . . . . . 137 V H . 51784 1 956 . 1 . 1 136 136 VAL HA H 1 3.619 0 . 1 . . . . . 137 V HA . 51784 1 957 . 1 . 1 136 136 VAL HB H 1 2.343 0 . 1 . . . . . 137 V HB . 51784 1 958 . 1 . 1 136 136 VAL C C 13 176.983 0 . 1 . . . . . 137 V C . 51784 1 959 . 1 . 1 136 136 VAL CA C 13 65.228 0.065 . 1 . . . . . 137 V CA . 51784 1 960 . 1 . 1 136 136 VAL CB C 13 31.271 0 . 1 . . . . . 137 V CB . 51784 1 961 . 1 . 1 136 136 VAL N N 15 116.495 0.045 . 1 . . . . . 137 V N . 51784 1 962 . 1 . 1 137 137 PHE H H 1 8.549 0.002 . 1 . . . . . 138 F H . 51784 1 963 . 1 . 1 137 137 PHE HA H 1 3.844 0 . 1 . . . . . 138 F HA . 51784 1 964 . 1 . 1 137 137 PHE HB2 H 1 3.247 0 . 1 . . . . . 138 F HB . 51784 1 965 . 1 . 1 137 137 PHE HB3 H 1 3.247 0 . 1 . . . . . 138 F HB . 51784 1 966 . 1 . 1 137 137 PHE HD1 H 1 7.271 0 . 1 . . . . . 138 F HD . 51784 1 967 . 1 . 1 137 137 PHE HD2 H 1 7.271 0 . 1 . . . . . 138 F HD . 51784 1 968 . 1 . 1 137 137 PHE C C 13 177.815 0 . 1 . . . . . 138 F C . 51784 1 969 . 1 . 1 137 137 PHE CA C 13 62.429 0.009 . 1 . . . . . 138 F CA . 51784 1 970 . 1 . 1 137 137 PHE CB C 13 38.419 0.008 . 1 . . . . . 138 F CB . 51784 1 971 . 1 . 1 137 137 PHE N N 15 118.271 0.038 . 1 . . . . . 138 F N . 51784 1 972 . 1 . 1 138 138 ASN H H 1 8.609 0.002 . 1 . . . . . 139 N H . 51784 1 973 . 1 . 1 138 138 ASN HA H 1 4.529 0 . 1 . . . . . 139 N HA . 51784 1 974 . 1 . 1 138 138 ASN HB2 H 1 3.058 0 . 2 . . . . . 139 N HB2 . 51784 1 975 . 1 . 1 138 138 ASN HB3 H 1 2.795 0 . 2 . . . . . 139 N HB3 . 51784 1 976 . 1 . 1 138 138 ASN C C 13 176.95 0 . 1 . . . . . 139 N C . 51784 1 977 . 1 . 1 138 138 ASN CA C 13 54.406 0.034 . 1 . . . . . 139 N CA . 51784 1 978 . 1 . 1 138 138 ASN CB C 13 36.514 0 . 1 . . . . . 139 N CB . 51784 1 979 . 1 . 1 138 138 ASN N N 15 114.593 0.022 . 1 . . . . . 139 N N . 51784 1 980 . 1 . 1 139 139 LYS H H 1 7.17 0.001 . 1 . . . . . 140 K H . 51784 1 981 . 1 . 1 139 139 LYS HA H 1 4.166 0 . 1 . . . . . 140 K HA . 51784 1 982 . 1 . 1 139 139 LYS HB2 H 1 1.921 0 . 1 . . . . . 140 K HB . 51784 1 983 . 1 . 1 139 139 LYS HB3 H 1 1.921 0 . 1 . . . . . 140 K HB . 51784 1 984 . 1 . 1 139 139 LYS C C 13 177.138 0 . 1 . . . . . 140 K C . 51784 1 985 . 1 . 1 139 139 LYS CA C 13 56.228 0.027 . 1 . . . . . 140 K CA . 51784 1 986 . 1 . 1 139 139 LYS CB C 13 31.314 0 . 1 . . . . . 140 K CB . 51784 1 987 . 1 . 1 139 139 LYS N N 15 116.607 0.027 . 1 . . . . . 140 K N . 51784 1 988 . 1 . 1 140 140 ILE H H 1 7.263 0.002 . 1 . . . . . 141 I H . 51784 1 989 . 1 . 1 140 140 ILE HA H 1 4.031 0 . 1 . . . . . 141 I HA . 51784 1 990 . 1 . 1 140 140 ILE HB H 1 1.57 0 . 1 . . . . . 141 I HB . 51784 1 991 . 1 . 1 140 140 ILE C C 13 176.62 0 . 1 . . . . . 141 I C . 51784 1 992 . 1 . 1 140 140 ILE CA C 13 60.913 0.017 . 1 . . . . . 141 I CA . 51784 1 993 . 1 . 1 140 140 ILE CB C 13 37.325 0 . 1 . . . . . 141 I CB . 51784 1 994 . 1 . 1 140 140 ILE N N 15 114.511 0.021 . 1 . . . . . 141 I N . 51784 1 995 . 1 . 1 141 141 ASP H H 1 8.355 0.003 . 1 . . . . . 142 D H . 51784 1 996 . 1 . 1 141 141 ASP HA H 1 4.83 0 . 1 . . . . . 142 D HA . 51784 1 997 . 1 . 1 141 141 ASP HB2 H 1 2.049 0 . 1 . . . . . 142 D HB . 51784 1 998 . 1 . 1 141 141 ASP HB3 H 1 2.049 0 . 1 . . . . . 142 D HB . 51784 1 999 . 1 . 1 141 141 ASP C C 13 177.167 0 . 1 . . . . . 142 D C . 51784 1 1000 . 1 . 1 141 141 ASP CA C 13 51.398 0.016 . 1 . . . . . 142 D CA . 51784 1 1001 . 1 . 1 141 141 ASP CB C 13 38.128 0 . 1 . . . . . 142 D CB . 51784 1 1002 . 1 . 1 141 141 ASP N N 15 121.286 0.047 . 1 . . . . . 142 D N . 51784 1 1003 . 1 . 1 142 142 VAL H H 1 7.839 0.001 . 1 . . . . . 143 V H . 51784 1 1004 . 1 . 1 142 142 VAL HA H 1 3.863 0 . 1 . . . . . 143 V HA . 51784 1 1005 . 1 . 1 142 142 VAL HB H 1 2.111 0 . 1 . . . . . 143 V HB . 51784 1 1006 . 1 . 1 142 142 VAL C C 13 177.502 0 . 1 . . . . . 143 V C . 51784 1 1007 . 1 . 1 142 142 VAL CA C 13 63.337 0.007 . 1 . . . . . 143 V CA . 51784 1 1008 . 1 . 1 142 142 VAL CB C 13 30.631 0 . 1 . . . . . 143 V CB . 51784 1 1009 . 1 . 1 142 142 VAL N N 15 121.649 0.017 . 1 . . . . . 143 V N . 51784 1 1010 . 1 . 1 143 143 ASN H H 1 8.764 0.002 . 1 . . . . . 144 N H . 51784 1 1011 . 1 . 1 143 143 ASN HA H 1 4.786 0 . 1 . . . . . 144 N HA . 51784 1 1012 . 1 . 1 143 143 ASN HB2 H 1 2.891 0 . 1 . . . . . 144 N HB . 51784 1 1013 . 1 . 1 143 143 ASN HB3 H 1 2.891 0 . 1 . . . . . 144 N HB . 51784 1 1014 . 1 . 1 143 143 ASN C C 13 176.224 0 . 