data_27577 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27577 _Entry.Title ; Resonance assignments for Ras-related C3 botulinum toxin substrate 1 bound to GDP and Mg2+ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-13 _Entry.Accession_date 2018-08-13 _Entry.Last_release_date 2018-08-14 _Entry.Original_release_date 2018-08-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Yuki Toyama . . . . 27577 2 Kenji Kontani . . . . 27577 3 Toshiaki Katada . . . . 27577 4 Ichio Shimada . . . . 27577 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27577 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 540 27577 '15N chemical shifts' 153 27577 '1H chemical shifts' 390 27577 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 . . 2019-03-22 2018-08-13 update BMRB 'update entry citation' 27577 1 . . 2019-03-14 2018-08-13 original author 'original release' 27577 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36206 'Rac1 in the low-affinity state for Mg2+' 27577 BMRB 5511 '21 kDa GTPase Rac1 complexed to GDP and Mg2+' 27577 PDB 6AGP . 27577 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27577 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Conformational landscape alternations promote oncogenic activities of Ras-related C3 botulinum toxin substrate 1 as revealed by NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _Citation.Journal_issue 3 _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 8945 _Citation.Page_last 8945 _Citation.Year 2019 _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 Yuki Toyama . . . . 27577 1 2 Kenji Kontani . . . . 27577 1 3 Toshiaki Katada . . . . 27577 1 4 Ichio Shimada . . . . 27577 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27577 _Assembly.ID 1 _Assembly.Name Rac1-Mg-GDP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Rac1 1 $Ras-related_C3_botulinum_toxin_substrate_1 A . yes native no no . . . 27577 1 2 Mg 2 $entity_MG B . no native no no . . . 27577 1 3 GDP 3 $entity_GDP C . no native no no . . . 27577 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1ds6 . . X-ray . . . 27577 1 yes PDB 1mh1 . . X-ray . . . 27577 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ras-related_C3_botulinum_toxin_substrate_1 _Entity.Sf_category entity _Entity.Sf_framecode Ras-related_C3_botulinum_toxin_substrate_1 _Entity.Entry_ID 27577 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ras-related_C3_botulinum_toxin_substrate_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 ; GPLGSPEFMQAIKCVVVGDG AVGKTCLLISYTTNAFPGEY IPTVFDNYSANVMVDGKPVN LGLWDTAGQEDYDRLRPLSY PQTDVFLICFSLVSPASFEN VRAKWYPEVRHHCPNTPIIL VGTKLDLRDDKDTIEKLKEK KLTPITYPQGLAMAKEIGAV KYLECSALTQRGLKTVFDEA IRAVLCPPPVKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-8 represent a cloning artifact.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 192 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P63000 . . . . . . . . . . . . . . . . 27577 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -8 GLY . 27577 1 2 -7 PRO . 27577 1 3 -6 LEU . 27577 1 4 -5 GLY . 27577 1 5 -4 SER . 27577 1 6 -3 PRO . 27577 1 7 -2 GLU . 27577 1 8 -1 PHE . 27577 1 9 1 MET . 27577 1 10 2 GLN . 27577 1 11 3 ALA . 27577 1 12 4 ILE . 27577 1 13 5 LYS . 27577 1 14 6 CYS . 27577 1 15 7 VAL . 27577 1 16 8 VAL . 27577 1 17 9 VAL . 27577 1 18 10 GLY . 27577 1 19 11 ASP . 27577 1 20 12 GLY . 27577 1 21 13 ALA . 27577 1 22 14 VAL . 27577 1 23 15 GLY . 27577 1 24 16 LYS . 27577 1 25 17 THR . 27577 1 26 18 CYS . 27577 1 27 19 LEU . 27577 1 28 20 LEU . 27577 1 29 21 ILE . 27577 1 30 22 SER . 27577 1 31 23 TYR . 27577 1 32 24 THR . 27577 1 33 25 THR . 27577 1 34 26 ASN . 27577 1 35 27 ALA . 27577 1 36 28 PHE . 27577 1 37 29 PRO . 27577 1 38 30 GLY . 27577 1 39 31 GLU . 27577 1 40 32 TYR . 27577 1 41 33 ILE . 27577 1 42 34 PRO . 27577 1 43 35 THR . 27577 1 44 36 VAL . 27577 1 45 37 PHE . 27577 1 46 38 ASP . 27577 1 47 39 ASN . 27577 1 48 40 TYR . 27577 1 49 41 SER . 27577 1 50 42 ALA . 27577 1 51 43 ASN . 27577 1 52 44 VAL . 27577 1 53 45 MET . 27577 1 54 46 VAL . 27577 1 55 47 ASP . 27577 1 56 48 GLY . 27577 1 57 49 LYS . 27577 1 58 50 PRO . 27577 1 59 51 VAL . 27577 1 60 52 ASN . 27577 1 61 53 LEU . 27577 1 62 54 GLY . 27577 1 63 55 LEU . 27577 1 64 56 TRP . 27577 1 65 57 ASP . 27577 1 66 58 THR . 27577 1 67 59 ALA . 27577 1 68 60 GLY . 27577 1 69 61 GLN . 27577 1 70 62 GLU . 27577 1 71 63 ASP . 27577 1 72 64 TYR . 27577 1 73 65 ASP . 27577 1 74 66 ARG . 27577 1 75 67 LEU . 27577 1 76 68 ARG . 27577 1 77 69 PRO . 27577 1 78 70 LEU . 27577 1 79 71 SER . 27577 1 80 72 TYR . 27577 1 81 73 PRO . 27577 1 82 74 GLN . 27577 1 83 75 THR . 27577 1 84 76 ASP . 27577 1 85 77 VAL . 27577 1 86 78 PHE . 27577 1 87 79 LEU . 27577 1 88 80 ILE . 27577 1 89 81 CYS . 27577 1 90 82 PHE . 27577 1 91 83 SER . 27577 1 92 84 LEU . 27577 1 93 85 VAL . 27577 1 94 86 SER . 27577 1 95 87 PRO . 27577 1 96 88 ALA . 27577 1 97 89 SER . 27577 1 98 90 PHE . 27577 1 99 91 GLU . 27577 1 100 92 ASN . 27577 1 101 93 VAL . 27577 1 102 94 ARG . 27577 1 103 95 ALA . 27577 1 104 96 LYS . 27577 1 105 97 TRP . 27577 1 106 98 TYR . 27577 1 107 99 PRO . 27577 1 108 100 GLU . 27577 1 109 101 VAL . 27577 1 110 102 ARG . 27577 1 111 103 HIS . 27577 1 112 104 HIS . 27577 1 113 105 CYS . 27577 1 114 106 PRO . 27577 1 115 107 ASN . 27577 1 116 108 THR . 27577 1 117 109 PRO . 27577 1 118 110 ILE . 27577 1 119 111 ILE . 27577 1 120 112 LEU . 27577 1 121 113 VAL . 27577 1 122 114 GLY . 27577 1 123 115 THR . 27577 1 124 116 LYS . 27577 1 125 117 LEU . 27577 1 126 118 ASP . 27577 1 127 119 LEU . 27577 1 128 120 ARG . 27577 1 129 121 ASP . 27577 1 130 122 ASP . 27577 1 131 123 LYS . 27577 1 132 124 ASP . 27577 1 133 125 THR . 27577 1 134 126 ILE . 27577 1 135 127 GLU . 27577 1 136 128 LYS . 27577 1 137 129 LEU . 27577 1 138 130 LYS . 27577 1 139 131 GLU . 27577 1 140 132 LYS . 27577 1 141 133 LYS . 27577 1 142 134 LEU . 27577 1 143 135 THR . 27577 1 144 136 PRO . 27577 1 145 137 ILE . 27577 1 146 138 THR . 27577 1 147 139 TYR . 27577 1 148 140 PRO . 27577 1 149 141 GLN . 27577 1 150 142 GLY . 27577 1 151 143 LEU . 27577 1 152 144 ALA . 27577 1 153 145 MET . 27577 1 154 146 ALA . 27577 1 155 147 LYS . 27577 1 156 148 GLU . 27577 1 157 149 ILE . 27577 1 158 150 GLY . 27577 1 159 151 ALA . 27577 1 160 152 VAL . 27577 1 161 153 LYS . 27577 1 162 154 TYR . 27577 1 163 155 LEU . 27577 1 164 156 GLU . 27577 1 165 157 CYS . 27577 1 166 158 SER . 27577 1 167 159 ALA . 27577 1 168 160 LEU . 27577 1 169 161 THR . 27577 1 170 162 GLN . 27577 1 171 163 ARG . 27577 1 172 164 GLY . 27577 1 173 165 LEU . 27577 1 174 166 LYS . 27577 1 175 167 THR . 27577 1 176 168 VAL . 27577 1 177 169 PHE . 27577 1 178 170 ASP . 27577 1 179 171 GLU . 27577 1 180 172 ALA . 27577 1 181 173 ILE . 27577 1 182 174 ARG . 27577 1 183 175 ALA . 27577 1 184 176 VAL . 27577 1 185 177 LEU . 27577 1 186 178 CYS . 27577 1 187 179 PRO . 27577 1 188 180 PRO . 27577 1 189 181 PRO . 27577 1 190 182 VAL . 27577 1 191 183 LYS . 27577 1 192 184 LYS . 27577 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 27577 1 . PRO 2 2 27577 1 . LEU 3 3 27577 1 . GLY 4 4 27577 1 . SER 5 5 27577 1 . PRO 6 6 27577 1 . GLU 7 7 27577 1 . PHE 8 8 27577 1 . MET 9 9 27577 1 . GLN 10 10 27577 1 . ALA 11 11 27577 1 . ILE 12 12 27577 1 . LYS 13 13 27577 1 . CYS 14 14 27577 1 . VAL 15 15 27577 1 . VAL 16 16 27577 1 . VAL 17 17 27577 1 . GLY 18 18 27577 1 . ASP 19 19 27577 1 . GLY 20 20 27577 1 . ALA 21 21 27577 1 . VAL 22 22 27577 1 . GLY 23 23 27577 1 . LYS 24 24 27577 1 . THR 25 25 27577 1 . CYS 26 26 27577 1 . LEU 27 27 27577 1 . LEU 28 28 27577 1 . ILE 29 29 27577 1 . SER 30 30 27577 1 . TYR 31 31 27577 1 . THR 32 32 27577 1 . THR 33 33 27577 1 . ASN 34 34 27577 1 . ALA 35 35 27577 1 . PHE 36 36 27577 1 . PRO 37 37 27577 1 . GLY 38 38 27577 1 . GLU 39 39 27577 1 . TYR 40 40 27577 1 . ILE 41 41 27577 1 . PRO 42 42 27577 1 . THR 43 43 27577 1 . VAL 44 44 27577 1 . PHE 45 45 27577 1 . ASP 46 46 27577 1 . ASN 47 47 27577 1 . TYR 48 48 27577 1 . SER 49 49 27577 1 . ALA 50 50 27577 1 . ASN 51 51 27577 1 . VAL 52 52 27577 1 . MET 53 53 27577 1 . VAL 54 54 27577 1 . ASP 55 55 27577 1 . GLY 56 56 27577 1 . LYS 57 57 27577 1 . PRO 58 58 27577 1 . VAL 59 59 27577 1 . ASN 60 60 27577 1 . LEU 61 61 27577 1 . GLY 62 62 27577 1 . LEU 63 63 27577 1 . TRP 64 64 27577 1 . ASP 65 65 27577 1 . THR 66 66 27577 1 . ALA 67 67 27577 1 . GLY 68 68 27577 1 . GLN 69 69 27577 1 . GLU 70 70 27577 1 . ASP 71 71 27577 1 . TYR 72 72 27577 1 . ASP 73 73 27577 1 . ARG 74 74 27577 1 . LEU 75 75 27577 1 . ARG 76 76 27577 1 . PRO 77 77 27577 1 . LEU 78 78 27577 1 . SER 79 79 27577 1 . TYR 80 80 27577 1 . PRO 81 81 27577 1 . GLN 82 82 27577 1 . THR 83 83 27577 1 . ASP 84 84 27577 1 . VAL 85 85 27577 1 . PHE 86 86 27577 1 . LEU 87 87 27577 1 . ILE 88 88 27577 1 . CYS 89 89 27577 1 . PHE 90 90 27577 1 . SER 91 91 27577 1 . LEU 92 92 27577 1 . VAL 93 93 27577 1 . SER 94 94 27577 1 . PRO 95 95 27577 1 . ALA 96 96 27577 1 . SER 97 97 27577 1 . PHE 98 98 27577 1 . GLU 99 99 27577 1 . ASN 100 100 27577 1 . VAL 101 101 27577 1 . ARG 102 102 27577 1 . ALA 103 103 27577 1 . LYS 104 104 27577 1 . TRP 105 105 27577 1 . TYR 106 106 27577 1 . PRO 107 107 27577 1 . GLU 108 108 27577 1 . VAL 109 109 27577 1 . ARG 110 110 27577 1 . HIS 111 111 27577 1 . HIS 112 112 27577 1 . CYS 113 113 27577 1 . PRO 114 114 27577 1 . ASN 115 115 27577 1 . THR 116 116 27577 1 . PRO 117 117 27577 1 . ILE 118 118 27577 1 . ILE 119 119 27577 1 . LEU 120 120 27577 1 . VAL 121 121 27577 1 . GLY 122 122 27577 1 . THR 123 123 27577 1 . LYS 124 124 27577 1 . LEU 125 125 27577 1 . ASP 126 126 27577 1 . LEU 127 127 27577 1 . ARG 128 128 27577 1 . ASP 129 129 27577 1 . ASP 130 130 27577 1 . LYS 131 131 27577 1 . ASP 132 132 27577 1 . THR 133 133 27577 1 . ILE 134 134 27577 1 . GLU 135 135 27577 1 . LYS 136 136 27577 1 . LEU 137 137 27577 1 . LYS 138 138 27577 1 . GLU 139 139 27577 1 . LYS 140 140 27577 1 . LYS 141 141 27577 1 . LEU 142 142 27577 1 . THR 143 143 27577 1 . PRO 144 144 27577 1 . ILE 145 145 27577 1 . THR 146 146 27577 1 . TYR 147 147 27577 1 . PRO 148 148 27577 1 . GLN 149 149 27577 1 . GLY 150 150 27577 1 . LEU 151 151 27577 1 . ALA 152 152 27577 1 . MET 153 153 27577 1 . ALA 154 154 27577 1 . LYS 155 155 27577 1 . GLU 156 156 27577 1 . ILE 157 157 27577 1 . GLY 158 158 27577 1 . ALA 159 159 27577 1 . VAL 160 160 27577 1 . LYS 161 161 27577 1 . TYR 162 162 27577 1 . LEU 163 163 27577 1 . GLU 164 164 27577 1 . CYS 165 165 27577 1 . SER 166 166 27577 1 . ALA 167 167 27577 1 . LEU 168 168 27577 1 . THR 169 169 27577 1 . GLN 170 170 27577 1 . ARG 171 171 27577 1 . GLY 172 172 27577 1 . LEU 173 173 27577 1 . LYS 174 174 27577 1 . THR 175 175 27577 1 . VAL 176 176 27577 1 . PHE 177 177 27577 1 . ASP 178 178 27577 1 . GLU 179 179 27577 1 . ALA 180 180 27577 1 . ILE 181 181 27577 1 . ARG 182 182 27577 1 . ALA 183 183 27577 1 . VAL 184 184 27577 1 . LEU 185 185 27577 1 . CYS 186 186 27577 1 . PRO 187 187 27577 1 . PRO 188 188 27577 1 . PRO 189 189 27577 1 . VAL 190 190 27577 1 . LYS 191 191 27577 1 . LYS 192 192 27577 1 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 27577 _Entity.ID 2 _Entity.BMRB_code MG _Entity.Name entity_MG _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 MG _Entity.Nonpolymer_comp_label $chem_comp_MG _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 24.305 _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 'MAGNESIUM ION' BMRB 27577 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 27577 2 MG 'Three letter code' 27577 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 MG $chem_comp_MG 27577 2 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 27577 _Entity.ID 3 _Entity.BMRB_code GDP _Entity.Name entity_GDP _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 GDP _Entity.Nonpolymer_comp_label $chem_comp_GDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.201 _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 GUANOSINE-5'-DIPHOSPHATE BMRB 27577 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID GUANOSINE-5'-DIPHOSPHATE BMRB 27577 3 GDP 'Three letter code' 27577 3 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 GDP $chem_comp_GDP 27577 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27577 _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 $Ras-related_C3_botulinum_toxin_substrate_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27577 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27577 _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 $Ras-related_C3_botulinum_toxin_substrate_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)RP+ . . . . . pGEX6p-1 . . . 27577 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 27577 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 InChI=1S/Mg/q+2 InChI InChI 1.03 27577 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 27577 MG [Mg++] SMILES CACTVS 3.341 27577 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 27577 MG [Mg+2] SMILES ACDLabs 10.04 27577 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 27577 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27577 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 27577 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27577 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27577 MG stop_ save_ save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 27577 _Chem_comp.ID GDP _Chem_comp.Provenance PDB _Chem_comp.Name GUANOSINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code GDP _Chem_comp.PDB_code GDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-05-13 _Chem_comp.Modified_date 2014-05-13 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GDP _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 28 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID G _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O11 P2' _Chem_comp.Formula_weight 443.201 _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 1EK0 _Chem_comp.Processing_site EBI _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 ; InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 27577 GDP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 27577 GDP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 27577 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 27577 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 27577 GDP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 27577 GDP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27577 GDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27577 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 27577 GDP 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 PB PB PB PB . P . . N 0 . . . 1 no no . . . . 13.635 . 17.027 . 28.402 . -5.743 -1.471 0.475 1 . 27577 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 27577 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 27577 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 27577 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 27577 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 27577 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 27577 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 27577 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 27577 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 27577 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 27577 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 27577 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 27577 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 27577 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 27577 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 27577 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 27577 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 27577 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 27577 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 27577 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 27577 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 27577 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 27577 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 27577 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 27577 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 27577 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 27577 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 27577 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 27577 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 27577 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 27577 GDP H5' H5' H5' H5'1 . H . . N 0 . . . 1 no no . . . . 14.247 . 19.224 . 25.596 . -1.222 1.390 -1.475 32 . 27577 GDP H5'' H5'' H5'' H5'2 . H . . N 0 . . . 0 no no . . . . 15.333 . 17.793 . 25.589 . -1.874 2.811 -0.625 33 . 27577 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 27577 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 27577 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 27577 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 27577 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 27577 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 27577 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 27577 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 27577 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 27577 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 27577 GDP 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 PB O1B no N 1 . 27577 GDP 2 . SING PB O2B no N 2 . 27577 GDP 3 . SING PB O3B no N 3 . 27577 GDP 4 . SING PB O3A no N 4 . 27577 GDP 5 . SING O2B HOB2 no N 5 . 27577 GDP 6 . SING O3B HOB3 no N 6 . 27577 GDP 7 . SING O3A PA no N 7 . 27577 GDP 8 . DOUB PA O1A no N 8 . 27577 GDP 9 . SING PA O2A no N 9 . 27577 GDP 10 . SING PA O5' no N 10 . 27577 GDP 11 . SING O2A HOA2 no N 11 . 27577 GDP 12 . SING O5' C5' no N 12 . 27577 GDP 13 . SING C5' C4' no N 13 . 27577 GDP 14 . SING C5' H5' no N 14 . 27577 GDP 15 . SING C5' H5'' no N 15 . 27577 GDP 16 . SING C4' O4' no N 16 . 27577 GDP 17 . SING C4' C3' no N 17 . 27577 GDP 18 . SING C4' H4' no N 18 . 27577 GDP 19 . SING O4' C1' no N 19 . 27577 GDP 20 . SING C3' O3' no N 20 . 27577 GDP 21 . SING C3' C2' no N 21 . 27577 GDP 22 . SING C3' H3' no N 22 . 27577 GDP 23 . SING O3' HO3' no N 23 . 27577 GDP 24 . SING C2' O2' no N 24 . 27577 GDP 25 . SING C2' C1' no N 25 . 27577 GDP 26 . SING C2' H2' no N 26 . 27577 GDP 27 . SING O2' HO2' no N 27 . 27577 GDP 28 . SING C1' N9 no N 28 . 27577 GDP 29 . SING C1' H1' no N 29 . 27577 GDP 30 . SING N9 C8 yes N 30 . 27577 GDP 31 . SING N9 C4 yes N 31 . 27577 GDP 32 . DOUB C8 N7 yes N 32 . 27577 GDP 33 . SING C8 H8 no N 33 . 27577 GDP 34 . SING N7 C5 yes N 34 . 27577 GDP 35 . SING C5 C6 no N 35 . 27577 GDP 36 . DOUB C5 C4 yes N 36 . 27577 GDP 37 . DOUB C6 O6 no N 37 . 27577 GDP 38 . SING C6 N1 no N 38 . 27577 GDP 39 . SING N1 C2 no N 39 . 27577 GDP 40 . SING N1 HN1 no N 40 . 27577 GDP 41 . SING C2 N2 no N 41 . 27577 GDP 42 . DOUB C2 N3 no N 42 . 27577 GDP 43 . SING N2 HN21 no N 43 . 27577 GDP 44 . SING N2 HN22 no N 44 . 27577 GDP 45 . SING N3 C4 no N 45 . 27577 GDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27577 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ras-related C3 botulinum toxin substrate 1' '{U-2H 13C, 15N, Iled1-[13CH3], Leu, Val-[13CH3, 12C2H3]}' . . 1 $Ras-related_C3_botulinum_toxin_substrate_1 . . 0.5 . . mM . . . . 27577 1 2 GUANOSINE-5'-DIPHOSPHATE 'natural abundance' . . 3 $entity_GDP . . 0.5 . . mM . . . . 27577 1 3 'MAGNESIUM ION' 'natural abundance' . . 2 $entity_MG . . 5 . . mM . . . . 27577 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 27577 1 5 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 27577 1 6 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 27577 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27577 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 27577 1 pH 7.0 . pH 27577 1 pressure 1 . atm 27577 1 temperature 313 . K 27577 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27577 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27577 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27577 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27577 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27577 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27577 2 'data analysis' 27577 2 'peak picking' 27577 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27577 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27577 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 27577 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27577 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 8 '3D HMCMCBCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 9 '3D HMCMCBCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 10 '3D HMCMCBCANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27577 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27577 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27577 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27577 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27577 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27577 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27577 1 2 '2D 1H-13C HSQC' . . . 