1 . . . . . 144 N C . 51784 1 1015 . 1 . 1 143 143 ASN CA C 13 52.291 0.08 . 1 . . . . . 144 N CA . 51784 1 1016 . 1 . 1 143 143 ASN CB C 13 37.621 0 . 1 . . . . . 144 N CB . 51784 1 1017 . 1 . 1 143 143 ASN N N 15 117.097 0.017 . 1 . . . . . 144 N N . 51784 1 1018 . 1 . 1 144 144 GLY H H 1 7.822 0.002 . 1 . . . . . 145 G H . 51784 1 1019 . 1 . 1 144 144 GLY HA2 H 1 3.903 0 . 2 . . . . . 145 G HA2 . 51784 1 1020 . 1 . 1 144 144 GLY HA3 H 1 3.805 0 . 2 . . . . . 145 G HA3 . 51784 1 1021 . 1 . 1 144 144 GLY C C 13 175.62 0 . 1 . . . . . 145 G C . 51784 1 1022 . 1 . 1 144 144 GLY CA C 13 45.903 0.051 . 1 . . . . . 145 G CA . 51784 1 1023 . 1 . 1 144 144 GLY N N 15 109.794 0.044 . 1 . . . . . 145 G N . 51784 1 1024 . 1 . 1 145 145 ASP H H 1 9.308 0.006 . 1 . . . . . 146 D H . 51784 1 1025 . 1 . 1 145 145 ASP HA H 1 4.604 0 . 1 . . . . . 146 D HA . 51784 1 1026 . 1 . 1 145 145 ASP HB2 H 1 2.819 0 . 1 . . . . . 146 D HB . 51784 1 1027 . 1 . 1 145 145 ASP HB3 H 1 2.819 0 . 1 . . . . . 146 D HB . 51784 1 1028 . 1 . 1 145 145 ASP C C 13 178.643 0 . 1 . . . . . 146 D C . 51784 1 1029 . 1 . 1 145 145 ASP CA C 13 55.032 0.037 . 1 . . . . . 146 D CA . 51784 1 1030 . 1 . 1 145 145 ASP CB C 13 40.986 0 . 1 . . . . . 146 D CB . 51784 1 1031 . 1 . 1 145 145 ASP N N 15 122.084 0.027 . 1 . . . . . 146 D N . 51784 1 1032 . 1 . 1 146 146 GLY H H 1 10.614 0.002 . 1 . . . . . 147 G H . 51784 1 1033 . 1 . 1 146 146 GLY HA2 H 1 4.246 0 . 2 . . . . . 147 G HA2 . 51784 1 1034 . 1 . 1 146 146 GLY HA3 H 1 3.653 0 . 2 . . . . . 147 G HA3 . 51784 1 1035 . 1 . 1 146 146 GLY C C 13 173.091 0 . 1 . . . . . 147 G C . 51784 1 1036 . 1 . 1 146 146 GLY CA C 13 44.744 0.041 . 1 . . . . . 147 G CA . 51784 1 1037 . 1 . 1 146 146 GLY N N 15 111.781 0.057 . 1 . . . . . 147 G N . 51784 1 1038 . 1 . 1 147 147 GLU H H 1 7.43 0.002 . 1 . . . . . 148 E H . 51784 1 1039 . 1 . 1 147 147 GLU HA H 1 5.135 0 . 1 . . . . . 148 E HA . 51784 1 1040 . 1 . 1 147 147 GLU HB2 H 1 1.987 0 . 2 . . . . . 148 E HB2 . 51784 1 1041 . 1 . 1 147 147 GLU HB3 H 1 1.839 0 . 2 . . . . . 148 E HB3 . 51784 1 1042 . 1 . 1 147 147 GLU C C 13 174.337 0 . 1 . . . . . 148 E C . 51784 1 1043 . 1 . 1 147 147 GLU CA C 13 53.751 0.007 . 1 . . . . . 148 E CA . 51784 1 1044 . 1 . 1 147 147 GLU CB C 13 30.942 0 . 1 . . . . . 148 E CB . 51784 1 1045 . 1 . 1 147 147 GLU N N 15 117.559 0.022 . 1 . . . . . 148 E N . 51784 1 1046 . 1 . 1 148 148 LEU H H 1 8.716 0.005 . 1 . . . . . 149 L H . 51784 1 1047 . 1 . 1 148 148 LEU HA H 1 4.854 0 . 1 . . . . . 149 L HA . 51784 1 1048 . 1 . 1 148 148 LEU HB2 H 1 1.615 0 . 2 . . . . . 149 L HB2 . 51784 1 1049 . 1 . 1 148 148 LEU HB3 H 1 1.427 0 . 2 . . . . . 149 L HB3 . 51784 1 1050 . 1 . 1 148 148 LEU C C 13 175.787 0 . 1 . . . . . 149 L C . 51784 1 1051 . 1 . 1 148 148 LEU CA C 13 52.21 0.035 . 1 . . . . . 149 L CA . 51784 1 1052 . 1 . 1 148 148 LEU CB C 13 45.825 0 . 1 . . . . . 149 L CB . 51784 1 1053 . 1 . 1 148 148 LEU N N 15 122.208 0.043 . 1 . . . . . 149 L N . 51784 1 1054 . 1 . 1 149 149 SER H H 1 9.083 0.003 . 1 . . . . . 150 S H . 51784 1 1055 . 1 . 1 149 149 SER HB2 H 1 4.32 0 . 2 . . . . . 150 S HB2 . 51784 1 1056 . 1 . 1 149 149 SER HB3 H 1 4.025 0 . 2 . . . . . 150 S HB3 . 51784 1 1057 . 1 . 1 149 149 SER C C 13 175.039 0 . 1 . . . . . 150 S C . 51784 1 1058 . 1 . 1 149 149 SER CA C 13 56.433 0.235 . 1 . . . . . 150 S CA . 51784 1 1059 . 1 . 1 149 149 SER CB C 13 63.261 0 . 1 . . . . . 150 S CB . 51784 1 1060 . 1 . 1 149 149 SER N N 15 118.189 0.032 . 1 . . . . . 150 S N . 51784 1 1061 . 1 . 1 150 150 LEU H H 1 8.745 0.006 . 1 . . . . . 151 L H . 51784 1 1062 . 1 . 1 150 150 LEU C C 13 178.868 0 . 1 . . . . . 151 L C . 51784 1 1063 . 1 . 1 150 150 LEU CA C 13 57.669 0.062 . 1 . . . . . 151 L CA . 51784 1 1064 . 1 . 1 150 150 LEU CB C 13 40.252 0 . 1 . . . . . 151 L CB . 51784 1 1065 . 1 . 1 150 150 LEU N N 15 124.449 0.112 . 1 . . . . . 151 L N . 51784 1 1066 . 1 . 1 151 151 GLU H H 1 8.523 0.001 . 1 . . . . . 152 E H . 51784 1 1067 . 1 . 1 151 151 GLU HA H 1 4.026 0 . 1 . . . . . 152 E HA . 51784 1 1068 . 1 . 1 151 151 GLU HB2 H 1 2.017 0 . 1 . . . . . 152 E HB . 51784 1 1069 . 1 . 1 151 151 GLU HB3 H 1 2.017 0 . 1 . . . . . 152 E HB . 51784 1 1070 . 1 . 1 151 151 GLU C C 13 179.422 0 . 1 . . . . . 152 E C . 51784 1 1071 . 1 . 1 151 151 GLU CA C 13 58.469 0.006 . 1 . . . . . 152 E CA . 51784 1 1072 . 1 . 1 151 151 GLU CB C 13 27.419 0 . 1 . . . . . 152 E CB . 51784 1 1073 . 1 . 1 151 151 GLU N N 15 115.778 0.056 . 1 . . . . . 152 E N . 51784 1 1074 . 1 . 1 152 152 GLU H H 1 7.799 0.002 . 1 . . . . . 153 E H . 51784 1 1075 . 1 . 1 152 152 GLU HA H 1 4.077 0 . 1 . . . . . 153 E HA . 51784 1 1076 . 1 . 1 152 152 GLU HB2 H 1 2.235 0 . 2 . . . . . 153 E HB2 . 51784 1 1077 . 1 . 1 152 152 GLU HB3 H 1 2.004 0 . 2 . . . . . 153 E HB3 . 51784 1 1078 . 1 . 1 152 152 GLU C C 13 179.884 0 . 1 . . . . . 153 E C . 51784 1 1079 . 1 . 1 152 152 GLU CA C 13 58.013 0.015 . 1 . . . . . 153 E CA . 51784 1 1080 . 1 . 1 152 152 GLU CB C 13 28.55 0 . 1 . . . . . 153 E CB . 51784 1 1081 . 1 . 1 152 152 GLU N N 15 120.208 0.028 . 1 . . . . . 153 E N . 51784 1 1082 . 1 . 1 153 153 PHE H H 1 8.563 0.003 . 1 . . . . . 154 F H . 51784 1 1083 . 1 . 1 153 153 PHE HA H 1 3.976 0 . 1 . . . . . 154 F HA . 51784 1 1084 . 1 . 1 153 153 PHE HB2 H 1 3.297 0 . 2 . . . . . 154 F HB2 . 51784 1 1085 . 1 . 1 153 153 PHE HB3 H 1 2.85 0 . 2 . . . . . 154 F HB3 . 51784 1 1086 . 1 . 1 153 153 PHE HD1 H 1 6.988 0 . 1 . . . . . 154 F HD . 51784 1 1087 . 1 . 1 153 153 PHE HD2 H 1 6.988 0 . 1 . . . . . 154 F HD . 51784 1 1088 . 1 . 1 153 153 PHE C C 13 176.396 0 . 1 . . . . . 154 F C . 51784 1 1089 . 1 . 1 153 153 PHE CA C 13 60.56 0.01 . 1 . . . . . 154 F CA . 51784 1 1090 . 1 . 1 153 153 PHE CB C 13 38.121 0 . 1 . . . . . 154 F CB . 51784 1 1091 . 1 . 1 153 153 PHE N N 15 122.14 0.032 . 1 . . . . . 154 F N . 51784 1 1092 . 1 . 1 154 154 MET H H 1 8.658 0.001 . 1 . . . . . 155 M H . 51784 1 1093 . 1 . 1 154 154 MET HA H 1 4.141 0 . 1 . . . . . 155 M HA . 51784 1 1094 . 1 . 1 154 154 MET HB2 H 1 2.294 0 . 2 . . . . . 155 M HB2 . 51784 1 1095 . 1 . 1 154 154 MET HB3 H 1 2.062 0 . 2 . . . . . 155 M HB3 . 51784 1 1096 . 1 . 1 154 154 MET C C 13 179.723 0 . 1 . . . . . 155 M C . 51784 1 1097 . 1 . 1 154 154 MET CA C 13 55.894 0.016 . 1 . . . . . 155 M CA . 51784 1 1098 . 1 . 1 154 154 MET CB C 13 29.461 0 . 1 . . . . . 155 M CB . 51784 1 1099 . 1 . 1 154 154 MET N N 15 116.28 0.041 . 1 . . . . . 155 M N . 51784 1 1100 . 1 . 1 155 155 GLU H H 1 8.206 0.004 . 1 . . . . . 156 E H . 51784 1 1101 . 1 . 1 155 155 GLU HA H 1 4.01 0 . 1 . . . . . 156 E HA . 51784 1 1102 . 1 . 1 155 155 GLU HB3 H 1 2.048 0 . 2 . . . . . 156 E HB3 . 51784 1 1103 . 1 . 1 155 155 GLU C C 13 179.407 0 . 1 . . . . . 156 E C . 51784 1 1104 . 1 . 1 155 155 GLU CA C 13 57.863 0.024 . 1 . . . . . 156 E CA . 51784 1 1105 . 1 . 1 155 155 GLU CB C 13 27.955 0 . 1 . . . . . 156 E CB . 51784 1 1106 . 1 . 1 155 155 GLU N N 15 120.174 0.041 . 1 . . . . . 156 E N . 51784 1 1107 . 1 . 1 156 156 GLY H H 1 7.985 0.002 . 1 . . . . . 157 G H . 51784 1 1108 . 1 . 1 156 156 GLY HA2 H 1 3.887 0 . 2 . . . . . 157 G HA2 . 51784 1 1109 . 1 . 1 156 156 GLY HA3 H 1 3.558 0 . 2 . . . . . 157 G HA3 . 51784 1 1110 . 1 . 1 156 156 GLY C C 13 176.494 0 . 1 . . . . . 157 G C . 51784 1 1111 . 1 . 1 156 156 GLY CA C 13 45.968 0.046 . 1 . . . . . 157 G CA . 51784 1 1112 . 1 . 1 156 156 GLY N N 15 107.718 0.049 . 1 . . . . . 157 G N . 51784 1 1113 . 1 . 1 157 157 ILE H H 1 7.859 0.002 . 1 . . . . . 158 I H . 51784 1 1114 . 1 . 1 157 157 ILE HA H 1 3.728 0 . 1 . . . . . 158 I HA . 51784 1 1115 . 1 . 1 157 157 ILE HB H 1 1.745 0 . 1 . . . . . 158 I HB . 51784 1 1116 . 1 . 1 157 157 ILE C C 13 177.087 0 . 1 . . . . . 158 I C . 51784 1 1117 . 1 . 1 157 157 ILE CA C 13 62.937 0.015 . 1 . . . . . 158 I CA . 51784 1 1118 . 1 . 1 157 157 ILE CB C 13 36.232 0 . 1 . . . . . 158 I CB . 51784 1 1119 . 1 . 1 157 157 ILE N N 15 117.394 0.028 . 1 . . . . . 158 I N . 51784 1 1120 . 1 . 1 158 158 SER H H 1 7.442 0.002 . 1 . . . . . 159 S H . 51784 1 1121 . 1 . 1 158 158 SER HA H 1 4.399 0.269 . 1 . . . . . 159 S HA . 51784 1 1122 . 1 . 1 158 158 SER HB2 H 1 3.907 0 . 1 . . . . . 159 S HB . 51784 1 1123 . 1 . 1 158 158 SER HB3 H 1 3.907 0 . 1 . . . . . 159 S HB . 51784 1 1124 . 1 . 1 158 158 SER C C 13 175.113 0 . 1 . . . . . 159 S C . 51784 1 1125 . 1 . 1 158 158 SER CA C 13 59.408 0.02 . 1 . . . . . 159 S CA . 51784 1 1126 . 1 . 1 158 158 SER CB C 13 62.134 0 . 1 . . . . . 159 S CB . 51784 1 1127 . 1 . 1 158 158 SER N N 15 113.501 0.027 . 1 . . . . . 159 S N . 51784 1 1128 . 1 . 1 159 159 ALA H H 1 7.318 0.002 . 1 . . . . . 160 A H . 51784 1 1129 . 1 . 1 159 159 ALA HA H 1 4.313 0 . 1 . . . . . 160 A HA . 51784 1 1130 . 1 . 1 159 159 ALA HB1 H 1 1.475 0 . 1 . . . . . 