27577 1 3 '3D HNCO' . . . 27577 1 4 '3D HNCA' . . . 27577 1 5 '3D HNCACB' . . . 27577 1 6 '3D HN(COCA)CB' . . . 27577 1 7 '3D HN(CO)CA' . . . 27577 1 8 '3D HMCMCBCACO' . . . 27577 1 9 '3D HMCMCBCA' . . . 27577 1 10 '3D HMCMCBCANH' . . . 27577 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 $SPARKY . . 27577 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 6 6 PRO C C 13 176.879 0.4 . 1 . . . . . -3 P C . 27577 1 2 . 1 1 6 6 PRO CA C 13 63.305 1.3 . 1 . . . . . -3 P CA . 27577 1 3 . 1 1 6 6 PRO CB C 13 31.019 1.6 . 1 . . . . . -3 P CB . 27577 1 4 . 1 1 7 7 GLU H H 1 8.361 0.03 . 1 . . . . . -2 E NH . 27577 1 5 . 1 1 7 7 GLU C C 13 176.075 0.4 . 1 . . . . . -2 E C . 27577 1 6 . 1 1 7 7 GLU CA C 13 56.433 1.3 . 1 . . . . . -2 E CA . 27577 1 7 . 1 1 7 7 GLU CB C 13 29.36 1.6 . 1 . . . . . -2 E CB . 27577 1 8 . 1 1 7 7 GLU N N 15 119.901 0.27 . 1 . . . . . -2 E N . 27577 1 9 . 1 1 8 8 PHE H H 1 7.941 0.03 . 1 . . . . . -1 F NH . 27577 1 10 . 1 1 8 8 PHE C C 13 173.709 0.4 . 1 . . . . . -1 F C . 27577 1 11 . 1 1 8 8 PHE CA C 13 57.103 1.3 . 1 . . . . . -1 F CA . 27577 1 12 . 1 1 8 8 PHE CB C 13 38.922 1.6 . 1 . . . . . -1 F CB . 27577 1 13 . 1 1 8 8 PHE N N 15 119.555 0.27 . 1 . . . . . -1 F N . 27577 1 14 . 1 1 9 9 MET H H 1 7.991 0.03 . 1 . . . . . 1 M NH . 27577 1 15 . 1 1 9 9 MET C C 13 175.003 0.4 . 1 . . . . . 1 M C . 27577 1 16 . 1 1 9 9 MET CA C 13 55.034 1.3 . 1 . . . . . 1 M CA . 27577 1 17 . 1 1 9 9 MET CB C 13 32.912 1.6 . 1 . . . . . 1 M CB . 27577 1 18 . 1 1 9 9 MET N N 15 121.83 0.27 . 1 . . . . . 1 M N . 27577 1 19 . 1 1 10 10 GLN H H 1 8.178 0.03 . 1 . . . . . 2 Q NH . 27577 1 20 . 1 1 10 10 GLN C C 13 174.107 0.4 . 1 . . . . . 2 Q C . 27577 1 21 . 1 1 10 10 GLN CA C 13 55.572 1.3 . 1 . . . . . 2 Q CA . 27577 1 22 . 1 1 10 10 GLN CB C 13 29.185 1.6 . 1 . . . . . 2 Q CB . 27577 1 23 . 1 1 10 10 GLN N N 15 123.003 0.27 . 1 . . . . . 2 Q N . 27577 1 24 . 1 1 11 11 ALA H H 1 8.493 0.03 . 1 . . . . . 3 A NH . 27577 1 25 . 1 1 11 11 ALA C C 13 177.013 0.4 . 1 . . . . . 3 A C . 27577 1 26 . 1 1 11 11 ALA CA C 13 50.926 1.3 . 1 . . . . . 3 A CA . 27577 1 27 . 1 1 11 11 ALA CB C 13 19.42 1.6 . 1 . . . . . 3 A CB . 27577 1 28 . 1 1 11 11 ALA N N 15 127.908 0.27 . 1 . . . . . 3 A N . 27577 1 29 . 1 1 12 12 ILE H H 1 8.54 0.03 . 1 . . . . . 4 I NH . 27577 1 30 . 1 1 12 12 ILE HD11 H 1 0.8 0.03 . 1 . . . . . 4 I HD1 . 27577 1 31 . 1 1 12 12 ILE HD12 H 1 0.8 0.03 . 1 . . . . . 4 I HD1 . 27577 1 32 . 1 1 12 12 ILE HD13 H 1 0.8 0.03 . 1 . . . . . 4 I HD1 . 27577 1 33 . 1 1 12 12 ILE C C 13 174.015 0.4 . 1 . . . . . 4 I C . 27577 1 34 . 1 1 12 12 ILE CA C 13 59.504 1.3 . 1 . . . . . 4 I CA . 27577 1 35 . 1 1 12 12 ILE CB C 13 40.894 1.6 . 1 . . . . . 4 I CB . 27577 1 36 . 1 1 12 12 ILE CD1 C 13 14.306 0.2 . 1 . . . . . 4 I CD1 . 27577 1 37 . 1 1 12 12 ILE N N 15 121.97 0.27 . 1 . . . . . 4 I N . 27577 1 38 . 1 1 13 13 LYS H H 1 10.611 0.03 . 1 . . . . . 5 K NH . 27577 1 39 . 1 1 13 13 LYS C C 13 174.514 0.4 . 1 . . . . . 5 K C . 27577 1 40 . 1 1 13 13 LYS CA C 13 55.741 1.3 . 1 . . . . . 5 K CA . 27577 1 41 . 1 1 13 13 LYS CB C 13 32.274 1.6 . 1 . . . . . 5 K CB . 27577 1 42 . 1 1 13 13 LYS N N 15 131.607 0.27 . 1 . . . . . 5 K N . 27577 1 43 . 1 1 14 14 CYS H H 1 9.373 0.03 . 1 . . . . . 6 C NH . 27577 1 44 . 1 1 14 14 CYS C C 13 172.533 0.4 . 1 . . . . . 6 C C . 27577 1 45 . 1 1 14 14 CYS CA C 13 55.676 1.3 . 1 . . . . . 6 C CA . 27577 1 46 . 1 1 14 14 CYS CB C 13 28.51 1.6 . 1 . . . . . 6 C CB . 27577 1 47 . 1 1 14 14 CYS N N 15 130.988 0.27 . 1 . . . . . 6 C N . 27577 1 48 . 1 1 15 15 VAL H H 1 7.518 0.03 . 1 . . . . . 7 V NH . 27577 1 49 . 1 1 15 15 VAL HG11 H 1 0.998 0.03 . 2 . . . . . 7 V HG1 . 27577 1 50 . 1 1 15 15 VAL HG12 H 1 0.998 0.03 . 2 . . . . . 7 V HG1 . 27577 1 51 . 1 1 15 15 VAL HG13 H 1 0.998 0.03 . 2 . . . . . 7 V HG1 . 27577 1 52 . 1 1 15 15 VAL HG21 H 1 0.659 0.03 . 2 . . . . . 7 V HG2 . 27577 1 53 . 1 1 15 15 VAL HG22 H 1 0.659 0.03 . 2 . . . . . 7 V HG2 . 27577 1 54 . 1 1 15 15 VAL HG23 H 1 0.659 0.03 . 2 . . . . . 7 V HG2 . 27577 1 55 . 1 1 15 15 VAL C C 13 173.996 0.4 . 1 . . . . . 7 V C . 27577 1 56 . 1 1 15 15 VAL CA C 13 60.623 1.3 . 1 . . . . . 7 V CA . 27577 1 57 . 1 1 15 15 VAL CB C 13 32.671 1.6 . 1 . . . . . 7 V CB . 27577 1 58 . 1 1 15 15 VAL CG1 C 13 21.921 0.2 . 1 . . . . . 7 V CG1 . 27577 1 59 . 1 1 15 15 VAL CG2 C 13 23.144 0.2 . 1 . . . . . 7 V CG2 . 27577 1 60 . 1 1 15 15 VAL N N 15 128.735 0.27 . 1 . . . . . 7 V N . 27577 1 61 . 1 1 16 16 VAL H H 1 8.425 0.03 . 1 . . . . . 8 V NH . 27577 1 62 . 1 1 16 16 VAL HG11 H 1 0.881 0.03 . 2 . . . . . 8 V HG1 . 27577 1 63 . 1 1 16 16 VAL HG12 H 1 0.881 0.03 . 2 . . . . . 8 V HG1 . 27577 1 64 . 1 1 16 16 VAL HG13 H 1 0.881 0.03 . 2 . . . . . 8 V HG1 . 27577 1 65 . 1 1 16 16 VAL HG21 H 1 1.016 0.03 . 2 . . . . . 8 V HG2 . 27577 1 66 . 1 1 16 16 VAL HG22 H 1 1.016 0.03 . 2 . . . . . 8 V HG2 . 27577 1 67 . 1 1 16 16 VAL HG23 H 1 1.016 0.03 . 2 . . . . . 8 V HG2 . 27577 1 68 . 1 1 16 16 VAL C C 13 174.684 0.4 . 1 . . . . . 8 V C . 27577 1 69 . 1 1 16 16 VAL CA C 13 60.783 1.3 . 1 . . . . . 8 V CA . 27577 1 70 . 1 1 16 16 VAL CB C 13 32.022 1.6 . 1 . . . . . 8 V CB . 27577 1 71 . 1 1 16 16 VAL CG1 C 13 22.471 0.2 . 1 . . . . . 8 V CG1 . 27577 1 72 . 1 1 16 16 VAL CG2 C 13 21.876 0.2 . 1 . . . . . 8 V CG2 . 27577 1 73 . 1 1 16 16 VAL N N 15 126.738 0.27 . 1 . . . . . 8 V N . 27577 1 74 . 1 1 17 17 VAL H H 1 8.845 0.03 . 1 . . . . . 9 V NH . 27577 1 75 . 1 1 17 17 VAL HG11 H 1 1.065 0.03 . 2 . . . . . 9 V HG1 . 27577 1 76 . 1 1 17 17 VAL HG12 H 1 1.065 0.03 . 2 . . . . . 9 V HG1 . 27577 1 77 . 1 1 17 17 VAL HG13 H 1 1.065 0.03 . 2 . . . . . 9 V HG1 . 27577 1 78 . 1 1 17 17 VAL HG21 H 1 0.735 0.03 . 2 . . . . . 9 V HG2 . 27577 1 79 . 1 1 17 17 VAL HG22 H 1 0.735 0.03 . 2 . . . . . 9 V HG2 . 27577 1 80 . 1 1 17 17 VAL HG23 H 1 0.735 0.03 . 2 . . . . . 9 V HG2 . 27577 1 81 . 1 1 17 17 VAL C C 13 173.563 0.4 . 1 . . . . . 9 V C . 27577 1 82 . 1 1 17 17 VAL CA C 13 58.393 1.3 . 1 . . . . . 9 V CA . 27577 1 83 . 1 1 17 17 VAL CB C 13 34.627 1.6 . 1 . . . . . 9 V CB . 27577 1 84 . 1 1 17 17 VAL CG1 C 13 21.381 0.2 . 1 . . . . . 9 V CG1 . 27577 1 85 . 1 1 17 17 VAL CG2 C 13 20.512 0.2 . 1 . . . . . 9 V CG2 . 27577 1 86 . 1 1 17 17 VAL N N 15 117.811 0.27 . 1 . . . . . 9 V N . 27577 1 87 . 1 1 18 18 GLY H H 1 6.4 0.03 . 1 . . . . . 10 G NH . 27577 1 88 . 1 1 18 18 GLY C C 13 172.704 0.4 . 1 . . . . . 10 G C . 27577 1 89 . 1 1 18 18 GLY CA C 13 42.655 1.3 . 1 . . . . . 10 G CA . 27577 1 90 . 1 1 18 18 GLY N N 15 106.643 0.27 . 1 . . . . . 10 G N . 27577 1 91 . 1 1 19 19 ASP H H 1 8.44 0.03 . 1 . . . . . 11 D NH . 27577 1 92 . 1 1 19 19 ASP C C 13 177.793 0.4 . 1 . . . . . 11 D C . 27577 1 93 . 1 1 19 19 ASP CA C 13 55.569 1.3 . 1 . . . . . 11 D CA . 27577 1 94 . 1 1 19 19 ASP CB C 13 40.633 1.6 . 1 . . . . . 11 D CB . 27577 1 95 . 1 1 19 19 ASP N N 15 119.688 0.27 . 1 . . . . . 11 D N . 27577 1 96 . 1 1 20 20 GLY H H 1 8.88 0.03 . 1 . . . . . 12 G NH . 27577 1 97 . 1 1 20 20 GLY C C 13 174.133 0.4 . 1 . . . . . 12 G C . 27577 1 98 . 1 1 20 20 GLY CA C 13 46.767 1.3 . 1 . . . . . 12 G CA . 27577 1 99 . 1 1 20 20 GLY N N 15 105.453 0.27 . 1 . . . . . 12 G N . 27577 1 100 . 1 1 21 21 ALA H H 1 10.609 0.03 . 1 . . . . . 13 A NH . 27577 1 101 . 1 1 21 21 ALA CA C 13 53.555 1.3 . 1 . . . . . 13 A CA . 27577 1 102 . 1 1 21 21 ALA CB C 13 15.631 1.6 . 1 . . . . . 13 A CB . 27577 1 103 . 1 1 21 21 ALA N N 15 123.588 0.27 . 1 . . . . . 13 A N . 27577 1 104 . 1 1 22 22 VAL HG11 H 1 1.028 0.03 . 2 . . . . . 14 V HG1 . 27577 1 105 . 1 1 22 22 VAL HG12 H 1 1.028 0.03 . 2 . . . . . 14 V HG1 . 27577 1 106 . 1 1 22 22 VAL HG13 H 1 1.028 0.03 . 2 . . . . . 14 V HG1 . 27577 1 107 . 1 1 22 22 VAL C C 13 174.107 0.4 . 1 . . . . . 14 V C . 27577 1 108 . 1 1 22 22 VAL CA C 13 63.167 1.3 . 1 . . . . . 14 V CA . 27577 1 109 . 1 1 22 22 VAL CB C 13 30.714 1.6 . 1 . . . . . 14 V CB . 27577 1 110 . 1 1 22 22 VAL CG1 C 13 22.17 0.2 . 1 . . . . . 14 V CG1 . 27577 1 111 . 1 1 23 23 GLY H H 1 8.757 0.03 . 1 . . . . . 15 G NH . 27577 1 112 . 1 1 23 23 GLY C C 13 176.173 0.4 . 1 . . . . . 15 G C . 27577 1 113 . 1 1 23 23 GLY CA C 13 44.375 1.3 . 1 . . . . . 15 G CA . 27577 1 114 . 1 1 23 23 GLY N N 15 109.51 0.27 . 1 . . . . . 15 G N . 27577 1 115 . 1 1 24 24 LYS H H 1 10.387 0.03 . 1 . . . . . 16 K NH . 27577 1 116 . 1 1 24 24 LYS C C 13 176.923 0.4 . 1 . . . . . 16 K C . 27577 1 117 . 1 1 24 24 LYS CA C 13 60.348 1.3 . 1 . . . . . 16 K CA . 27577 1 118 . 1 1 24 24 LYS CB C 13 29.031 1.6 . 1 . . . . . 16 K CB . 27577 1 119 . 1 1 24 24 LYS N N 15 126.058 0.27 . 1 . . . . . 16 K N . 27577 1 120 . 1 1 25 25 THR H H 1 9.055 0.03 . 1 . . . . . 17 T NH . 27577 1 121 . 1 1 25 25 THR C C 13 177.717 0.4 . 1 . . . . . 17 T C . 27577 1 122 . 1 1 25 25 THR N N 15 118.64 0.27 . 1 . . . . . 17 T N . 27577 1 123 . 1 1 26 26 CYS H H 1 9.693 0.03 . 1 . . . . . 18 C NH . 27577 1 124 . 1 1 26 26 CYS C C 13 176.99 0.4 . 1 . . . . . 18 C C . 27577 1 125 . 1 1 26 26 CYS CA C 13 65.391 1.3 . 1 . . . . . 18 C CA . 27577 1 126 . 1 1 26 26 CYS CB C 13 27.233 1.6 . 1 . . . . . 18 C CB . 27577 1 127 . 1 1 26 26 CYS N N 15 119.62 0.27 . 1 . . . . . 18 C N . 27577 1 128 . 1 1 27 27 LEU H H 1 8.13 0.03 . 1 . . . . . 19 L NH . 27577 1 129 . 1 1 27 27 LEU HD11 H 1 0.783 0.03 . 2 . . . . . 19 L HD1 . 27577 1 130 . 1 1 27 27 LEU HD12 H 1 0.783 0.03 . 2 . . . . . 19 L HD1 . 27577 1 131 . 1 1 27 27 LEU HD13 H 1 0.783 0.03 . 2 . . . . . 19 L HD1 . 27577 1 132 . 1 1 27 27 LEU HD21 H 1 0.696 0.03 . 2 . . . . . 19 L HD2 . 27577 1 133 . 1 1 27 27 LEU HD22 H 1 0.696 0.03 . 2 . . . . . 19 L HD2 . 27577 1 134 . 1 1 27 27 LEU HD23 H 1 0.696 0.03 . 2 . . . . . 19 L HD2 . 27577 1 135 . 1 1 27 27 LEU C C 13 177.615 0.4 . 1 . . . . . 19 L C . 27577 1 136 . 1 1 27 27 LEU CA C 13 59.028 1.3 . 1 . . . . . 19 L CA . 27577 1 137 . 1 1 27 27 LEU CB C 13 41.19 1.6 . 1 . . . . . 19 L CB . 27577 1 138 . 1 1 27 27 LEU CD1 C 13 26.651 0.2 . 1 . . . . . 19 L CD1 . 27577 1 139 . 1 1 27 27 LEU CD2 C 13 26.345 0.2 . 1 . . . . . 19 L CD2 . 27577 1 140 . 1 1 27 27 LEU N N 15 122.309 0.27 . 1 . . . . . 19 L N . 27577 1 141 . 1 1 28 28 LEU H H 1 7.297 0.03 . 1 . . . . . 20 L NH . 27577 1 142 . 1 1 28 28 LEU HD11 H 1 0.867 0.03 . 2 . . . . . 20 L HD1 . 27577 1 143 . 1 1 28 28 LEU HD12 H 1 0.867 0.03 . 2 . . . . . 20 L HD1 . 27577 1 144 . 1 1 28 28 LEU HD13 H 1 0.867 0.03 . 2 . . . . . 20 L HD1 . 27577 1 145 . 1 1 28 28 LEU HD21 H 1 0.859 0.03 . 2 . . . . . 20 L HD2 . 27577 1 146 . 1 1 28 28 LEU HD22 H 1 0.859 0.03 . 2 . . . . . 20 L HD2 . 27577 1 147 . 1 1 28 28 LEU HD23 H 1 0.859 0.03 . 2 . . . . . 20 L HD2 . 27577 1 148 . 1 1 28 28 LEU C C 13 180.472 0.4 . 1 . . . . . 20 L C . 27577 1 149 . 1 1 28 28 LEU CA C 13 57.328 1.3 . 1 . . . . . 20 L CA . 27577 1 150 . 1 1 28 28 LEU CB C 13 40.526 1.6 . 1 . . . . . 20 L CB . 27577 1 151 . 1 1 28 28 LEU CD1 C 13 25.185 0.2 . 1 . . . . . 20 L CD1 . 27577 1 152 . 1 1 28 28 LEU CD2 C 13 24.195 0.2 . 1 . . . . . 20 L CD2 . 27577 1 153 . 1 1 28 28 LEU N N 15 116.954 0.27 . 1 . . . . . 20 L N . 27577 1 154 . 1 1 29 29 ILE H H 1 8.644 0.03 . 1 . . . . . 21 I NH . 27577 1 155 . 1 1 29 29 ILE HD11 H 1 0.59 0.03 . 1 . . . . . 21 I HD1 . 27577 1 156 . 1 1 29 29 ILE HD12 H 1 0.59 0.03 . 1 . . . . . 21 I HD1 . 27577 1 157 . 1 1 29 29 ILE HD13 H 1 0.59 0.03 . 1 . . . . . 21 I HD1 . 27577 1 158 . 1 1 29 29 ILE C C 13 179.498 0.4 . 1 . . . . . 21 I C . 27577 1 159 . 1 1 29 29 ILE CA C 13 65.453 1.3 . 1 . . . . . 21 I CA . 27577 1 160 . 1 1 29 29 ILE CB C 13 37.774 1.6 . 1 . . . . . 21 I CB . 27577 1 161 . 1 1 29 29 ILE CD1 C 13 13.942 0.2 . 1 . . . . . 21 I CD1 . 27577 1 162 . 1 1 29 29 ILE N N 15 121.088 0.27 . 1 . . . . . 21 I N . 27577 1 163 . 1 1 30 30 SER H H 1 8.87 0.03 . 1 . . . . . 22 S NH . 27577 1 164 . 1 1 30 30 SER C C 13 177.325 0.4 . 1 . . . . . 22 S C . 27577 1 165 . 1 1 30 30 SER CA C 13 61.175 1.3 . 1 . . . . . 22 S CA . 27577 1 166 . 1 1 30 30 SER CB C 13 63.059 1.6 . 1 . . . . . 22 S CB . 27577 1 167 . 1 1 30 30 SER N N 15 118.57 0.27 . 1 . . . . . 22 S N . 27577 1 168 . 1 1 31 31 TYR H H 1 7.86 0.03 . 1 . . . . . 23 Y NH . 27577 1 169 . 1 1 31 31 TYR C C 13 177.04 0.4 . 1 . . . . . 23 Y C . 27577 1 170 . 1 1 31 31 TYR CA C 13 60.483 1.3 . 1 . . . . . 23 Y CA . 27577 1 171 . 1 1 31 31 TYR CB C 13 38.745 1.6 . 1 . . . . . 23 Y CB . 27577 1 172 . 1 1 31 31 TYR N N 15 117.729 0.27 . 1 . . . . . 23 Y N . 27577 1 173 . 1 1 32 32 THR H H 1 7.635 0.03 . 1 . . . . . 24 T NH . 27577 1 174 . 1 1 32 32 THR C C 13 176.779 0.4 . 1 . . . . . 24 T C . 27577 1 175 . 1 1 32 32 THR CA C 13 63.945 1.3 . 1 . . . . . 24 T CA . 27577 1 176 . 1 1 32 32 THR CB C 13 69.395 1.6 . 1 . . . . . 24 T CB . 27577 1 177 . 1 1 32 32 THR N N 15 105.674 0.27 . 1 . . . . . 24 T N . 27577 1 178 . 1 1 33 33 THR H H 1 8.099 0.03 . 1 . . . . . 25 T NH . 27577 1 179 . 1 1 33 33 THR C C 13 175.335 0.4 . 1 . . . . . 25 T C . 27577 1 180 . 1 1 33 33 THR CA C 13 62.009 1.3 . 1 . . . . . 25 T CA . 27577 1 181 . 1 1 33 33 THR CB C 13 71.311 1.6 . 1 . . . . . 25 T CB . 27577 1 182 . 1 1 33 33 THR N N 15 110.139 0.27 . 1 . . . . . 25 T N . 27577 1 183 . 1 1 34 34 ASN H H 1 7.592 0.03 . 1 . . . . . 26 N NH . 27577 1 184 . 1 1 34 34 ASN C C 13 173.138 0.4 . 1 . . . . . 26 N C . 27577 1 185 . 1 1 34 34 ASN CA C 13 54.972 1.3 . 1 . . . . . 26 N CA . 27577 1 186 . 1 1 34 34 ASN CB C 13 37.529 1.6 . 1 . . . . . 26 N CB . 27577 1 187 . 1 1 34 34 ASN N N 15 116.214 0.27 . 1 . . . . . 26 N N . 27577 1 188 . 1 1 35 35 ALA H H 1 7.689 0.03 . 1 . . . . . 27 A NH . 27577 1 189 . 1 1 35 35 ALA C C 13 174.423 0.4 . 1 . . . . . 27 A C . 27577 1 190 . 1 1 35 35 ALA CA C 13 51.169 1.3 . 1 . . . . . 27 A CA . 27577 1 191 . 1 1 35 35 ALA CB C 13 20.405 1.6 . 1 . . . . . 27 A CB . 27577 1 192 . 1 1 35 35 ALA N N 15 120.328 0.27 . 1 . . . . . 27 A N . 27577 1 193 . 1 1 36 36 PHE H H 1 8.338 0.03 . 1 . . . . . 28 F NH . 27577 1 194 . 1 1 36 36 PHE CA C 13 54.872 1.3 . 1 . . . . . 28 F CA . 27577 1 195 . 1 1 36 36 PHE CB C 13 39.364 1.6 . 1 . . . . . 28 F CB . 27577 1 196 . 1 1 36 36 PHE N N 15 123.152 0.27 . 1 . . . . . 28 F N . 27577 1 197 . 1 1 37 37 PRO C C 13 175.39 0.4 . 1 . . . . . 29 P C . 27577 1 198 . 1 1 37 37 PRO CA C 13 62.789 1.3 . 1 . . . . . 29 P CA . 27577 1 199 . 1 1 37 37 PRO CB C 13 30.495 1.6 . 1 . . . . . 29 P CB . 27577 1 200 . 1 1 38 38 GLY H H 1 7.295 0.03 . 1 . . . . . 30 G NH . 27577 1 201 . 1 1 38 38 GLY C C 13 173.942 0.4 . 1 . . . . . 30 G C . 27577 1 202 . 1 1 38 38 GLY CA C 13 44.767 1.3 . 1 . . . . . 30 G CA . 27577 1 203 . 1 1 38 38 GLY N N 15 107.707 0.27 . 1 . . . . . 30 G N . 27577 1 204 . 1 1 39 39 GLU H H 1 8.168 0.03 . 1 . . . . . 31 E NH . 27577 1 205 . 1 1 39 39 GLU C C 13 175.966 0.4 . 1 . . . . . 31 E C . 27577 1 206 . 1 1 39 39 GLU CA C 13 56.949 1.3 . 1 . . . . . 31 E CA . 27577 1 207 . 1 1 39 39 GLU CB C 13 29.68 1.6 . 1 . . . . . 31 E CB . 27577 1 208 . 1 1 39 39 GLU N N 15 119.952 0.27 . 1 . . . . . 31 E N . 27577 1 209 . 1 1 40 40 TYR H H 1 7.802 0.03 . 1 . . . . . 32 Y NH . 27577 1 210 . 1 1 40 40 TYR C C 13 173.844 0.4 . 1 . . . . . 32 Y C . 27577 1 211 . 1 1 40 40 TYR CA C 13 57.092 1.3 . 1 . . . . . 32 Y CA . 27577 1 212 . 1 1 40 40 TYR CB C 13 37.662 1.6 . 1 . . . . . 32 Y CB . 27577 1 213 . 1 1 40 40 TYR N N 15 119.359 0.27 . 1 . . . . . 32 Y N . 27577 1 214 . 1 1 41 41 ILE H H 1 7.706 0.03 . 1 . . . . . 33 I NH . 27577 1 215 . 1 1 41 41 ILE HD11 H 1 0.678 0.03 . 1 . . . . . 33 I HD1 . 27577 1 216 . 1 1 41 41 ILE HD12 H 1 0.678 0.03 . 1 . . . . . 33 I HD1 . 27577 1 217 . 1 1 41 41 ILE HD13 H 1 0.678 0.03 . 1 . . . . . 33 I HD1 . 27577 1 218 . 1 1 41 41 ILE CA C 13 57.559 1.3 . 1 . . . . . 33 I CA . 27577 1 219 . 1 1 41 41 ILE CB C 13 39.075 1.6 . 1 . . . . . 33 I CB . 27577 1 220 . 1 1 41 41 ILE CD1 C 13 14.073 0.2 . 1 . . . . . 33 I CD1 . 27577 1 221 . 1 1 41 41 ILE N N 15 125.559 0.27 . 1 . . . . . 33 I N . 27577 1 222 . 1 1 44 44 VAL HG11 H 1 0.677 0.03 . 2 . . . . . 36 V HG1 . 27577 1 223 . 1 1 44 44 VAL HG12 H 1 0.677 0.03 . 2 . . . . . 36 V HG1 . 27577 1 224 . 1 1 44 44 VAL HG13 H 1 0.677 0.03 . 2 . . . . . 36 V HG1 . 27577 1 225 . 1 1 44 44 VAL HG21 H 1 0.671 0.03 . 2 . . . . . 36 V HG2 . 27577 1 226 . 1 1 44 44 VAL HG22 H 1 0.671 0.03 . 2 . . . . . 36 V HG2 . 27577 1 227 . 1 1 44 44 VAL HG23 H 1 0.671 0.03 . 2 . . . . . 36 V HG2 . 27577 1 228 . 1 1 44 44 VAL CG1 C 13 21.425 0.2 . 1 . . . . . 36 V CG1 . 27577 1 229 . 1 1 44 44 VAL CG2 C 13 19.798 0.2 . 1 . . . . . 36 V CG2 . 27577 1 230 . 1 1 49 49 SER C C 13 172.434 0.4 . 1 . . . . . 41 S C . 27577 1 231 . 1 1 49 49 SER CA C 13 56.609 1.3 . 1 . . . . . 41 S CA . 27577 1 232 . 1 1 49 49 SER CB C 13 64.554 1.6 . 1 . . . . . 41 S CB . 27577 1 233 . 1 1 50 50 ALA H H 1 8.904 0.03 . 1 . . . . . 42 A NH . 27577 1 234 . 1 1 50 50 ALA C C 13 175.119 0.4 . 1 . . . . . 42 A C . 27577 1 235 . 1 1 50 50 ALA CA C 13 50.576 1.3 . 1 . . . . . 42 A CA . 27577 1 236 . 1 1 50 50 ALA CB C 13 21.196 1.6 . 1 . . . . . 42 A CB . 27577 1 237 . 1 1 50 50 ALA N N 15 125.897 0.27 . 1 . . . . . 42 A N . 27577 1 238 . 1 1 51 51 ASN H H 1 8.531 0.03 . 1 . . . . . 43 N NH . 27577 1 239 . 1 1 51 51 ASN C C 13 174.715 0.4 . 1 . . . . . 43 N C . 27577 1 240 . 1 1 51 51 ASN CA C 13 52.385 1.3 . 1 . . . . . 43 N CA . 27577 1 241 . 1 1 51 51 ASN CB C 13 38.546 1.6 . 1 . . . . . 43 N CB . 27577 1 242 . 1 1 51 51 ASN N N 15 121.218 0.27 . 1 . . . . . 43 N N . 27577 1 243 . 1 1 52 52 VAL H H 1 8.947 0.03 . 1 . . . . . 44 V NH . 27577 1 244 . 1 1 52 52 VAL HG11 H 1 0.817 0.03 . 2 . . . . . 44 V HG1 . 27577 1 245 . 1 1 52 52 VAL HG12 H 1 0.817 0.03 . 2 . . . . . 44 V HG1 . 27577 1 246 . 1 1 52 52 VAL HG13 H 1 0.817 0.03 . 2 . . . . . 44 V HG1 . 27577 1 247 . 1 1 52 52 VAL HG21 H 1 0.865 0.03 . 2 . . . . . 44 V HG2 . 27577 1 248 . 1 1 52 52 VAL HG22 H 1 0.865 0.03 . 2 . . . . . 44 V HG2 . 27577 1 249 . 1 1 52 52 VAL HG23 H 1 0.865 0.03 . 2 . . . . . 44 V HG2 . 27577 1 250 . 1 1 52 52 VAL C C 13 174.088 0.4 . 1 . . . . . 44 V C . 27577 1 251 . 1 1 52 52 VAL CA C 13 60.009 1.3 . 1 . . . . . 44 V CA . 27577 1 252 . 1 1 52 52 VAL CB C 13 35.007 1.6 . 1 . . . . . 44 V CB . 27577 1 253 . 1 1 52 52 VAL CG1 C 13 21.203 0.2 . 1 . . . . . 44 V CG1 . 27577 1 254 . 1 1 52 52 VAL CG2 C 13 20.973 0.2 . 1 . . . . . 44 V CG2 . 27577 1 255 . 1 1 52 52 VAL N N 15 122.751 0.27 . 1 . . . . . 44 V N . 27577 1 256 . 1 1 53 53 MET H H 1 8.292 0.03 . 1 . . . . . 45 M NH . 27577 1 257 . 1 1 53 53 MET C C 13 176.144 0.4 . 1 . . . . . 45 M C . 27577 1 258 . 1 1 53 53 MET CA C 13 53.698 1.3 . 1 . . . . . 45 M CA . 27577 1 259 . 1 1 53 53 MET CB C 13 32.632 1.6 . 1 . . . . . 45 M CB . 27577 1 260 . 1 1 53 53 MET N N 15 122.78 0.27 . 1 . . . . . 45 M N . 27577 1 261 . 1 1 54 54 VAL H H 1 8.753 0.03 . 1 . . . . . 46 V NH . 27577 1 262 . 1 1 54 54 VAL HG11 H 1 0.804 0.03 . 2 . . . . . 46 V HG1 . 27577 1 263 . 1 1 54 54 VAL HG12 H 1 0.804 0.03 . 2 . . . . . 46 V HG1 . 27577 1 264 . 1 1 54 54 VAL HG13 H 1 0.804 0.03 . 2 . . . . . 46 V HG1 . 27577 1 265 . 1 1 54 54 VAL HG21 H 1 0.902 0.03 . 2 . . . . . 46 V HG2 . 27577 1 266 . 1 1 54 54 VAL HG22 H 1 0.902 0.03 . 2 . . . . . 46 V HG2 . 27577 1 267 . 1 1 54 54 VAL HG23 H 1 0.902 0.03 . 2 . . . . . 46 V HG2 . 27577 1 268 . 1 1 54 54 VAL C C 13 175.093 0.4 . 1 . . . . . 46 V C . 27577 1 269 . 1 1 54 54 VAL CA C 13 61.22 1.3 . 1 . . . . . 46 V CA . 27577 1 270 . 1 1 54 54 VAL CB C 13 33.503 1.6 . 1 . . . . . 46 V CB . 27577 1 271 . 1 1 54 54 VAL CG1 C 13 20.541 0.2 . 1 . . . . . 46 V CG1 . 27577 1 272 . 1 1 54 54 VAL CG2 C 13 21.946 0.2 . 1 . . . . . 46 V CG2 . 27577 1 273 . 1 1 54 54 VAL N N 15 125.738 0.27 . 1 . . . . . 46 V N . 27577 1 274 . 1 1 55 55 ASP H H 1 9.157 0.03 . 1 . . . . . 47 D NH . 27577 1 275 . 1 1 55 55 ASP C C 13 176.187 0.4 . 1 . . . . . 47 D C . 27577 1 276 . 1 1 55 55 ASP CA C 13 55.031 1.3 . 1 . . . . . 47 D CA . 27577 1 277 . 1 1 55 55 ASP CB C 13 38.689 1.6 . 1 . . . . . 47 D CB . 27577 1 278 . 1 1 55 55 ASP N N 15 127.163 0.27 . 1 . . . . . 47 D N . 27577 1 279 . 1 1 56 56 GLY H H 1 8.389 0.03 . 1 . . . . . 48 G NH . 27577 1 280 . 1 1 56 56 GLY C C 13 173.651 0.4 . 1 . . . . . 48 G C . 27577 1 281 . 1 1 56 56 GLY CA C 13 44.921 1.3 . 1 . . . . . 48 G CA . 27577 1 282 . 1 1 56 56 GLY N N 15 102.084 0.27 . 1 . . . . . 48 G N . 27577 1 283 . 1 1 57 57 LYS H H 1 7.976 0.03 . 1 . . . . . 49 K NH . 27577 1 284 . 1 1 57 57 LYS CA C 13 52.27 1.3 . 1 . . . . . 49 K CA . 27577 1 285 . 