160 A HB . 51784 1 1131 . 1 . 1 159 159 ALA HB2 H 1 1.475 0 . 1 . . . . . 160 A HB . 51784 1 1132 . 1 . 1 159 159 ALA HB3 H 1 1.475 0 . 1 . . . . . 160 A HB . 51784 1 1133 . 1 . 1 159 159 ALA C C 13 176.443 0 . 1 . . . . . 160 A C . 51784 1 1134 . 1 . 1 159 159 ALA CA C 13 51.358 0.037 . 1 . . . . . 160 A CA . 51784 1 1135 . 1 . 1 159 159 ALA CB C 13 18.117 0 . 1 . . . . . 160 A CB . 51784 1 1136 . 1 . 1 159 159 ALA N N 15 120.745 0.035 . 1 . . . . . 160 A N . 51784 1 1137 . 1 . 1 160 160 ASP H H 1 7.19 0.001 . 1 . . . . . 161 D H . 51784 1 1138 . 1 . 1 160 160 ASP HA H 1 4.876 0 . 1 . . . . . 161 D HA . 51784 1 1139 . 1 . 1 160 160 ASP HB2 H 1 2.923 0 . 2 . . . . . 161 D HB2 . 51784 1 1140 . 1 . 1 160 160 ASP HB3 H 1 2.298 0 . 2 . . . . . 161 D HB3 . 51784 1 1141 . 1 . 1 160 160 ASP C C 13 175.029 0 . 1 . . . . . 161 D C . 51784 1 1142 . 1 . 1 160 160 ASP CA C 13 51.881 0.023 . 1 . . . . . 161 D CA . 51784 1 1143 . 1 . 1 160 160 ASP CB C 13 41.906 0 . 1 . . . . . 161 D CB . 51784 1 1144 . 1 . 1 160 160 ASP N N 15 118.85 0.028 . 1 . . . . . 161 D N . 51784 1 1145 . 1 . 1 161 161 GLU H H 1 8.936 0.002 . 1 . . . . . 162 E H . 51784 1 1146 . 1 . 1 161 161 GLU HA H 1 4.089 0 . 1 . . . . . 162 E HA . 51784 1 1147 . 1 . 1 161 161 GLU HB2 H 1 2.088 0 . 1 . . . . . 162 E HB . 51784 1 1148 . 1 . 1 161 161 GLU HB3 H 1 2.088 0 . 1 . . . . . 162 E HB . 51784 1 1149 . 1 . 1 161 161 GLU C C 13 178.532 0 . 1 . . . . . 162 E C . 51784 1 1150 . 1 . 1 161 161 GLU CA C 13 58.372 0.015 . 1 . . . . . 162 E CA . 51784 1 1151 . 1 . 1 161 161 GLU CB C 13 28.51 0 . 1 . . . . . 162 E CB . 51784 1 1152 . 1 . 1 161 161 GLU N N 15 127.1 0.032 . 1 . . . . . 162 E N . 51784 1 1153 . 1 . 1 162 162 LYS H H 1 8.171 0.002 . 1 . . . . . 163 K H . 51784 1 1154 . 1 . 1 162 162 LYS HA H 1 4.207 0 . 1 . . . . . 163 K HA . 51784 1 1155 . 1 . 1 162 162 LYS HB2 H 1 1.971 0 . 1 . . . . . 163 K HB . 51784 1 1156 . 1 . 1 162 162 LYS HB3 H 1 1.971 0 . 1 . . . . . 163 K HB . 51784 1 1157 . 1 . 1 162 162 LYS C C 13 179.862 0 . 1 . . . . . 163 K C . 51784 1 1158 . 1 . 1 162 162 LYS CA C 13 57.621 0.037 . 1 . . . . . 163 K CA . 51784 1 1159 . 1 . 1 162 162 LYS CB C 13 30.308 0 . 1 . . . . . 163 K CB . 51784 1 1160 . 1 . 1 162 162 LYS N N 15 120.041 0.023 . 1 . . . . . 163 K N . 51784 1 1161 . 1 . 1 163 163 ILE H H 1 8.534 0.003 . 1 . . . . . 164 I H . 51784 1 1162 . 1 . 1 163 163 ILE HA H 1 3.771 0.003 . 1 . . . . . 164 I HA . 51784 1 1163 . 1 . 1 163 163 ILE HB H 1 1.677 0 . 1 . . . . . 164 I HB . 51784 1 1164 . 1 . 1 163 163 ILE C C 13 178.256 0 . 1 . . . . . 164 I C . 51784 1 1165 . 1 . 1 163 163 ILE CA C 13 63.633 0.005 . 1 . . . . . 164 I CA . 51784 1 1166 . 1 . 1 163 163 ILE CB C 13 35.879 0 . 1 . . . . . 164 I CB . 51784 1 1167 . 1 . 1 163 163 ILE N N 15 121.233 0.043 . 1 . . . . . 164 I N . 51784 1 1168 . 1 . 1 164 164 SER H H 1 8.521 0.002 . 1 . . . . . 165 S H . 51784 1 1169 . 1 . 1 164 164 SER HA H 1 4.137 0 . 1 . . . . . 165 S HA . 51784 1 1170 . 1 . 1 164 164 SER HB2 H 1 3.975 0 . 1 . . . . . 165 S HB . 51784 1 1171 . 1 . 1 164 164 SER HB3 H 1 3.975 0 . 1 . . . . . 165 S HB . 51784 1 1172 . 1 . 1 164 164 SER C C 13 177.706 0 . 1 . . . . . 165 S C . 51784 1 1173 . 1 . 1 164 164 SER CA C 13 62.712 0.03 . 1 . . . . . 165 S CA . 51784 1 1174 . 1 . 1 164 164 SER CB C 13 61.617 0 . 1 . . . . . 165 S CB . 51784 1 1175 . 1 . 1 164 164 SER N N 15 115.523 0.086 . 1 . . . . . 165 S N . 51784 1 1176 . 1 . 1 165 165 GLU H H 1 8.301 0.003 . 1 . . . . . 166 E H . 51784 1 1177 . 1 . 1 165 165 GLU HA H 1 4.138 0 . 1 . . . . . 166 E HA . 51784 1 1178 . 1 . 1 165 165 GLU HB2 H 1 2.222 0 . 1 . . . . . 166 E HB . 51784 1 1179 . 1 . 1 165 165 GLU HB3 H 1 2.222 0 . 1 . . . . . 166 E HB . 51784 1 1180 . 1 . 1 165 165 GLU C C 13 178.673 0 . 1 . . . . . 166 E C . 51784 1 1181 . 1 . 1 165 165 GLU CA C 13 58.696 0.04 . 1 . . . . . 166 E CA . 51784 1 1182 . 1 . 1 165 165 GLU CB C 13 28.391 0 . 1 . . . . . 166 E CB . 51784 1 1183 . 1 . 1 165 165 GLU N N 15 124.291 0.053 . 1 . . . . . 166 E N . 51784 1 1184 . 1 . 1 166 166 MET H H 1 8.109 0.001 . 1 . . . . . 167 M H . 51784 1 1185 . 1 . 1 166 166 MET HA H 1 4.21 0 . 1 . . . . . 167 M HA . 51784 1 1186 . 1 . 1 166 166 MET HB2 H 1 2.21 0 . 2 . . . . . 167 M HB2 . 51784 1 1187 . 1 . 1 166 166 MET HB3 H 1 2.052 0 . 2 . . . . . 167 M HB3 . 51784 1 1188 . 1 . 1 166 166 MET C C 13 180.181 0 . 1 . . . . . 167 M C . 51784 1 1189 . 1 . 1 166 166 MET CA C 13 57.914 0.011 . 1 . . . . . 167 M CA . 51784 1 1190 . 1 . 1 166 166 MET CB C 13 31.717 0 . 1 . . . . . 167 M CB . 51784 1 1191 . 1 . 1 166 166 MET N N 15 119.603 0.019 . 1 . . . . . 167 M N . 51784 1 1192 . 1 . 1 167 167 LEU H H 1 8.762 0.002 . 1 . . . . . 168 L H . 51784 1 1193 . 1 . 1 167 167 LEU HA H 1 4.063 0 . 1 . . . . . 168 L HA . 51784 1 1194 . 1 . 1 167 167 LEU HB2 H 1 2.054 0 . 1 . . . . . 168 L HB . 51784 1 1195 . 1 . 1 167 167 LEU HB3 H 1 2.054 0 . 1 . . . . . 168 L HB . 51784 1 1196 . 1 . 1 167 167 LEU C C 13 177.841 0 . 1 . . . . . 168 L C . 51784 1 1197 . 1 . 1 167 167 LEU CA C 13 56.663 0.006 . 1 . . . . . 168 L CA . 51784 1 1198 . 1 . 1 167 167 LEU CB C 13 40.748 0 . 1 . . . . . 168 L CB . 51784 1 1199 . 1 . 1 167 167 LEU N N 15 120.123 0.02 . 1 . . . . . 168 L N . 51784 1 1200 . 1 . 1 168 168 THR H H 1 8.368 0.002 . 1 . . . . . 169 T H . 51784 1 1201 . 1 . 1 168 168 THR C C 13 176.65 0 . 1 . . . . . 169 T C . 51784 1 1202 . 1 . 1 168 168 THR CA C 13 66.295 0.008 . 1 . . . . . 169 T CA . 51784 1 1203 . 1 . 1 168 168 THR N N 15 117.54 0.023 . 1 . . . . . 169 T N . 51784 1 1204 . 1 . 1 169 169 GLN H H 1 7.638 0.003 . 1 . . . . . 170 Q H . 51784 1 1205 . 1 . 1 169 169 GLN HA H 1 4.249 0 . 1 . . . . . 170 Q HA . 51784 1 1206 . 1 . 1 169 169 GLN HB2 H 1 2.173 0 . 1 . . . . . 170 Q HB . 51784 1 1207 . 1 . 1 169 169 GLN HB3 H 1 2.173 0 . 1 . . . . . 170 Q HB . 51784 1 1208 . 1 . 1 169 169 GLN C C 13 179.076 0 . 1 . . . . . 170 Q C . 51784 1 1209 . 1 . 1 169 169 GLN CA C 13 57.511 0.053 . 1 . . . . . 170 Q CA . 51784 1 1210 . 1 . 1 169 169 GLN CB C 13 27.239 0 . 1 . . . . . 170 Q CB . 51784 1 1211 . 1 . 1 169 169 GLN N N 15 118.053 0.033 . 1 . . . . . 170 Q N . 51784 1 1212 . 1 . 1 170 170 SER H H 1 8.149 0.001 . 1 . . . . . 171 S H . 51784 1 1213 . 1 . 1 170 170 SER HA H 1 4.183 0 . 1 . . . . . 171 S HA . 51784 1 1214 . 1 . 1 170 170 SER HB2 H 1 3.84 0 . 2 . . . . . 171 S HB2 . 51784 1 1215 . 1 . 1 170 170 SER HB3 H 1 3.712 0 . 2 . . . . . 171 S HB3 . 51784 1 1216 . 1 . 1 170 170 SER C C 13 174.338 0 . 1 . . . . . 171 S C . 51784 1 1217 . 1 . 1 170 170 SER CA C 13 61.213 0.113 . 1 . . . . . 171 S CA . 51784 1 1218 . 1 . 1 170 170 SER CB C 13 62.216 0 . 1 . . . . . 171 S CB . 51784 1 1219 . 1 . 1 170 170 SER N N 15 115.164 0.034 . 1 . . . . . 171 S N . 51784 1 1220 . 1 . 1 171 171 LEU H H 1 7.68 0.003 . 1 . . . . . 172 L H . 51784 1 1221 . 1 . 1 171 171 LEU HA H 1 4.435 0 . 1 . . . . . 172 L HA . 51784 1 1222 . 1 . 1 171 171 LEU HB2 H 1 1.859 0 . 1 . . . . . 172 L HB . 51784 1 1223 . 1 . 1 171 171 LEU HB3 H 1 1.859 0 . 1 . . . . . 172 L HB . 51784 1 1224 . 1 . 1 171 171 LEU C C 13 176.725 0 . 1 . . . . . 172 L C . 51784 1 1225 . 1 . 1 171 171 LEU CA C 13 52.883 0.024 . 1 . . . . . 172 L CA . 51784 1 1226 . 1 . 1 171 171 LEU CB C 13 39.428 0 . 1 . . . . . 172 L CB . 51784 1 1227 . 1 . 1 171 171 LEU N N 15 114.187 0.035 . 1 . . . . . 172 L N . 51784 1 1228 . 1 . 1 172 172 ASP H H 1 7.255 0.003 . 1 . . . . . 173 D H . 51784 1 1229 . 1 . 1 172 172 ASP HA H 1 4.622 0 . 1 . . . . . 173 D HA . 51784 1 1230 . 1 . 1 172 172 ASP HB2 H 1 3.135 0 . 2 . . . . . 173 D HB2 . 51784 1 1231 . 1 . 1 172 172 ASP HB3 H 1 2.851 0 . 2 . . . . . 173 D HB3 . 51784 1 1232 . 1 . 1 172 172 ASP C C 13 176.357 0 . 1 . . . . . 173 D C . 51784 1 1233 . 1 . 1 172 172 ASP CA C 13 52.959 0.037 . 1 . . . . . 173 D CA . 51784 1 1234 . 1 . 1 172 172 ASP CB C 13 38.583 0 . 1 . . . . . 173 D CB . 51784 1 1235 . 1 . 1 172 172 ASP N N 15 121.216 0.038 . 1 . . . . . 173 D N . 51784 1 1236 . 1 . 1 173 173 LEU H H 1 8.675 0.003 . 1 . . . . . 174 L H . 51784 1 1237 . 1 . 1 173 173 LEU C C 13 178.472 0 . 1 . . . . . 174 L C . 51784 1 1238 . 1 . 1 173 173 LEU CA C 13 54.109 0.067 . 1 . . . . . 174 L CA . 51784 1 1239 . 1 . 1 173 173 LEU N N 15 126.277 0.058 . 1 . . . . . 174 L N . 51784 1 1240 . 1 . 1 174 174 THR H H 1 8.359 0.003 . 1 . . . . . 175 T H . 51784 1 1241 . 1 . 1 174 174 THR HA H 1 4.465 0 . 1 . . . . . 175 T HA . 51784 1 1242 . 1 . 1 174 174 THR HB H 1 3.905 0 . 1 . . . . . 175 T HB . 51784 1 1243 . 1 . 1 174 174 THR C C 13 173.89 0 . 1 . . . . . 175 T C . 51784 1 1244 . 1 . 1 174 174 THR CA C 13 60.316 0.099 . 1 . . . . . 175 T CA . 51784 1 1245 . 1 . 1 174 174 THR CB C 13 67.943 0 . 1 . . . . . 175 T CB . 51784 1 1246 . 1 . 1 174 174 THR N N 15 109.765 0.072 . 1 . . . . . 175 T N . 51784 1 1247 . 1 . 