1 1 57 57 LYS CB C 13 32.719 1.6 . 1 . . . . . 49 K CB . 27577 1 286 . 1 1 57 57 LYS N N 15 122.098 0.27 . 1 . . . . . 49 K N . 27577 1 287 . 1 1 58 58 PRO C C 13 176.722 0.4 . 1 . . . . . 50 P C . 27577 1 288 . 1 1 58 58 PRO CA C 13 62.266 1.3 . 1 . . . . . 50 P CA . 27577 1 289 . 1 1 58 58 PRO CB C 13 31.237 1.6 . 1 . . . . . 50 P CB . 27577 1 290 . 1 1 59 59 VAL H H 1 9.036 0.03 . 1 . . . . . 51 V NH . 27577 1 291 . 1 1 59 59 VAL HG11 H 1 0.887 0.03 . 2 . . . . . 51 V HG1 . 27577 1 292 . 1 1 59 59 VAL HG12 H 1 0.887 0.03 . 2 . . . . . 51 V HG1 . 27577 1 293 . 1 1 59 59 VAL HG13 H 1 0.887 0.03 . 2 . . . . . 51 V HG1 . 27577 1 294 . 1 1 59 59 VAL HG21 H 1 0.849 0.03 . 2 . . . . . 51 V HG2 . 27577 1 295 . 1 1 59 59 VAL HG22 H 1 0.849 0.03 . 2 . . . . . 51 V HG2 . 27577 1 296 . 1 1 59 59 VAL HG23 H 1 0.849 0.03 . 2 . . . . . 51 V HG2 . 27577 1 297 . 1 1 59 59 VAL C C 13 174.165 0.4 . 1 . . . . . 51 V C . 27577 1 298 . 1 1 59 59 VAL CA C 13 60.261 1.3 . 1 . . . . . 51 V CA . 27577 1 299 . 1 1 59 59 VAL CB C 13 35.072 1.6 . 1 . . . . . 51 V CB . 27577 1 300 . 1 1 59 59 VAL CG1 C 13 21.345 0.2 . 1 . . . . . 51 V CG1 . 27577 1 301 . 1 1 59 59 VAL CG2 C 13 20.112 0.2 . 1 . . . . . 51 V CG2 . 27577 1 302 . 1 1 59 59 VAL N N 15 121.982 0.27 . 1 . . . . . 51 V N . 27577 1 303 . 1 1 60 60 ASN H H 1 8.578 0.03 . 1 . . . . . 52 N NH . 27577 1 304 . 1 1 60 60 ASN C C 13 173.276 0.4 . 1 . . . . . 52 N C . 27577 1 305 . 1 1 60 60 ASN CA C 13 52.013 1.3 . 1 . . . . . 52 N CA . 27577 1 306 . 1 1 60 60 ASN CB C 13 38.832 1.6 . 1 . . . . . 52 N CB . 27577 1 307 . 1 1 60 60 ASN N N 15 123.807 0.27 . 1 . . . . . 52 N N . 27577 1 308 . 1 1 61 61 LEU H H 1 9.156 0.03 . 1 . . . . . 53 L NH . 27577 1 309 . 1 1 61 61 LEU HD11 H 1 0.846 0.03 . 2 . . . . . 53 L HD1 . 27577 1 310 . 1 1 61 61 LEU HD12 H 1 0.846 0.03 . 2 . . . . . 53 L HD1 . 27577 1 311 . 1 1 61 61 LEU HD13 H 1 0.846 0.03 . 2 . . . . . 53 L HD1 . 27577 1 312 . 1 1 61 61 LEU HD21 H 1 0.982 0.03 . 2 . . . . . 53 L HD2 . 27577 1 313 . 1 1 61 61 LEU HD22 H 1 0.982 0.03 . 2 . . . . . 53 L HD2 . 27577 1 314 . 1 1 61 61 LEU HD23 H 1 0.982 0.03 . 2 . . . . . 53 L HD2 . 27577 1 315 . 1 1 61 61 LEU C C 13 174.141 0.4 . 1 . . . . . 53 L C . 27577 1 316 . 1 1 61 61 LEU CA C 13 53.785 1.3 . 1 . . . . . 53 L CA . 27577 1 317 . 1 1 61 61 LEU CB C 13 43.283 1.6 . 1 . . . . . 53 L CB . 27577 1 318 . 1 1 61 61 LEU CD1 C 13 23.225 0.2 . 1 . . . . . 53 L CD1 . 27577 1 319 . 1 1 61 61 LEU CD2 C 13 26.52 0.2 . 1 . . . . . 53 L CD2 . 27577 1 320 . 1 1 61 61 LEU N N 15 129.358 0.27 . 1 . . . . . 53 L N . 27577 1 321 . 1 1 62 62 GLY H H 1 9.544 0.03 . 1 . . . . . 54 G NH . 27577 1 322 . 1 1 62 62 GLY C C 13 172.749 0.4 . 1 . . . . . 54 G C . 27577 1 323 . 1 1 62 62 GLY CA C 13 44.844 1.3 . 1 . . . . . 54 G CA . 27577 1 324 . 1 1 62 62 GLY N N 15 116.52 0.27 . 1 . . . . . 54 G N . 27577 1 325 . 1 1 63 63 LEU H H 1 8.813 0.03 . 1 . . . . . 55 L NH . 27577 1 326 . 1 1 63 63 LEU HD11 H 1 0.684 0.03 . 2 . . . . . 55 L HD1 . 27577 1 327 . 1 1 63 63 LEU HD12 H 1 0.684 0.03 . 2 . . . . . 55 L HD1 . 27577 1 328 . 1 1 63 63 LEU HD13 H 1 0.684 0.03 . 2 . . . . . 55 L HD1 . 27577 1 329 . 1 1 63 63 LEU HD21 H 1 0.863 0.03 . 2 . . . . . 55 L HD2 . 27577 1 330 . 1 1 63 63 LEU HD22 H 1 0.863 0.03 . 2 . . . . . 55 L HD2 . 27577 1 331 . 1 1 63 63 LEU HD23 H 1 0.863 0.03 . 2 . . . . . 55 L HD2 . 27577 1 332 . 1 1 63 63 LEU C C 13 175.986 0.4 . 1 . . . . . 55 L C . 27577 1 333 . 1 1 63 63 LEU CA C 13 53.638 1.3 . 1 . . . . . 55 L CA . 27577 1 334 . 1 1 63 63 LEU CB C 13 43.893 1.6 . 1 . . . . . 55 L CB . 27577 1 335 . 1 1 63 63 LEU CD1 C 13 25.259 0.2 . 1 . . . . . 55 L CD1 . 27577 1 336 . 1 1 63 63 LEU CD2 C 13 24.393 0.2 . 1 . . . . . 55 L CD2 . 27577 1 337 . 1 1 63 63 LEU N N 15 125.487 0.27 . 1 . . . . . 55 L N . 27577 1 338 . 1 1 64 64 TRP H H 1 9.079 0.03 . 1 . . . . . 56 W HH2 . 27577 1 339 . 1 1 64 64 TRP HE1 H 1 10.382 0.03 . 1 . . . . . 56 W HE1 . 27577 1 340 . 1 1 64 64 TRP CA C 13 56.677 1.3 . 1 . . . . . 56 W CA . 27577 1 341 . 1 1 64 64 TRP CB C 13 29.802 1.6 . 1 . . . . . 56 W CB . 27577 1 342 . 1 1 64 64 TRP N N 15 125.51 0.27 . 1 . . . . . 56 W N . 27577 1 343 . 1 1 64 64 TRP NE1 N 15 128.854 0.27 . 1 . . . . . 56 W NE1 . 27577 1 344 . 1 1 65 65 ASP CA C 13 51.545 1.3 . 1 . . . . . 57 D CA . 27577 1 345 . 1 1 65 65 ASP CB C 13 42.306 1.6 . 1 . . . . . 57 D CB . 27577 1 346 . 1 1 66 66 THR H H 1 8.429 0.03 . 1 . . . . . 58 T NH . 27577 1 347 . 1 1 66 66 THR CA C 13 60.249 1.3 . 1 . . . . . 58 T CA . 27577 1 348 . 1 1 66 66 THR CB C 13 73.858 1.6 . 1 . . . . . 58 T CB . 27577 1 349 . 1 1 66 66 THR N N 15 109.635 0.27 . 1 . . . . . 58 T N . 27577 1 350 . 1 1 67 67 ALA H H 1 8.44 0.03 . 1 . . . . . 59 A NH . 27577 1 351 . 1 1 67 67 ALA CA C 13 50.196 1.3 . 1 . . . . . 59 A CA . 27577 1 352 . 1 1 67 67 ALA CB C 13 18.33 1.6 . 1 . . . . . 59 A CB . 27577 1 353 . 1 1 67 67 ALA N N 15 122.781 0.27 . 1 . . . . . 59 A N . 27577 1 354 . 1 1 70 70 GLU C C 13 178.412 0.4 . 1 . . . . . 62 E C . 27577 1 355 . 1 1 70 70 GLU CA C 13 58.256 1.3 . 1 . . . . . 62 E CA . 27577 1 356 . 1 1 70 70 GLU CB C 13 28.448 1.6 . 1 . . . . . 62 E CB . 27577 1 357 . 1 1 71 71 ASP H H 1 8.616 0.03 . 1 . . . . . 63 D NH . 27577 1 358 . 1 1 71 71 ASP C C 13 177.008 0.4 . 1 . . . . . 63 D C . 27577 1 359 . 1 1 71 71 ASP CA C 13 55.54 1.3 . 1 . . . . . 63 D CA . 27577 1 360 . 1 1 71 71 ASP CB C 13 39.079 1.6 . 1 . . . . . 63 D CB . 27577 1 361 . 1 1 71 71 ASP N N 15 117.374 0.27 . 1 . . . . . 63 D N . 27577 1 362 . 1 1 72 72 TYR H H 1 8.037 0.03 . 1 . . . . . 64 Y NH . 27577 1 363 . 1 1 72 72 TYR C C 13 175.026 0.4 . 1 . . . . . 64 Y C . 27577 1 364 . 1 1 72 72 TYR CA C 13 58.169 1.3 . 1 . . . . . 64 Y CA . 27577 1 365 . 1 1 72 72 TYR CB C 13 38.169 1.6 . 1 . . . . . 64 Y CB . 27577 1 366 . 1 1 72 72 TYR N N 15 117.069 0.27 . 1 . . . . . 64 Y N . 27577 1 367 . 1 1 73 73 ASP H H 1 8.024 0.03 . 1 . . . . . 65 D NH . 27577 1 368 . 1 1 73 73 ASP N N 15 122.273 0.27 . 1 . . . . . 65 D N . 27577 1 369 . 1 1 75 75 LEU HD11 H 1 0.872 0.03 . 2 . . . . . 67 L HD1 . 27577 1 370 . 1 1 75 75 LEU HD12 H 1 0.872 0.03 . 2 . . . . . 67 L HD1 . 27577 1 371 . 1 1 75 75 LEU HD13 H 1 0.872 0.03 . 2 . . . . . 67 L HD1 . 27577 1 372 . 1 1 75 75 LEU HD21 H 1 0.862 0.03 . 2 . . . . . 67 L HD2 . 27577 1 373 . 1 1 75 75 LEU HD22 H 1 0.862 0.03 . 2 . . . . . 67 L HD2 . 27577 1 374 . 1 1 75 75 LEU HD23 H 1 0.862 0.03 . 2 . . . . . 67 L HD2 . 27577 1 375 . 1 1 75 75 LEU CD1 C 13 24.902 0.2 . 1 . . . . . 67 L CD1 . 27577 1 376 . 1 1 75 75 LEU CD2 C 13 23.09 0.2 . 1 . . . . . 67 L CD2 . 27577 1 377 . 1 1 77 77 PRO C C 13 178.33 0.4 . 1 . . . . . 69 P C . 27577 1 378 . 1 1 77 77 PRO CA C 13 63.481 1.3 . 1 . . . . . 69 P CA . 27577 1 379 . 1 1 77 77 PRO CB C 13 29.259 1.6 . 1 . . . . . 69 P CB . 27577 1 380 . 1 1 78 78 LEU H H 1 7.429 0.03 . 1 . . . . . 70 L NH . 27577 1 381 . 1 1 78 78 LEU HD11 H 1 0.981 0.03 . 2 . . . . . 70 L HD1 . 27577 1 382 . 1 1 78 78 LEU HD12 H 1 0.981 0.03 . 2 . . . . . 70 L HD1 . 27577 1 383 . 1 1 78 78 LEU HD13 H 1 0.981 0.03 . 2 . . . . . 70 L HD1 . 27577 1 384 . 1 1 78 78 LEU HD21 H 1 0.864 0.03 . 2 . . . . . 70 L HD2 . 27577 1 385 . 1 1 78 78 LEU HD22 H 1 0.864 0.03 . 2 . . . . . 70 L HD2 . 27577 1 386 . 1 1 78 78 LEU HD23 H 1 0.864 0.03 . 2 . . . . . 70 L HD2 . 27577 1 387 . 1 1 78 78 LEU C C 13 178.942 0.4 . 1 . . . . . 70 L C . 27577 1 388 . 1 1 78 78 LEU CA C 13 56.788 1.3 . 1 . . . . . 70 L CA . 27577 1 389 . 1 1 78 78 LEU CB C 13 39.44 1.6 . 1 . . . . . 70 L CB . 27577 1 390 . 1 1 78 78 LEU CD1 C 13 25.209 0.2 . 1 . . . . . 70 L CD1 . 27577 1 391 . 1 1 78 78 LEU CD2 C 13 22.128 0.2 . 1 . . . . . 70 L CD2 . 27577 1 392 . 1 1 78 78 LEU N N 15 118.455 0.27 . 1 . . . . . 70 L N . 27577 1 393 . 1 1 79 79 SER H H 1 7.844 0.03 . 1 . . . . . 71 S NH . 27577 1 394 . 1 1 79 79 SER C C 13 174.347 0.4 . 1 . . . . . 71 S C . 27577 1 395 . 1 1 79 79 SER CA C 13 59.394 1.3 . 1 . . . . . 71 S CA . 27577 1 396 . 1 1 79 79 SER CB C 13 63.251 1.6 . 1 . . . . . 71 S CB . 27577 1 397 . 1 1 79 79 SER N N 15 111.819 0.27 . 1 . . . . . 71 S N . 27577 1 398 . 1 1 80 80 TYR H H 1 7.3 0.03 . 1 . . . . . 72 Y NH . 27577 1 399 . 1 1 80 80 TYR CA C 13 56.162 1.3 . 1 . . . . . 72 Y CA . 27577 1 400 . 1 1 80 80 TYR CB C 13 34.575 1.6 . 1 . . . . . 72 Y CB . 27577 1 401 . 1 1 80 80 TYR N N 15 120.251 0.27 . 1 . . . . . 72 Y N . 27577 1 402 . 1 1 83 83 THR C C 13 173.877 0.4 . 1 . . . . . 75 T C . 27577 1 403 . 1 1 84 84 ASP H H 1 8.781 0.03 . 1 . . . . . 76 D NH . 27577 1 404 . 1 1 84 84 ASP C C 13 174.783 0.4 . 1 . . . . . 76 D C . 27577 1 405 . 1 1 84 84 ASP CA C 13 56.252 1.3 . 1 . . . . . 76 D CA . 27577 1 406 . 1 1 84 84 ASP CB C 13 43.39 1.6 . 1 . . . . . 76 D CB . 27577 1 407 . 1 1 84 84 ASP N N 15 124.306 0.27 . 1 . . . . . 76 D N . 27577 1 408 . 1 1 85 85 VAL H H 1 7.436 0.03 . 1 . . . . . 77 V NH . 27577 1 409 . 1 1 85 85 VAL HG11 H 1 0.644 0.03 . 2 . . . . . 77 V HG1 . 27577 1 410 . 1 1 85 85 VAL HG12 H 1 0.644 0.03 . 2 . . . . . 77 V HG1 . 27577 1 411 . 1 1 85 85 VAL HG13 H 1 0.644 0.03 . 2 . . . . . 77 V HG1 . 27577 1 412 . 1 1 85 85 VAL HG21 H 1 0.837 0.03 . 2 . . . . . 77 V HG2 . 27577 1 413 . 1 1 85 85 VAL HG22 H 1 0.837 0.03 . 2 . . . . . 77 V HG2 . 27577 1 414 . 1 1 85 85 VAL HG23 H 1 0.837 0.03 . 2 . . . . . 77 V HG2 . 27577 1 415 . 1 1 85 85 VAL C C 13 171.365 0.4 . 1 . . . . . 77 V C . 27577 1 416 . 1 1 85 85 VAL CA C 13 60.105 1.3 . 1 . . . . . 77 V CA . 27577 1 417 . 1 1 85 85 VAL CB C 13 31.866 1.6 . 1 . . . . . 77 V CB . 27577 1 418 . 1 1 85 85 VAL CG1 C 13 17.277 0.2 . 1 . . . . . 77 V CG1 . 27577 1 419 . 1 1 85 85 VAL CG2 C 13 20.165 0.2 . 1 . . . . . 77 V CG2 . 27577 1 420 . 1 1 85 85 VAL N N 15 116.072 0.27 . 1 . . . . . 77 V N . 27577 1 421 . 1 1 86 86 PHE H H 1 8.456 0.03 . 1 . . . . . 78 F NH . 27577 1 422 . 1 1 86 86 PHE C C 13 175.874 0.4 . 1 . . . . . 78 F C . 27577 1 423 . 1 1 86 86 PHE CA C 13 56.899 1.3 . 1 . . . . . 78 F CA . 27577 1 424 . 1 1 86 86 PHE CB C 13 42.353 1.6 . 1 . . . . . 78 F CB . 27577 1 425 . 1 1 86 86 PHE N N 15 122.854 0.27 . 1 . . . . . 78 F N . 27577 1 426 . 1 1 87 87 LEU H H 1 8.832 0.03 . 1 . . . . . 79 L NH . 27577 1 427 . 1 1 87 87 LEU HD11 H 1 0.275 0.03 . 2 . . . . . 79 L HD1 . 27577 1 428 . 1 1 87 87 LEU HD12 H 1 0.275 0.03 . 2 . . . . . 79 L HD1 . 27577 1 429 . 1 1 87 87 LEU HD13 H 1 0.275 0.03 . 2 . . . . . 79 L HD1 . 27577 1 430 . 1 1 87 87 LEU HD21 H 1 0.344 0.03 . 2 . . . . . 