1 175 175 ARG H H 1 7.55 0.006 . 1 . . . . . 176 R H . 51784 1 1248 . 1 . 1 175 175 ARG HA H 1 4.211 0 . 1 . . . . . 176 R HA . 51784 1 1249 . 1 . 1 175 175 ARG HB2 H 1 1.849 0 . 1 . . . . . 176 R HB . 51784 1 1250 . 1 . 1 175 175 ARG HB3 H 1 1.849 0 . 1 . . . . . 176 R HB . 51784 1 1251 . 1 . 1 175 175 ARG C C 13 176.369 0 . 1 . . . . . 176 R C . 51784 1 1252 . 1 . 1 175 175 ARG CA C 13 55.927 0.014 . 1 . . . . . 176 R CA . 51784 1 1253 . 1 . 1 175 175 ARG CB C 13 29.316 0 . 1 . . . . . 176 R CB . 51784 1 1254 . 1 . 1 175 175 ARG N N 15 122.196 0.04 . 1 . . . . . 176 R N . 51784 1 1255 . 1 . 1 176 176 ILE H H 1 8.431 0.002 . 1 . . . . . 177 I H . 51784 1 1256 . 1 . 1 176 176 ILE HA H 1 4.33 0 . 1 . . . . . 177 I HA . 51784 1 1257 . 1 . 1 176 176 ILE HB H 1 1.902 0 . 1 . . . . . 177 I HB . 51784 1 1258 . 1 . 1 176 176 ILE C C 13 176.39 0 . 1 . . . . . 177 I C . 51784 1 1259 . 1 . 1 176 176 ILE CA C 13 59.483 0.033 . 1 . . . . . 177 I CA . 51784 1 1260 . 1 . 1 176 176 ILE CB C 13 37.247 0 . 1 . . . . . 177 I CB . 51784 1 1261 . 1 . 1 176 176 ILE N N 15 123.471 0.029 . 1 . . . . . 177 I N . 51784 1 1262 . 1 . 1 177 177 VAL H H 1 8.456 0.001 . 1 . . . . . 178 V H . 51784 1 1263 . 1 . 1 177 177 VAL HA H 1 4.298 0 . 1 . . . . . 178 V HA . 51784 1 1264 . 1 . 1 177 177 VAL HB H 1 2.119 0 . 1 . . . . . 178 V HB . 51784 1 1265 . 1 . 1 177 177 VAL C C 13 175.845 0 . 1 . . . . . 178 V C . 51784 1 1266 . 1 . 1 177 177 VAL CA C 13 60.725 0.033 . 1 . . . . . 178 V CA . 51784 1 1267 . 1 . 1 177 177 VAL CB C 13 31.725 0 . 1 . . . . . 178 V CB . 51784 1 1268 . 1 . 1 177 177 VAL N N 15 125.441 0.015 . 1 . . . . . 178 V N . 51784 1 1269 . 1 . 1 178 178 SER H H 1 8.337 0.002 . 1 . . . . . 179 S H . 51784 1 1270 . 1 . 1 178 178 SER HA H 1 4.49 0 . 1 . . . . . 179 S HA . 51784 1 1271 . 1 . 1 178 178 SER HB2 H 1 4.079 0 . 2 . . . . . 179 S HB2 . 51784 1 1272 . 1 . 1 178 178 SER HB3 H 1 3.837 0 . 2 . . . . . 179 S HB3 . 51784 1 1273 . 1 . 1 178 178 SER C C 13 174.067 0 . 1 . . . . . 179 S C . 51784 1 1274 . 1 . 1 178 178 SER CA C 13 56.942 0.052 . 1 . . . . . 179 S CA . 51784 1 1275 . 1 . 1 178 178 SER CB C 13 62.874 0 . 1 . . . . . 179 S CB . 51784 1 1276 . 1 . 1 178 178 SER N N 15 118.918 0.025 . 1 . . . . . 179 S N . 51784 1 1277 . 1 . 1 179 179 ASN H H 1 8.458 0.001 . 1 . . . . . 180 N H . 51784 1 1278 . 1 . 1 179 179 ASN HA H 1 4.719 0 . 1 . . . . . 180 N HA . 51784 1 1279 . 1 . 1 179 179 ASN HB2 H 1 2.777 0 . 1 . . . . . 180 N HB . 51784 1 1280 . 1 . 1 179 179 ASN HB3 H 1 2.777 0 . 1 . . . . . 180 N HB . 51784 1 1281 . 1 . 1 179 179 ASN C C 13 175.027 0 . 1 . . . . . 180 N C . 51784 1 1282 . 1 . 1 179 179 ASN CA C 13 52.099 0.022 . 1 . . . . . 180 N CA . 51784 1 1283 . 1 . 1 179 179 ASN CB C 13 37.579 0 . 1 . . . . . 180 N CB . 51784 1 1284 . 1 . 1 179 179 ASN N N 15 121.036 0.027 . 1 . . . . . 180 N N . 51784 1 1285 . 1 . 1 180 180 ILE H H 1 7.865 0.001 . 1 . . . . . 181 I H . 51784 1 1286 . 1 . 1 180 180 ILE HA H 1 4.074 0 . 1 . . . . . 181 I HA . 51784 1 1287 . 1 . 1 180 180 ILE HB H 1 1.724 0 . 1 . . . . . 181 I HB . 51784 1 1288 . 1 . 1 180 180 ILE C C 13 175.753 0 . 1 . . . . . 181 I C . 51784 1 1289 . 1 . 1 180 180 ILE CA C 13 60.426 0.002 . 1 . . . . . 181 I CA . 51784 1 1290 . 1 . 1 180 180 ILE CB C 13 37.352 0 . 1 . . . . . 181 I CB . 51784 1 1291 . 1 . 1 180 180 ILE N N 15 119.517 0.007 . 1 . . . . . 181 I N . 51784 1 1292 . 1 . 1 181 181 TYR H H 1 8.1 0.001 . 1 . . . . . 182 Y H . 51784 1 1293 . 1 . 1 181 181 TYR HA H 1 4.596 0 . 1 . . . . . 182 Y HA . 51784 1 1294 . 1 . 1 181 181 TYR HB2 H 1 3.091 0 . 2 . . . . . 182 Y HB2 . 51784 1 1295 . 1 . 1 181 181 TYR HB3 H 1 2.888 0 . 2 . . . . . 182 Y HB3 . 51784 1 1296 . 1 . 1 181 181 TYR C C 13 175.398 0 . 1 . . . . . 182 Y C . 51784 1 1297 . 1 . 1 181 181 TYR CA C 13 56.479 0.01 . 1 . . . . . 182 Y CA . 51784 1 1298 . 1 . 1 181 181 TYR CB C 13 37.409 0 . 1 . . . . . 182 Y CB . 51784 1 1299 . 1 . 1 181 181 TYR N N 15 123.085 0.012 . 1 . . . . . 182 Y N . 51784 1 1300 . 1 . 1 182 182 ASN H H 1 8.18 0.002 . 1 . . . . . 183 N H . 51784 1 1301 . 1 . 1 182 182 ASN HA H 1 4.667 0 . 1 . . . . . 183 N HA . 51784 1 1302 . 1 . 1 182 182 ASN HB2 H 1 2.783 0 . 1 . . . . . 183 N HB . 51784 1 1303 . 1 . 1 182 182 ASN HB3 H 1 2.783 0 . 1 . . . . . 183 N HB . 51784 1 1304 . 1 . 1 182 182 ASN C C 13 174.711 0 . 1 . . . . . 183 N C . 51784 1 1305 . 1 . 1 182 182 ASN CA C 13 52.023 0.023 . 1 . . . . . 183 N CA . 51784 1 1306 . 1 . 1 182 182 ASN CB C 13 37.957 0 . 1 . . . . . 183 N CB . 51784 1 1307 . 1 . 1 182 182 ASN N N 15 120.583 0.013 . 1 . . . . . 183 N N . 51784 1 1308 . 1 . 1 183 183 ASP H H 1 8.255 0.001 . 1 . . . . . 184 D H . 51784 1 1309 . 1 . 1 183 183 ASP HA H 1 4.552 0 . 1 . . . . . 184 D HA . 51784 1 1310 . 1 . 1 183 183 ASP HB2 H 1 2.666 0 . 1 . . . . . 184 D HB . 51784 1 1311 . 1 . 1 183 183 ASP HB3 H 1 2.666 0 . 1 . . . . . 184 D HB . 51784 1 1312 . 1 . 1 183 183 ASP C C 13 176.199 0 . 1 . . . . . 184 D C . 51784 1 1313 . 1 . 1 183 183 ASP CA C 13 53.451 0.009 . 1 . . . . . 184 D CA . 51784 1 1314 . 1 . 1 183 183 ASP CB C 13 39.842 0 . 1 . . . . . 184 D CB . 51784 1 1315 . 1 . 1 183 183 ASP N N 15 120.946 0.014 . 1 . . . . . 184 D N . 51784 1 1316 . 1 . 1 184 184 SER H H 1 8.118 0.001 . 1 . . . . . 185 S H . 51784 1 1317 . 1 . 1 184 184 SER HA H 1 4.414 0 . 1 . . . . . 185 S HA . 51784 1 1318 . 1 . 1 184 184 SER HB2 H 1 3.807 0 . 1 . . . . . 185 S HB . 51784 1 1319 . 1 . 1 184 184 SER HB3 H 1 3.807 0 . 1 . . . . . 185 S HB . 51784 1 1320 . 1 . 1 184 184 SER C C 13 173.958 0 . 1 . . . . . 185 S C . 51784 1 1321 . 1 . 1 184 184 SER CA C 13 57.352 0.036 . 1 . . . . . 185 S CA . 51784 1 1322 . 1 . 1 184 184 SER CB C 13 62.698 0 . 1 . . . . . 185 S CB . 51784 1 1323 . 1 . 1 184 184 SER N N 15 115.301 0.038 . 1 . . . . . 185 S N . 51784 1 1324 . 1 . 1 185 185 TYR H H 1 8.088 0.002 . 1 . . . . . 186 Y H . 51784 1 1325 . 1 . 1 185 185 TYR HA H 1 4.541 0 . 1 . . . . . 186 Y HA . 51784 1 1326 . 1 . 1 185 185 TYR HB2 H 1 2.988 0 . 1 . . . . . 186 Y HB . 51784 1 1327 . 1 . 1 185 185 TYR HB3 H 1 2.988 0 . 1 . . . . . 186 Y HB . 51784 1 1328 . 1 . 1 185 185 TYR HD1 H 1 7.069 0 . 1 . . . . . 186 Y HD . 51784 1 1329 . 1 . 1 185 185 TYR HD2 H 1 7.069 0 . 1 . . . . . 186 Y HD . 51784 1 1330 . 1 . 1 185 185 TYR C C 13 175.188 0 . 1 . . . . . 186 Y C . 51784 1 1331 . 1 . 1 185 185 TYR CA C 13 56.982 0.019 . 1 . . . . . 186 Y CA . 51784 1 1332 . 1 . 1 185 185 TYR CB C 13 37.463 0.013 . 1 . . . . . 186 Y CB . 51784 1 1333 . 1 . 1 185 185 TYR N N 15 122.555 0.009 . 1 . . . . . 186 Y N . 51784 1 1334 . 1 . 1 186 186 ILE H H 1 7.797 0.002 . 1 . . . . . 187 I H . 51784 1 1335 . 1 . 1 186 186 ILE HA H 1 4.075 0 . 1 . . . . . 187 I HA . 51784 1 1336 . 1 . 1 186 186 ILE HB H 1 1.736 0 . 1 . . . . . 187 I HB . 51784 1 1337 . 1 . 1 186 186 ILE C C 13 175.497 0 . 1 . . . . . 187 I C . 51784 1 1338 . 1 . 1 186 186 ILE CA C 13 59.49 0.037 . 1 . . . . . 187 I CA . 51784 1 1339 . 1 . 1 186 186 ILE CB C 13 37.9 0 . 1 . . . . . 187 I CB . 51784 1 1340 . 1 . 1 186 186 ILE N N 15 123.802 0.034 . 1 . . . . . 187 I N . 51784 1 1341 . 1 . 1 187 187 GLU H H 1 8.332 0.002 . 1 . . . . . 188 E H . 51784 1 1342 . 1 . 1 187 187 GLU HA H 1 4.184 0 . 1 . . . . . 188 E HA . 51784 1 1343 . 1 . 1 187 187 GLU HB2 H 1 1.962 0 . 1 . . . . . 188 E HB . 51784 1 1344 . 1 . 1 187 187 GLU HB3 H 1 1.962 0 . 1 . . . . . 188 E HB . 51784 1 1345 . 1 . 1 187 187 GLU C C 13 176.175 0 . 1 . . . . . 188 E C . 51784 1 1346 . 1 . 1 187 187 GLU CA C 13 55.434 0.006 . 1 . . . . . 188 E CA . 51784 1 1347 . 1 . 1 187 187 GLU CB C 13 28.946 0 . 1 . . . . . 188 E CB . 51784 1 1348 . 1 . 1 187 187 GLU N N 15 125.482 0.018 . 1 . . . . . 188 E N . 51784 1 1349 . 1 . 1 188 188 GLN H H 1 8.31 0.001 . 1 . . . . . 189 Q H . 51784 1 1350 . 1 . 1 188 188 GLN HB2 H 1 2.085 0 . 2 . . . . . 189 Q HB2 . 51784 1 1351 . 1 . 1 188 188 GLN HB3 H 1 1.99 0 . 2 . . . . . 189 Q HB3 . 51784 1 1352 . 1 . 1 188 188 GLN C C 13 175.765 0 . 1 . . . . . 189 Q C . 51784 1 1353 . 1 . 1 188 188 GLN CA C 13 54.512 0.004 . 1 . . . . . 189 Q CA . 51784 1 1354 . 1 . 1 188 188 GLN CB C 13 28.571 0 . 1 . . . . . 189 Q CB . 51784 1 1355 . 1 . 1 188 188 GLN N N 15 122.081 0.007 . 1 . . . . . 189 Q N . 51784 1 1356 . 1 . 1 189 189 GLU H H 1 8.48 0.002 . 1 . . . . . 190 E H . 51784 1 1357 . 1 . 1 189 189 GLU HA H 1 4.251 0 . 1 . . . . . 190 E HA . 51784 1 1358 . 1 . 1 189 189 GLU HB2 H 1 2.041 0 . 2 . . . . . 190 E HB2 . 51784 1 1359 . 1 . 1 189 189 GLU HB3 H 1 1.933 0 . 2 . . . . . 190 E HB3 . 51784 1 1360 . 1 . 1 189 189 GLU C C 13 176.022 0 . 1 . . . . . 190 E C . 51784 1 1361 . 1 . 1 189 189 GLU CA C 13 55.401 0.006 . 1 . . . . . 190 E CA . 51784 1 1362 . 1 . 1 189 189 GLU CB C 13 29.08 0 . 1 . . . . . 190 E CB . 51784 1 1363 . 1 . 1 189 189 GLU N N 15 123.05 0.011 . 1 . . . . . 190 E N . 