79 L HD2 . 27577 1 431 . 1 1 87 87 LEU HD22 H 1 0.344 0.03 . 2 . . . . . 79 L HD2 . 27577 1 432 . 1 1 87 87 LEU HD23 H 1 0.344 0.03 . 2 . . . . . 79 L HD2 . 27577 1 433 . 1 1 87 87 LEU C C 13 176.432 0.4 . 1 . . . . . 79 L C . 27577 1 434 . 1 1 87 87 LEU CA C 13 53.152 1.3 . 1 . . . . . 79 L CA . 27577 1 435 . 1 1 87 87 LEU CB C 13 40.761 1.6 . 1 . . . . . 79 L CB . 27577 1 436 . 1 1 87 87 LEU CD1 C 13 25.326 0.2 . 1 . . . . . 79 L CD1 . 27577 1 437 . 1 1 87 87 LEU CD2 C 13 23.329 0.2 . 1 . . . . . 79 L CD2 . 27577 1 438 . 1 1 87 87 LEU N N 15 119.45 0.27 . 1 . . . . . 79 L N . 27577 1 439 . 1 1 88 88 ILE H H 1 8.634 0.03 . 1 . . . . . 80 I NH . 27577 1 440 . 1 1 88 88 ILE HD11 H 1 0.819 0.03 . 1 . . . . . 80 I HD1 . 27577 1 441 . 1 1 88 88 ILE HD12 H 1 0.819 0.03 . 1 . . . . . 80 I HD1 . 27577 1 442 . 1 1 88 88 ILE HD13 H 1 0.819 0.03 . 1 . . . . . 80 I HD1 . 27577 1 443 . 1 1 88 88 ILE C C 13 174.829 0.4 . 1 . . . . . 80 I C . 27577 1 444 . 1 1 88 88 ILE CA C 13 60.803 1.3 . 1 . . . . . 80 I CA . 27577 1 445 . 1 1 88 88 ILE CB C 13 37.425 1.6 . 1 . . . . . 80 I CB . 27577 1 446 . 1 1 88 88 ILE CD1 C 13 13.425 0.2 . 1 . . . . . 80 I CD1 . 27577 1 447 . 1 1 88 88 ILE N N 15 121.847 0.27 . 1 . . . . . 80 I N . 27577 1 448 . 1 1 89 89 CYS H H 1 8.799 0.03 . 1 . . . . . 81 C NH . 27577 1 449 . 1 1 89 89 CYS C C 13 174.064 0.4 . 1 . . . . . 81 C C . 27577 1 450 . 1 1 89 89 CYS CA C 13 56.775 1.3 . 1 . . . . . 81 C CA . 27577 1 451 . 1 1 89 89 CYS CB C 13 30.07 1.6 . 1 . . . . . 81 C CB . 27577 1 452 . 1 1 89 89 CYS N N 15 123.59 0.27 . 1 . . . . . 81 C N . 27577 1 453 . 1 1 90 90 PHE H H 1 8.884 0.03 . 1 . . . . . 82 F NH . 27577 1 454 . 1 1 90 90 PHE C C 13 171.074 0.4 . 1 . . . . . 82 F C . 27577 1 455 . 1 1 90 90 PHE CA C 13 56.213 1.3 . 1 . . . . . 82 F CA . 27577 1 456 . 1 1 90 90 PHE CB C 13 39.89 1.6 . 1 . . . . . 82 F CB . 27577 1 457 . 1 1 90 90 PHE N N 15 118.246 0.27 . 1 . . . . . 82 F N . 27577 1 458 . 1 1 91 91 SER H H 1 8.245 0.03 . 1 . . . . . 83 S NH . 27577 1 459 . 1 1 91 91 SER C C 13 177.124 0.4 . 1 . . . . . 83 S C . 27577 1 460 . 1 1 91 91 SER CA C 13 54.275 1.3 . 1 . . . . . 83 S CA . 27577 1 461 . 1 1 91 91 SER CB C 13 63.293 1.6 . 1 . . . . . 83 S CB . 27577 1 462 . 1 1 91 91 SER N N 15 113.388 0.27 . 1 . . . . . 83 S N . 27577 1 463 . 1 1 92 92 LEU H H 1 8.878 0.03 . 1 . . . . . 84 L NH . 27577 1 464 . 1 1 92 92 LEU HD11 H 1 0.59 0.03 . 2 . . . . . 84 L HD1 . 27577 1 465 . 1 1 92 92 LEU HD12 H 1 0.59 0.03 . 2 . . . . . 84 L HD1 . 27577 1 466 . 1 1 92 92 LEU HD13 H 1 0.59 0.03 . 2 . . . . . 84 L HD1 . 27577 1 467 . 1 1 92 92 LEU HD21 H 1 1.067 0.03 . 2 . . . . . 84 L HD2 . 27577 1 468 . 1 1 92 92 LEU HD22 H 1 1.067 0.03 . 2 . . . . . 84 L HD2 . 27577 1 469 . 1 1 92 92 LEU HD23 H 1 1.067 0.03 . 2 . . . . . 84 L HD2 . 27577 1 470 . 1 1 92 92 LEU C C 13 176.69 0.4 . 1 . . . . . 84 L C . 27577 1 471 . 1 1 92 92 LEU CA C 13 57.325 1.3 . 1 . . . . . 84 L CA . 27577 1 472 . 1 1 92 92 LEU CB C 13 41.726 1.6 . 1 . . . . . 84 L CB . 27577 1 473 . 1 1 92 92 LEU CD1 C 13 25.683 0.2 . 1 . . . . . 84 L CD1 . 27577 1 474 . 1 1 92 92 LEU CD2 C 13 23.256 0.2 . 1 . . . . . 84 L CD2 . 27577 1 475 . 1 1 92 92 LEU N N 15 128.182 0.27 . 1 . . . . . 84 L N . 27577 1 476 . 1 1 93 93 VAL H H 1 7.43 0.03 . 1 . . . . . 85 V NH . 27577 1 477 . 1 1 93 93 VAL HG11 H 1 0.624 0.03 . 2 . . . . . 85 V HG1 . 27577 1 478 . 1 1 93 93 VAL HG12 H 1 0.624 0.03 . 2 . . . . . 85 V HG1 . 27577 1 479 . 1 1 93 93 VAL HG13 H 1 0.624 0.03 . 2 . . . . . 85 V HG1 . 27577 1 480 . 1 1 93 93 VAL HG21 H 1 0.67 0.03 . 2 . . . . . 85 V HG2 . 27577 1 481 . 1 1 93 93 VAL HG22 H 1 0.67 0.03 . 2 . . . . . 85 V HG2 . 27577 1 482 . 1 1 93 93 VAL HG23 H 1 0.67 0.03 . 2 . . . . . 85 V HG2 . 27577 1 483 . 1 1 93 93 VAL C C 13 173.955 0.4 . 1 . . . . . 85 V C . 27577 1 484 . 1 1 93 93 VAL CA C 13 58.779 1.3 . 1 . . . . . 85 V CA . 27577 1 485 . 1 1 93 93 VAL CB C 13 29.494 1.6 . 1 . . . . . 85 V CB . 27577 1 486 . 1 1 93 93 VAL CG1 C 13 21.039 0.2 . 1 . . . . . 85 V CG1 . 27577 1 487 . 1 1 93 93 VAL CG2 C 13 18.101 0.2 . 1 . . . . . 85 V CG2 . 27577 1 488 . 1 1 93 93 VAL N N 15 103.209 0.27 . 1 . . . . . 85 V N . 27577 1 489 . 1 1 94 94 SER H H 1 7.742 0.03 . 1 . . . . . 86 S NH . 27577 1 490 . 1 1 94 94 SER CA C 13 53.766 1.3 . 1 . . . . . 86 S CA . 27577 1 491 . 1 1 94 94 SER CB C 13 62.35 1.6 . 1 . . . . . 86 S CB . 27577 1 492 . 1 1 94 94 SER N N 15 112.226 0.27 . 1 . . . . . 86 S N . 27577 1 493 . 1 1 96 96 ALA C C 13 180.138 0.4 . 1 . . . . . 88 A C . 27577 1 494 . 1 1 96 96 ALA CA C 13 55.293 1.3 . 1 . . . . . 88 A CA . 27577 1 495 . 1 1 96 96 ALA CB C 13 17.414 1.6 . 1 . . . . . 88 A CB . 27577 1 496 . 1 1 97 97 SER H H 1 8.001 0.03 . 1 . . . . . 89 S NH . 27577 1 497 . 1 1 97 97 SER C C 13 176.321 0.4 . 1 . . . . . 89 S C . 27577 1 498 . 1 1 97 97 SER CA C 13 60.887 1.3 . 1 . . . . . 89 S CA . 27577 1 499 . 1 1 97 97 SER CB C 13 63.48 1.6 . 1 . . . . . 89 S CB . 27577 1 500 . 1 1 97 97 SER N N 15 115.122 0.27 . 1 . . . . . 89 S N . 27577 1 501 . 1 1 98 98 PHE H H 1 7.455 0.03 . 1 . . . . . 90 F NH . 27577 1 502 . 1 1 98 98 PHE C C 13 177.526 0.4 . 1 . . . . . 90 F C . 27577 1 503 . 1 1 98 98 PHE CA C 13 59.088 1.3 . 1 . . . . . 90 F CA . 27577 1 504 . 1 1 98 98 PHE CB C 13 38.784 1.6 . 1 . . . . . 90 F CB . 27577 1 505 . 1 1 98 98 PHE N N 15 125.157 0.27 . 1 . . . . . 90 F N . 27577 1 506 . 1 1 99 99 GLU H H 1 8.25 0.03 . 1 . . . . . 91 E NH . 27577 1 507 . 1 1 99 99 GLU C C 13 180.227 0.4 . 1 . . . . . 91 E C . 27577 1 508 . 1 1 99 99 GLU CA C 13 58.672 1.3 . 1 . . . . . 91 E CA . 27577 1 509 . 1 1 99 99 GLU CB C 13 27.885 1.6 . 1 . . . . . 91 E CB . 27577 1 510 . 1 1 99 99 GLU N N 15 119.391 0.27 . 1 . . . . . 91 E N . 27577 1 511 . 1 1 100 100 ASN H H 1 7.945 0.03 . 1 . . . . . 92 N NH . 27577 1 512 . 1 1 100 100 ASN C C 13 178.62 0.4 . 1 . . . . . 92 N C . 27577 1 513 . 1 1 100 100 ASN CA C 13 54.183 1.3 . 1 . . . . . 92 N CA . 27577 1 514 . 1 1 100 100 ASN CB C 13 37.526 1.6 . 1 . . . . . 92 N CB . 27577 1 515 . 1 1 100 100 ASN N N 15 114.661 0.27 . 1 . . . . . 92 N N . 27577 1 516 . 1 1 101 101 VAL H H 1 8.113 0.03 . 1 . . . . . 93 V NH . 27577 1 517 . 1 1 101 101 VAL HG11 H 1 0.878 0.03 . 2 . . . . . 93 V HG1 . 27577 1 518 . 1 1 101 101 VAL HG12 H 1 0.878 0.03 . 2 . . . . . 93 V HG1 . 27577 1 519 . 1 1 101 101 VAL HG13 H 1 0.878 0.03 . 2 . . . . . 93 V HG1 . 27577 1 520 . 1 1 101 101 VAL HG21 H 1 1.291 0.03 . 2 . . . . . 93 V HG2 . 27577 1 521 . 1 1 101 101 VAL HG22 H 1 1.291 0.03 . 2 . . . . . 93 V HG2 . 27577 1 522 . 1 1 101 101 VAL HG23 H 1 1.291 0.03 . 2 . . . . . 93 V HG2 . 27577 1 523 . 1 1 101 101 VAL C C 13 175.355 0.4 . 1 . . . . . 93 V C . 27577 1 524 . 1 1 101 101 VAL CA C 13 68.23 1.3 . 1 . . . . . 93 V CA . 27577 1 525 . 1 1 101 101 VAL CB C 13 30.105 1.6 . 1 . . . . . 93 V CB . 27577 1 526 . 1 1 101 101 VAL CG1 C 13 21.613 0.2 . 1 . . . . . 93 V CG1 . 27577 1 527 . 1 1 101 101 VAL CG2 C 13 22.646 0.2 . 1 . . . . . 93 V CG2 . 27577 1 528 . 1 1 101 101 VAL N N 15 124.567 0.27 . 1 . . . . . 93 V N . 27577 1 529 . 1 1 102 102 ARG H H 1 6.426 0.03 . 1 . . . . . 94 R NH . 27577 1 530 . 1 1 102 102 ARG CA C 13 57.814 1.3 . 1 . . . . . 94 R CA . 27577 1 531 . 1 1 102 102 ARG CB C 13 29.827 1.6 . 1 . . . . . 94 R CB . 27577 1 532 . 1 1 102 102 ARG N N 15 115.365 0.27 . 1 . . . . . 94 R N . 27577 1 533 . 1 1 103 103 ALA H H 1 7.839 0.03 . 1 . . . . . 95 A NH . 27577 1 534 . 1 1 103 103 ALA C C 13 177.473 0.4 . 1 . . . . . 95 A C . 27577 1 535 . 1 1 103 103 ALA CA C 13 53.841 1.3 . 1 . . . . . 95 A CA . 27577 1 536 . 1 1 103 103 ALA CB C 13 18.959 1.6 . 1 . . . . . 95 A CB . 27577 1 537 . 1 1 103 103 ALA N N 15 116.953 0.27 . 1 . . . . . 95 A N . 27577 1 538 . 1 1 104 104 LYS H H 1 7.971 0.03 . 1 . . . . . 96 K NH . 27577 1 539 . 1 1 104 104 LYS C C 13 177.325 0.4 . 1 . . . . . 96 K C . 27577 1 540 . 1 1 104 104 LYS CA C 13 56.882 1.3 . 1 . . . . . 96 K CA . 27577 1 541 . 1 1 104 104 LYS CB C 13 34.519 1.6 . 1 . . . . . 96 K CB . 27577 1 542 . 1 1 104 104 LYS N N 15 114.741 0.27 . 1 . . . . . 96 K N . 27577 1 543 . 1 1 105 105 TRP H H 1 7.848 0.03 . 1 . . . . . 97 W HH2 . 27577 1 544 . 1 1 105 105 TRP HE1 H 1 11.444 0.03 . 1 . . . . . 97 W HE1 . 27577 1 545 . 1 1 105 105 TRP C C 13 176.603 0.4 . 1 . . . . . 97 W C . 27577 1 546 . 1 1 105 105 TRP CA C 13 60.227 1.3 . 1 . . . . . 97 W CA . 27577 1 547 . 1 1 105 105 TRP CB C 13 30.714 1.6 . 1 . . . . . 97 W CB . 27577 1 548 . 1 1 105 105 TRP N N 15 120.132 0.27 . 1 . . . . . 97 W N . 27577 1 549 . 1 1 105 105 TRP NE1 N 15 132.551 0.27 . 1 . . . . . 97 W NE1 . 27577 1 550 . 1 1 106 106 TYR H H 1 9.087 0.03 . 1 . . . . . 98 Y NH . 27577 1 551 . 1 1 106 106 TYR CA C 13 61.43 1.3 . 1 . . . . . 98 Y CA . 27577 1 552 . 1 1 106 106 TYR CB C 13 35.635 1.6 . 1 . . . . . 98 Y CB . 27577 1 553 . 1 1 106 106 TYR N N 15 117.491 0.27 . 1 . . . . . 98 Y N . 27577 1 554 . 1 1 107 107 PRO C C 13 179.044 0.4 . 1 . . . . . 99 P C . 27577 1 555 . 1 1 107 107 PRO CA C 13 65.325 1.3 . 1 . . . . . 99 P CA . 27577 1 556 . 1 1 107 107 PRO CB C 13 29.358 1.6 . 1 . . . . . 99 P CB . 27577 1 557 . 1 1 108 108 GLU H H 1 7.521 0.03 . 1 . . . . . 100 E NH . 27577 1 558 . 1 1 108 108 GLU C C 13 178.62 0.4 . 1 . . . . . 100 E C . 27577 1 559 . 1 1 108 108 GLU CA C 13 60.327 1.3 . 1 . . . . . 100 E CA . 27577 1 560 . 1 1 108 108 GLU CB C 13 29.438 1.6 . 1 . . . . . 100 E CB . 27577 1 561 . 1 1 108 108 GLU N N 15 117.438 0.27 . 1 . . . . . 100 E N . 27577 1 562 . 1 1 109 109 VAL H H 1 8.406 0.03 . 1 . . . . . 101 V NH . 27577 1 563 . 1 1 109 109 VAL HG11 H 1 -0.077 0.03 . 2 . . . . . 101 V HG1 . 27577 1 564 . 1 1 109 109 VAL HG12 H 1 -0.077 0.03 . 2 . . . . . 101 V HG1 . 27577 1 565 . 1 1 109 109 VAL HG13 H 1 -0.077 0.03 . 2 . . . . . 101 V HG1 . 27577 1 566 . 1 1 109 109 VAL HG21 H 1 0.466 0.03 . 2 . . . . . 101 V HG2 . 27577 1 567 . 1 1 109 109 VAL HG22 H 1 0.466 0.03 . 2 . . . . . 101 V HG2 . 27577 1 568 . 1 1 109 109 VAL HG23 H 1 0.466 0.03 . 2 . . . . . 101 V HG2 . 27577 1 569 . 1 1 109 109 VAL C C 13 178.234 0.4 . 1 . . . . . 101 V C . 27577 1 570 . 1 1 109 109 VAL CA C 13 66.347 1.3 . 1 . . . . . 101 V CA . 27577 1 571 . 1 1 109 109 VAL CB C 13 29.822 1.6 . 1 . . . . . 101 V CB . 27577 1 572 . 1 1 109 109 VAL CG1 C 13 20.368 0.2 . 1 . . . . . 101 V CG1 . 27577 1 573 . 1 1 109 109 VAL CG2 C 13 21.525 0.2 . 1 . . . . . 101 V CG2 . 27577 1 574 . 1 1 109 109 VAL N N 15 117.022 0.27 . 