51784 1 1364 . 1 . 1 190 190 ALA H H 1 8.274 0.002 . 1 . . . . . 191 A H . 51784 1 1365 . 1 . 1 190 190 ALA HA H 1 4.311 0 . 1 . . . . . 191 A HA . 51784 1 1366 . 1 . 1 190 190 ALA HB1 H 1 1.386 0 . 1 . . . . . 191 A HB . 51784 1 1367 . 1 . 1 190 190 ALA HB2 H 1 1.386 0 . 1 . . . . . 191 A HB . 51784 1 1368 . 1 . 1 190 190 ALA HB3 H 1 1.386 0 . 1 . . . . . 191 A HB . 51784 1 1369 . 1 . 1 190 190 ALA C C 13 177.362 0 . 1 . . . . . 191 A C . 51784 1 1370 . 1 . 1 190 190 ALA CA C 13 51.132 0.017 . 1 . . . . . 191 A CA . 51784 1 1371 . 1 . 1 190 190 ALA CB C 13 18.325 0 . 1 . . . . . 191 A CB . 51784 1 1372 . 1 . 1 190 190 ALA N N 15 125.309 0.031 . 1 . . . . . 191 A N . 51784 1 1373 . 1 . 1 191 191 GLU H H 1 8.322 0.002 . 1 . . . . . 192 E H . 51784 1 1374 . 1 . 1 191 191 GLU HA H 1 4.258 0 . 1 . . . . . 192 E HA . 51784 1 1375 . 1 . 1 191 191 GLU HB2 H 1 1.952 0 . 1 . . . . . 192 E HB . 51784 1 1376 . 1 . 1 191 191 GLU HB3 H 1 1.952 0 . 1 . . . . . 192 E HB . 51784 1 1377 . 1 . 1 191 191 GLU C C 13 176.101 0 . 1 . . . . . 192 E C . 51784 1 1378 . 1 . 1 191 191 GLU CA C 13 55.202 0.002 . 1 . . . . . 192 E CA . 51784 1 1379 . 1 . 1 191 191 GLU CB C 13 29.267 0 . 1 . . . . . 192 E CB . 51784 1 1380 . 1 . 1 191 191 GLU N N 15 121.005 0.008 . 1 . . . . . 192 E N . 51784 1 1381 . 1 . 1 192 192 ILE H H 1 8.263 0.002 . 1 . . . . . 193 I H . 51784 1 1382 . 1 . 1 192 192 ILE HA H 1 4.156 0 . 1 . . . . . 193 I HA . 51784 1 1383 . 1 . 1 192 192 ILE HB H 1 1.83 0 . 1 . . . . . 193 I HB . 51784 1 1384 . 1 . 1 192 192 ILE C C 13 175.871 0 . 1 . . . . . 193 I C . 51784 1 1385 . 1 . 1 192 192 ILE CA C 13 59.677 0.018 . 1 . . . . . 193 I CA . 51784 1 1386 . 1 . 1 192 192 ILE CB C 13 37.333 0 . 1 . . . . . 193 I CB . 51784 1 1387 . 1 . 1 192 192 ILE N N 15 123.598 0.014 . 1 . . . . . 193 I N . 51784 1 1388 . 1 . 1 193 193 ILE H H 1 8.312 0.001 . 1 . . . . . 194 I H . 51784 1 1389 . 1 . 1 193 193 ILE HA H 1 4.205 0 . 1 . . . . . 194 I HA . 51784 1 1390 . 1 . 1 193 193 ILE HB H 1 1.839 0 . 1 . . . . . 194 I HB . 51784 1 1391 . 1 . 1 193 193 ILE C C 13 176.047 0 . 1 . . . . . 194 I C . 51784 1 1392 . 1 . 1 193 193 ILE CA C 13 59.47 0.027 . 1 . . . . . 194 I CA . 51784 1 1393 . 1 . 1 193 193 ILE CB C 13 37.432 0 . 1 . . . . . 194 I CB . 51784 1 1394 . 1 . 1 193 193 ILE N N 15 126.955 0.011 . 1 . . . . . 194 I N . 51784 1 1395 . 1 . 1 194 194 GLU H H 1 8.518 0.001 . 1 . . . . . 195 E H . 51784 1 1396 . 1 . 1 194 194 GLU HA H 1 4.313 0 . 1 . . . . . 195 E HA . 51784 1 1397 . 1 . 1 194 194 GLU HB2 H 1 2.033 0 . 2 . . . . . 195 E HB2 . 51784 1 1398 . 1 . 1 194 194 GLU HB3 H 1 1.931 0 . 2 . . . . . 195 E HB3 . 51784 1 1399 . 1 . 1 194 194 GLU C C 13 175.961 0 . 1 . . . . . 195 E C . 51784 1 1400 . 1 . 1 194 194 GLU CA C 13 55.253 0.009 . 1 . . . . . 195 E CA . 51784 1 1401 . 1 . 1 194 194 GLU CB C 13 29.397 0 . 1 . . . . . 195 E CB . 51784 1 1402 . 1 . 1 194 194 GLU N N 15 126.213 0.035 . 1 . . . . . 195 E N . 51784 1 1403 . 1 . 1 195 195 ASP H H 1 8.384 0.002 . 1 . . . . . 196 D H . 51784 1 1404 . 1 . 1 195 195 ASP HA H 1 4.578 0 . 1 . . . . . 196 D HA . 51784 1 1405 . 1 . 1 195 195 ASP HB2 H 1 2.644 0 . 1 . . . . . 196 D HB . 51784 1 1406 . 1 . 1 195 195 ASP HB3 H 1 2.644 0 . 1 . . . . . 196 D HB . 51784 1 1407 . 1 . 1 195 195 ASP C C 13 175.986 0 . 1 . . . . . 196 D C . 51784 1 1408 . 1 . 1 195 195 ASP CA C 13 53.298 0.016 . 1 . . . . . 196 D CA . 51784 1 1409 . 1 . 1 195 195 ASP CB C 13 39.986 0 . 1 . . . . . 196 D CB . 51784 1 1410 . 1 . 1 195 195 ASP N N 15 122.141 0.015 . 1 . . . . . 196 D N . 51784 1 1411 . 1 . 1 196 196 GLN H H 1 8.285 0.001 . 1 . . . . . 197 Q H . 51784 1 1412 . 1 . 1 196 196 GLN HA H 1 4.337 0 . 1 . . . . . 197 Q HA . 51784 1 1413 . 1 . 1 196 196 GLN HB2 H 1 2.158 0 . 2 . . . . . 197 Q HB2 . 51784 1 1414 . 1 . 1 196 196 GLN HB3 H 1 1.97 0 . 2 . . . . . 197 Q HB3 . 51784 1 1415 . 1 . 1 196 196 GLN C C 13 174.684 0 . 1 . . . . . 197 Q C . 51784 1 1416 . 1 . 1 196 196 GLN CA C 13 54.432 0.002 . 1 . . . . . 197 Q CA . 51784 1 1417 . 1 . 1 196 196 GLN CB C 13 28.454 0 . 1 . . . . . 197 Q CB . 51784 1 1418 . 1 . 1 196 196 GLN N N 15 121.184 0.031 . 1 . . . . . 197 Q N . 51784 1 1419 . 1 . 1 197 197 ALA H H 1 7.993 0.001 . 1 . . . . . 198 A H . 51784 1 1420 . 1 . 1 197 197 ALA CA C 13 52.691 0 . 1 . . . . . 198 A CA . 51784 1 1421 . 1 . 1 197 197 ALA N N 15 131.588 0.003 . 1 . . . . . 198 A N . 51784 1 stop_ save_