1 . . . . . 101 V N . 27577 1 575 . 1 1 110 110 ARG H H 1 7.967 0.03 . 1 . . . . . 102 R NH . 27577 1 576 . 1 1 110 110 ARG C C 13 177.664 0.4 . 1 . . . . . 102 R C . 27577 1 577 . 1 1 110 110 ARG CA C 13 56.818 1.3 . 1 . . . . . 102 R CA . 27577 1 578 . 1 1 110 110 ARG CB C 13 27.849 1.6 . 1 . . . . . 102 R CB . 27577 1 579 . 1 1 110 110 ARG N N 15 116.409 0.27 . 1 . . . . . 102 R N . 27577 1 580 . 1 1 111 111 HIS H H 1 7.728 0.03 . 1 . . . . . 103 H NH . 27577 1 581 . 1 1 111 111 HIS C C 13 176.432 0.4 . 1 . . . . . 103 H C . 27577 1 582 . 1 1 111 111 HIS CA C 13 58.544 1.3 . 1 . . . . . 103 H CA . 27577 1 583 . 1 1 111 111 HIS CB C 13 29.298 1.6 . 1 . . . . . 103 H CB . 27577 1 584 . 1 1 111 111 HIS N N 15 117.464 0.27 . 1 . . . . . 103 H N . 27577 1 585 . 1 1 112 112 HIS H H 1 7.063 0.03 . 1 . . . . . 104 H NH . 27577 1 586 . 1 1 112 112 HIS C C 13 176.878 0.4 . 1 . . . . . 104 H C . 27577 1 587 . 1 1 112 112 HIS CA C 13 58.837 1.3 . 1 . . . . . 104 H CA . 27577 1 588 . 1 1 112 112 HIS CB C 13 33.072 1.6 . 1 . . . . . 104 H CB . 27577 1 589 . 1 1 112 112 HIS N N 15 113.757 0.27 . 1 . . . . . 104 H N . 27577 1 590 . 1 1 113 113 CYS H H 1 8.804 0.03 . 1 . . . . . 105 C NH . 27577 1 591 . 1 1 113 113 CYS CA C 13 56.148 1.3 . 1 . . . . . 105 C CA . 27577 1 592 . 1 1 113 113 CYS CB C 13 28.496 1.6 . 1 . . . . . 105 C CB . 27577 1 593 . 1 1 113 113 CYS N N 15 117.784 0.27 . 1 . . . . . 105 C N . 27577 1 594 . 1 1 117 117 PRO C C 13 174.535 0.4 . 1 . . . . . 109 P C . 27577 1 595 . 1 1 117 117 PRO CA C 13 63.137 1.3 . 1 . . . . . 109 P CA . 27577 1 596 . 1 1 117 117 PRO CB C 13 32.137 1.6 . 1 . . . . . 109 P CB . 27577 1 597 . 1 1 118 118 ILE H H 1 8.566 0.03 . 1 . . . . . 110 I NH . 27577 1 598 . 1 1 118 118 ILE HD11 H 1 0.906 0.03 . 1 . . . . . 110 I HD1 . 27577 1 599 . 1 1 118 118 ILE HD12 H 1 0.906 0.03 . 1 . . . . . 110 I HD1 . 27577 1 600 . 1 1 118 118 ILE HD13 H 1 0.906 0.03 . 1 . . . . . 110 I HD1 . 27577 1 601 . 1 1 118 118 ILE C C 13 175.092 0.4 . 1 . . . . . 110 I C . 27577 1 602 . 1 1 118 118 ILE CA C 13 59.645 1.3 . 1 . . . . . 110 I CA . 27577 1 603 . 1 1 118 118 ILE CB C 13 42.551 1.6 . 1 . . . . . 110 I CB . 27577 1 604 . 1 1 118 118 ILE CD1 C 13 13.978 0.2 . 1 . . . . . 110 I CD1 . 27577 1 605 . 1 1 118 118 ILE N N 15 118.795 0.27 . 1 . . . . . 110 I N . 27577 1 606 . 1 1 119 119 ILE H H 1 9.019 0.03 . 1 . . . . . 111 I NH . 27577 1 607 . 1 1 119 119 ILE HD11 H 1 0.539 0.03 . 1 . . . . . 111 I HD1 . 27577 1 608 . 1 1 119 119 ILE HD12 H 1 0.539 0.03 . 1 . . . . . 111 I HD1 . 27577 1 609 . 1 1 119 119 ILE HD13 H 1 0.539 0.03 . 1 . . . . . 111 I HD1 . 27577 1 610 . 1 1 119 119 ILE C C 13 174.177 0.4 . 1 . . . . . 111 I C . 27577 1 611 . 1 1 119 119 ILE CA C 13 59.091 1.3 . 1 . . . . . 111 I CA . 27577 1 612 . 1 1 119 119 ILE CB C 13 37.712 1.6 . 1 . . . . . 111 I CB . 27577 1 613 . 1 1 119 119 ILE CD1 C 13 11.367 0.2 . 1 . . . . . 111 I CD1 . 27577 1 614 . 1 1 119 119 ILE N N 15 126.298 0.27 . 1 . . . . . 111 I N . 27577 1 615 . 1 1 120 120 LEU H H 1 8.326 0.03 . 1 . . . . . 112 L NH . 27577 1 616 . 1 1 120 120 LEU HD11 H 1 1.257 0.03 . 2 . . . . . 112 L HD1 . 27577 1 617 . 1 1 120 120 LEU HD12 H 1 1.257 0.03 . 2 . . . . . 112 L HD1 . 27577 1 618 . 1 1 120 120 LEU HD13 H 1 1.257 0.03 . 2 . . . . . 112 L HD1 . 27577 1 619 . 1 1 120 120 LEU HD21 H 1 0.863 0.03 . 2 . . . . . 112 L HD2 . 27577 1 620 . 1 1 120 120 LEU HD22 H 1 0.863 0.03 . 2 . . . . . 112 L HD2 . 27577 1 621 . 1 1 120 120 LEU HD23 H 1 0.863 0.03 . 2 . . . . . 112 L HD2 . 27577 1 622 . 1 1 120 120 LEU C C 13 173.415 0.4 . 1 . . . . . 112 L C . 27577 1 623 . 1 1 120 120 LEU CA C 13 53.38 1.3 . 1 . . . . . 112 L CA . 27577 1 624 . 1 1 120 120 LEU CB C 13 43.563 1.6 . 1 . . . . . 112 L CB . 27577 1 625 . 1 1 120 120 LEU CD1 C 13 25.125 0.2 . 1 . . . . . 112 L CD1 . 27577 1 626 . 1 1 120 120 LEU CD2 C 13 26.965 0.2 . 1 . . . . . 112 L CD2 . 27577 1 627 . 1 1 120 120 LEU N N 15 129.524 0.27 . 1 . . . . . 112 L N . 27577 1 628 . 1 1 121 121 VAL H H 1 9.266 0.03 . 1 . . . . . 113 V NH . 27577 1 629 . 1 1 121 121 VAL HG11 H 1 0.436 0.03 . 2 . . . . . 113 V HG1 . 27577 1 630 . 1 1 121 121 VAL HG12 H 1 0.436 0.03 . 2 . . . . . 113 V HG1 . 27577 1 631 . 1 1 121 121 VAL HG13 H 1 0.436 0.03 . 2 . . . . . 113 V HG1 . 27577 1 632 . 1 1 121 121 VAL HG21 H 1 0.559 0.03 . 2 . . . . . 113 V HG2 . 27577 1 633 . 1 1 121 121 VAL HG22 H 1 0.559 0.03 . 2 . . . . . 113 V HG2 . 27577 1 634 . 1 1 121 121 VAL HG23 H 1 0.559 0.03 . 2 . . . . . 113 V HG2 . 27577 1 635 . 1 1 121 121 VAL C C 13 174.468 0.4 . 1 . . . . . 113 V C . 27577 1 636 . 1 1 121 121 VAL CA C 13 60.041 1.3 . 1 . . . . . 113 V CA . 27577 1 637 . 1 1 121 121 VAL CB C 13 33.925 1.6 . 1 . . . . . 113 V CB . 27577 1 638 . 1 1 121 121 VAL CG1 C 13 21.787 0.2 . 1 . . . . . 113 V CG1 . 27577 1 639 . 1 1 121 121 VAL CG2 C 13 22.753 0.2 . 1 . . . . . 113 V CG2 . 27577 1 640 . 1 1 121 121 VAL N N 15 127.917 0.27 . 1 . . . . . 113 V N . 27577 1 641 . 1 1 122 122 GLY H H 1 8.823 0.03 . 1 . . . . . 114 G NH . 27577 1 642 . 1 1 122 122 GLY C C 13 173.113 0.4 . 1 . . . . . 114 G C . 27577 1 643 . 1 1 122 122 GLY CA C 13 44.219 1.3 . 1 . . . . . 114 G CA . 27577 1 644 . 1 1 122 122 GLY N N 15 113.909 0.27 . 1 . . . . . 114 G N . 27577 1 645 . 1 1 123 123 THR H H 1 9.163 0.03 . 1 . . . . . 115 T NH . 27577 1 646 . 1 1 123 123 THR C C 13 175.405 0.4 . 1 . . . . . 115 T C . 27577 1 647 . 1 1 123 123 THR CA C 13 59.95 1.3 . 1 . . . . . 115 T CA . 27577 1 648 . 1 1 123 123 THR CB C 13 69.777 1.6 . 1 . . . . . 115 T CB . 27577 1 649 . 1 1 123 123 THR N N 15 116.515 0.27 . 1 . . . . . 115 T N . 27577 1 650 . 1 1 124 124 LYS H H 1 9.075 0.03 . 1 . . . . . 116 K NH . 27577 1 651 . 1 1 124 124 LYS CA C 13 56.775 1.3 . 1 . . . . . 116 K CA . 27577 1 652 . 1 1 124 124 LYS CB C 13 28.088 1.6 . 1 . . . . . 116 K CB . 27577 1 653 . 1 1 124 124 LYS N N 15 108.462 0.27 . 1 . . . . . 116 K N . 27577 1 654 . 1 1 125 125 LEU H H 1 8.326 0.03 . 1 . . . . . 117 L NH . 27577 1 655 . 1 1 125 125 LEU HD11 H 1 0.78 0.03 . 2 . . . . . 117 L HD1 . 27577 1 656 . 1 1 125 125 LEU HD12 H 1 0.78 0.03 . 2 . . . . . 117 L HD1 . 27577 1 657 . 1 1 125 125 LEU HD13 H 1 0.78 0.03 . 2 . . . . . 117 L HD1 . 27577 1 658 . 1 1 125 125 LEU HD21 H 1 0.555 0.03 . 2 . . . . . 117 L HD2 . 27577 1 659 . 1 1 125 125 LEU HD22 H 1 0.555 0.03 . 2 . . . . . 117 L HD2 . 27577 1 660 . 1 1 125 125 LEU HD23 H 1 0.555 0.03 . 2 . . . . . 117 L HD2 . 27577 1 661 . 1 1 125 125 LEU C C 13 177.759 0.4 . 1 . . . . . 117 L C . 27577 1 662 . 1 1 125 125 LEU CA C 13 57.725 1.3 . 1 . . . . . 117 L CA . 27577 1 663 . 1 1 125 125 LEU CB C 13 42.026 1.6 . 1 . . . . . 117 L CB . 27577 1 664 . 1 1 125 125 LEU CD1 C 13 23.242 0.2 . 1 . . . . . 117 L CD1 . 27577 1 665 . 1 1 125 125 LEU CD2 C 13 25.94 0.2 . 1 . . . . . 117 L CD2 . 27577 1 666 . 1 1 125 125 LEU N N 15 115.92 0.27 . 1 . . . . . 117 L N . 27577 1 667 . 1 1 126 126 ASP H H 1 8.585 0.03 . 1 . . . . . 118 D NH . 27577 1 668 . 1 1 126 126 ASP CA C 13 55.298 1.3 . 1 . . . . . 118 D CA . 27577 1 669 . 1 1 126 126 ASP CB C 13 39.981 1.6 . 1 . . . . . 118 D CB . 27577 1 670 . 1 1 126 126 ASP N N 15 112.279 0.27 . 1 . . . . . 118 D N . 27577 1 671 . 1 1 127 127 LEU H H 1 7.837 0.03 . 1 . . . . . 119 L NH . 27577 1 672 . 1 1 127 127 LEU HD11 H 1 0.919 0.03 . 2 . . . . . 119 L HD1 . 27577 1 673 . 1 1 127 127 LEU HD12 H 1 0.919 0.03 . 2 . . . . . 119 L HD1 . 27577 1 674 . 1 1 127 127 LEU HD13 H 1 0.919 0.03 . 2 . . . . . 119 L HD1 . 27577 1 675 . 1 1 127 127 LEU HD21 H 1 0.748 0.03 . 2 . . . . . 119 L HD2 . 27577 1 676 . 1 1 127 127 LEU HD22 H 1 0.748 0.03 . 2 . . . . . 119 L HD2 . 27577 1 677 . 1 1 127 127 LEU HD23 H 1 0.748 0.03 . 2 . . . . . 119 L HD2 . 27577 1 678 . 1 1 127 127 LEU C C 13 178.151 0.4 . 1 . . . . . 119 L C . 27577 1 679 . 1 1 127 127 LEU CA C 13 54.945 1.3 . 1 . . . . . 119 L CA . 27577 1 680 . 1 1 127 127 LEU CB C 13 41.458 1.6 . 1 . . . . . 119 L CB . 27577 1 681 . 1 1 127 127 LEU CD1 C 13 26.107 0.2 . 1 . . . . . 119 L CD1 . 27577 1 682 . 1 1 127 127 LEU CD2 C 13 21.041 0.2 . 1 . . . . . 119 L CD2 . 27577 1 683 . 1 1 127 127 LEU N N 15 116.923 0.27 . 1 . . . . . 119 L N . 27577 1 684 . 1 1 128 128 ARG H H 1 7.18 0.03 . 1 . . . . . 120 R NH . 27577 1 685 . 1 1 128 128 ARG C C 13 174.476 0.4 . 1 . . . . . 120 R C . 27577 1 686 . 1 1 128 128 ARG CA C 13 59.924 1.3 . 1 . . . . . 120 R CA . 27577 1 687 . 1 1 128 128 ARG CB C 13 29.33 1.6 . 1 . . . . . 120 R CB . 27577 1 688 . 1 1 128 128 ARG N N 15 118.453 0.27 . 1 . . . . . 120 R N . 27577 1 689 . 1 1 129 129 ASP H H 1 7.225 0.03 . 1 . . . . . 121 D NH . 27577 1 690 . 1 1 129 129 ASP C C 13 175.535 0.4 . 1 . . . . . 121 D C . 27577 1 691 . 1 1 129 129 ASP CA C 13 52.613 1.3 . 1 . . . . . 121 D CA . 27577 1 692 . 1 1 129 129 ASP CB C 13 40.795 1.6 . 1 . . . . . 121 D CB . 27577 1 693 . 1 1 129 129 ASP N N 15 112.068 0.27 . 1 . . . . . 121 D N . 27577 1 694 . 1 1 130 130 ASP H H 1 7.2 0.03 . 1 . . . . . 122 D NH . 27577 1 695 . 1 1 130 130 ASP C C 13 175.17 0.4 . 1 . . . . . 122 D C . 27577 1 696 . 1 1 130 130 ASP CA C 13 53.899 1.3 . 1 . . . . . 122 D CA . 27577 1 697 . 1 1 130 130 ASP CB C 13 42.975 1.6 . 1 . . . . . 122 D CB . 27577 1 698 . 1 1 130 130 ASP N N 15 121.671 0.27 . 1 . . . . . 122 D N . 27577 1 699 . 1 1 131 131 LYS H H 1 8.721 0.03 . 1 . . . . . 123 K NH . 27577 1 700 . 1 1 131 131 LYS C C 13 178.167 0.4 . 1 . . . . . 123 K C . 27577 1 701 . 1 1 131 131 LYS CA C 13 60.034 1.3 . 1 . . . . . 123 K CA . 27577 1 702 . 1 1 131 131 LYS CB C 13 31.349 1.6 . 1 . . . . . 123 K CB . 27577 1 703 . 1 1 131 131 LYS N N 15 128.995 0.27 . 1 . . . . . 123 K N . 27577 1 704 . 1 1 132 132 ASP H H 1 8.364 0.03 . 1 . . . . . 124 D NH . 27577 1 705 . 1 1 132 132 ASP C C 13 178.623 0.4 . 1 . . . . . 124 D C . 27577 1 706 . 1 1 132 132 ASP CA C 13 57.712 1.3 . 1 . . . . . 124 D CA . 27577 1 707 . 1 1 132 132 ASP CB C 13 40.179 1.6 . 1 . . . . . 124 D CB . 27577 1 708 . 1 1 132 132 ASP N N 15 118.149 0.27 . 1 . . . . . 124 D N . 27577 1 709 . 1 1 133 133 THR H H 1 8.038 0.03 . 1 . . . . . 125 T NH . 27577 1 710 . 1 1 133 133 THR C C 13 176.637 0.4 . 1 . . . . . 125 T C . 27577 1 711 . 1 1 133 133 THR CA C 13 67.697 1.3 . 1 . . . . . 125 T CA . 27577 1 712 . 1 1 133 133 THR N N 15 118.249 0.27 . 1 . . . . . 125 T N . 27577 1 713 . 1 1 134 134 ILE H H 1 8.453 0.03 . 1 . . . . . 126 I NH . 27577 1 714 . 1 1 134 134 ILE HD11 H 1 0.807 0.03 . 1 . . . . . 126 I HD1 . 27577 1 715 . 1 1 134 134 ILE HD12 H 1 0.807 0.03 . 1 . . . . . 126 I HD1 . 27577 1 716 . 1 1 134 134 ILE HD13 H 1 0.807 0.03 . 1 . . . . . 126 I HD1 . 27577 1 717 . 1 1 134 134 ILE C C 13 179.424 0.4 . 1 . . . . . 126 I C . 27577 1 718 . 1 1 134 134 ILE CA C 13 65.245 1.3 . 1 . . . . . 126 I CA . 27577 1 719 . 1 1 134 134 ILE CB C 13 36.843 1.6 . 1 . . . . . 126 I CB . 27577 1 720 . 1 1 134 134 ILE CD1 C 13 12.843 0.2 . 1 . . . . . 126 I CD1 . 27577 1 721 . 1 1 134 134 ILE N N 15 121.682 0.27 . 1 . . . . . 126 I N . 27577 1 722 . 1 1 135 135 GLU H H 1 8.381 0.03 . 1 . . . . . 127 E NH . 27577 1 723 . 1 1 135 135 GLU C C 13 179.312 0.4 . 1 . . . . . 127 E C . 27577 1 724 . 1 1 135 135 GLU CA C 13 59.227 1.3 . 1 . . . . . 127 E CA . 27577 1 725 . 1 1 135 135 GLU CB C 13 28.392 1.6 . 1 . . . . . 127 E CB . 27577 1 726 . 1 1 135 135 GLU N N 15 120.315 0.27 . 1 . . . . . 127 E N . 27577 1 727 . 1 1 136 136 LYS H H 1 8.046 0.03 . 1 . . . . . 128 K NH . 27577 1 728 . 1 1 136 136 LYS C C 13 180.643 0.4 . 1 . . . . . 128 K C . 27577 1 729 . 1 1 136 136 LYS CA C 13 58.911 1.3 . 1 . . . . . 128 K CA . 27577 1 730 . 1 1 136 136 LYS CB C 13 31.15 1.6 . 1 . . . . . 128 K CB . 27577 1 731 . 1 1 136 136 LYS N N 15 120.381 0.27 . 1 . . . . . 128 K N . 27577 1 732 . 1 1 137 137 LEU H H 1 8.187 0.03 . 1 . . . . . 129 L NH . 27577 1 733 . 1 1 137 137 LEU HD11 H 1 0.7 0.03 . 2 . . . . . 129 L HD1 . 27577 1 734 . 1 1 137 137 LEU HD12 H 1 0.7 0.03 . 2 . . . . . 129 L HD1 . 27577 1 735 . 1 1 137 137 LEU HD13 H 1 0.7 0.03 . 2 . . . . . 129 L HD1 . 27577 1 736 . 1 1 137 137 LEU HD21 H 1 0.812 0.03 . 2 . . . . . 129 L HD2 . 27577 1 737 . 1 1 137 137 LEU HD22 H 1 0.812 0.03 . 2 . . . . . 129 L HD2 . 27577 1 738 . 1 1 137 137 LEU HD23 H 1 0.812 0.03 . 2 . . . . . 129 L HD2 . 27577 1 739 . 1 1 137 137 LEU C C 13 179.778 0.4 . 1 . . . . . 129 L C . 27577 1 740 . 1 1 137 137 LEU CA C 13 57.947 1.3 . 1 . . . . . 129 L CA . 27577 1 741 . 1 1 137 137 LEU CB C 13 40.553 1.6 . 1 . . . . . 129 L CB . 27577 1 742 . 1 1 137 137 LEU CD1 C 13 25.21 0.2 . 1 . . . . . 129 L CD1 . 27577 1 743 . 1 1 137 137 LEU CD2 C 13 22.588 0.2 . 1 . . . . . 129 L CD2 . 27577 1 744 . 1 1 137 137 LEU N N 15 119.934 0.27 . 1 . . . . . 129 L N . 27577 1 745 . 1 1 138 138 LYS H H 1 8.335 0.03 . 1 . . . . . 130 K NH . 27577 1 746 . 1 1 138 138 LYS C C 13 180.919 0.4 . 1 . . . . . 130 K C . 27577 1 747 . 1 1 138 138 LYS CA C 13 59.48 1.3 . 1 . . . . . 130 K CA . 27577 1 748 . 1 1 138 138 LYS CB C 13 31.287 1.6 . 1 . . . . . 130 K CB . 27577 1 749 . 1 1 138 138 LYS N N 15 121.151 0.27 . 1 . . . . . 130 K N . 27577 1 750 . 1 1 139 139 GLU H H 1 7.789 0.03 . 1 . . . . . 131 E NH . 27577 1 751 . 1 1 139 139 GLU C C 13 177.66 0.4 . 1 . . . . . 131 E C . 27577 1 752 . 1 1 139 139 GLU CA C 13 58.903 1.3 . 1 . . . . . 131 E CA . 27577 1 753 . 1 1 139 139 GLU CB C 13 28.995 1.6 . 1 . . . . . 131 E CB . 27577 1 754 . 1 1 139 139 GLU N N 15 120.381 0.27 . 1 . . . . . 131 E N . 27577 1 755 . 1 1 140 140 LYS H H 1 7.309 0.03 . 1 . . . . . 132 K NH . 27577 1 756 . 1 1 140 140 LYS C C 13 174.818 0.4 . 1 . . . . . 132 K C . 27577 1 757 . 1 1 140 140 LYS CA C 13 54.707 1.3 . 1 . . . . . 132 K CA . 27577 1 758 . 1 1 140 140 LYS CB C 13 31.811 1.6 . 1 . . . . . 132 K CB . 27577 1 759 . 1 1 140 140 LYS N N 15 116.756 0.27 . 1 . . . . . 132 K N . 27577 1 760 . 1 1 141 141 LYS H H 1 8.099 0.03 . 1 . . . . . 133 K NH . 27577 1 761 . 1 1 141 141 LYS C C 13 175.338 0.4 . 1 . . . . . 133 K C . 27577 1 762 . 1 1 141 141 LYS CA C 13 56.831 1.3 . 1 . . . . . 133 K CA . 27577 1 763 . 1 1 141 141 LYS CB C 13 27.747 1.6 . 1 . . . . . 133 K CB . 27577 1 764 . 1 1 141 141 LYS N N 15 114.244 0.27 . 1 . . . . . 133 K N . 27577 1 765 . 1 1 142 142 LEU H H 1 7.936 0.03 . 1 . . . . . 134 L NH . 27577 1 766 . 1 1 142 142 LEU HD11 H 1 0.917 0.03 . 2 . . . . . 134 L HD1 . 27577 1 767 . 1 1 142 142 LEU HD12 H 1 0.917 0.03 . 2 . . . . . 134 L HD1 . 27577 1 768 . 1 1 142 142 LEU HD13 H 1 0.917 0.03 . 2 . . . . . 134 L HD1 . 27577 1 769 . 1 1 142 142 LEU HD21 H 1 0.933 0.03 . 2 . . . . . 134 L HD2 . 27577 1 770 . 1 1 142 142 LEU HD22 H 1 0.933 0.03 . 2 . . . . . 134 L HD2 . 27577 1 771 . 1 1 142 142 LEU HD23 H 1 0.933 0.03 . 2 . . . . . 134 L HD2 . 27577 1 772 . 1 1 142 142 LEU C C 13 176.274 0.4 . 1 . . . . . 134 L C . 27577 1 773 . 1 1 142 142 LEU CA C 13 52.794 1.3 . 1 . . . . . 134 L CA . 27577 1 774 . 1 1 142 142 LEU CB C 13 45.262 1.6 . 1 . . . . . 134 L CB . 27577 1 775 . 1 1 142 142 LEU CD1 C 13 25.737 0.2 . 1 . . . . . 134 L CD1 . 27577 1 776 . 1 1 142 142 LEU CD2 C 13 22.275 0.2 . 1 . . . . . 134 L CD2 . 27577 1 777 . 1 1 142 142 LEU N N 15 118.092 0.27 . 1 . . . . . 134 L N . 27577 1 778 . 1 1 143 143 THR H H 1 7.774 0.03 . 1 . . . . . 135 T NH . 27577 1 779 . 1 1 143 143 THR CA C 13 58.531 1.3 . 1 . . . . . 135 T CA . 27577 1 780 . 1 1 143 143 THR CB C 13 70.065 1.6 . 1 . . . . . 135 T CB . 27577 1 781 . 1 1 143 143 THR N N 15 112.58 0.27 . 1 . . . . . 135 T N . 27577 1 782 . 1 1 144 144 PRO C C 13 175.205 0.4 . 1 . . . . . 136 P C . 27577 1 783 . 1 1 144 144 PRO CA C 13 62.22 1.3 . 1 . . . . . 136 P CA . 27577 1 784 . 1 1 144 144 PRO CB C 13 31.856 1.6 . 1 . . . . . 136 P CB . 27577 1 785 . 1 1 145 145 ILE H H 1 8.7 0.03 . 1 . . . . . 137 I NH . 27577 1 786 . 1 1 145 145 ILE HD11 H 1 0.428 0.03 . 1 . . . . . 137 I HD1 . 27577 1 787 . 1 1 145 145 ILE HD12 H 1 0.428 0.03 . 1 . . . . . 137 I HD1 . 27577 1 788 . 1 1 145 145 ILE HD13 H 1 0.428 0.03 . 1 . . . . . 137 I HD1 . 27577 1 789 . 1 1 145 145 ILE C C 13 175.896 0.4 . 1 . . . . . 137 I C . 27577 1 790 . 1 1 145 145 ILE CA C 13 59.55 1.3 . 1 . . . . . 137 I CA . 27577 1 791 . 1 1 145 145 ILE CB C 13 35.454 1.6 . 1 . . . . . 137 I CB . 27577 1 792 . 1 1 145 145 ILE CD1 C 13 10.471 0.2 . 1 . . . . . 137 I CD1 . 27577 1 793 . 1 1 145 145 ILE N N 15 122.44 0.27 . 1 . . . . . 137 I N . 27577 1 794 . 1 1 146 146 THR H H 1 7.858 0.03 . 1 . . . . . 138 T NH . 27577 1 795 . 1 1 146 146 THR C C 13 174.445 0.4 . 1 . . . . . 138 T C . 27577 1 796 . 1 1 146 146 THR CA C 13 60.179 1.3 . 1 . . . . . 138 T CA . 27577 1 797 . 1 1 146 146 THR CB C 13 70.695 1.6 . 1 . . . . . 138 T CB . 27577 1 798 . 1 1 146 146 THR N N 15 116.517 0.27 . 1 . . . . . 138 T N . 27577 1 799 . 1 1 147 147 TYR H H 1 9.04 0.03 . 1 . . . . . 139 Y NH . 27577 1 800 . 1 1 147 147 TYR CA C 13 62.44 1.3 . 1 . . . . . 139 Y CA . 27577 1 801 . 1 1 147 147 TYR CB C 13 35.072 1.6 . 1 . . . . . 139 Y CB . 27577 1 802 . 1 1 147 147 TYR N N 15 121.253 0.27 . 1 . . . . . 139 Y N . 27577 1 803 . 1 1 148 148 PRO C C 13 180.246 0.4 . 1 . . . . . 140 P C . 27577 1 804 . 1 1 148 148 PRO CA C 13 65.53 1.3 . 1 . . . . . 140 P CA . 27577 1 805 . 1 1 148 148 PRO CB C 13 30.062 1.6 . 1 . . . . . 140 P CB . 27577 1 806 . 1 1 149 149 GLN H H 1 7.217 0.03 . 1 . . . . . 141 Q NH . 27577 1 807 . 1 1 149 149 GLN C C 13 179.487 0.4 . 1 . . . . . 141 Q C . 27577 1 808 . 1 1 149 149 GLN CA C 13 58.558 1.3 . 1 . . . . . 141 Q CA . 27577 1 809 . 1 1 149 149 GLN CB C 13 28.412 1.6 . 1 . . . . . 141 Q CB . 27577 1 810 . 1 1 149 149 GLN N N 15 117.273 0.27 . 1 . . . . . 141 Q N . 27577 1 811 . 1 1 150 150 GLY H H 1 8.122 0.03 . 1 . . . . . 142 G NH . 27577 1 812 . 1 1 150 150 GLY C C 13 174.87 0.4 . 1 . . . . . 142 G C . 27577 1 813 . 1 1 150 150 GLY CA C 13 46.174 1.3 . 1 . . . . . 142 G CA . 27577 1 814 . 1 1 150 150 GLY N N 15 110.424 0.27 . 1 . . . . . 142 G N . 27577 1 815 . 1 1 151 151 LEU H H 1 7.851 0.03 . 1 . . . . . 143 L NH . 27577 1 816 . 1 1 151 151 LEU HD11 H 1 0.906 0.03 . 2 . . . . . 143 L HD1 . 27577 1 817 . 1 1 151 151 LEU HD12 H 1 0.906 0.03 . 2 . . . . . 143 L HD1 . 27577 1 818 . 1 1 151 151 LEU HD13 H 1 0.906 0.03 . 2 . . . . . 143 L HD1 . 27577 1 819 . 1 1 151 151 LEU HD21 H 1 0.933 0.03 . 2 . . . . . 143 L HD2 . 27577 1 820 . 1 1 151 151 LEU HD22 H 1 0.933 0.03 . 2 . . . . . 143 L HD2 . 27577 1 821 . 1 1 151 151 LEU HD23 H 1 0.933 0.03 . 2 . . . . . 143 L HD2 . 27577 1 822 . 1 1 151 151 LEU C C 13 179.505 0.4 . 1 . . . . . 143 L C . 27577 1 823 . 1 1 151 151 LEU CA C 13 57.05 1.3 . 1 . . . . . 143 L CA . 27577 1 824 . 1 1 151 151 LEU CB C 13 41.333 1.6 . 1 . . . . . 143 L CB . 27577 1 825 . 1 1 151 151 LEU CD1 C 13 24.574 0.2 . 1 . . . . . 143 L CD1 . 27577 1 826 . 1 1 151 151 LEU CD2 C 13 24.297 0.2 . 1 . . . . . 143 L CD2 . 27577 1 827 . 1 1 151 151 LEU N N 15 121.031 0.27 . 1 . . . . . 143 L N . 27577 1 828 . 1 1 152 152 ALA H H 1 7.577 0.03 . 1 . . . . . 144 A NH . 27577 1 829 . 1 1 152 152 ALA C C 13 180.942 0.4 . 1 . . . . . 144 A C . 27577 1 830 . 1 1 152 152 ALA CA C 13 54.507 1.3 . 1 . . . . . 144 A CA . 27577 1 831 . 1 1 152 152 ALA CB C 13 16.825 1.6 . 1 . . . . . 144 A CB . 27577 1 832 . 1 1 152 152 ALA N N 15 120.279 0.27 . 1 . . . . . 144 A N . 27577 1 833 . 1 1 153 153 MET H H 1 7.728 0.03 . 1 . . . . . 145 M NH . 27577 1 834 . 1 1 153 153 MET C C 13 177.414 0.4 . 1 . . . . . 145 M C . 27577 1 835 . 1 1 153 153 MET CA C 13 56.474 1.3 . 1 . . . . . 145 M CA . 27577 1 836 . 1 1 153 153 MET CB C 13 30.772 1.6 . 1 . . . . . 145 M CB . 27577 1 837 . 1 1 153 153 MET N N 15 120.437 0.27 . 1 . . . . . 145 M N . 27577 1 838 . 1 1 154 154 ALA H H 1 8.167 0.03 . 1 . . . . . 146 A NH . 27577 1 839 . 1 1 154 154 ALA C C 13 178.986 0.4 . 1 . . . . . 146 A C . 27577 1 840 . 1 1 154 154 ALA CA C 13 54.555 1.3 . 1 . . . . . 146 A CA . 27577 1 841 . 1 1 154 154 ALA CB C 13 17.725 1.6 . 1 . . . . . 146 A CB . 27577 1 842 . 1 1 154 154 ALA N N 15 120.732 0.27 . 1 . . . . . 146 A N . 27577 1 843 . 1 1 155 155 LYS H H 1 7.789 0.03 . 1 . . . . . 147 K NH . 27577 1 844 . 1 1 155 155 LYS C C 13 179.669 0.4 . 1 . . . . . 147 K C . 27577 1 845 . 1 1 155 155 LYS CA C 13 58.503 1.3 . 1 . . . . . 147 K CA . 27577 1 846 . 1 1 155 155 LYS CB C 13 31.094 1.6 . 1 . . . . . 147 K CB . 27577 1 847 . 1 1 155 155 LYS N N 15 116.98 0.27 . 1 . . . . . 147 K N . 27577 1 848 . 1 1 156 156 GLU H H 1 7.859 0.03 . 1 . . . . . 148 E NH . 27577 1 849 . 1 1 156 156 GLU C C 13 178.496 0.4 . 1 . . . . . 148 E C . 27577 1 850 . 1 1 156 156 GLU CA C 13 59.067 1.3 . 1 . . . . . 148 E CA . 27577 1 851 . 1 1 156 156 GLU CB C 13 28.586 1.6 . 1 . . . . . 148 E CB . 27577 1 852 . 1 1 156 156 GLU N N 15 121.274 0.27 . 1 . . . . . 148 E N . 27577 1 853 . 1 1 157 157 ILE H H 1 7.527 0.03 . 1 . . . . . 149 I NH . 27577 1 854 . 1 1 157 157 ILE HD11 H 1 0.57 0.03 . 1 . . . . . 149 I HD1 . 27577 1 855 . 1 1 157 157 ILE HD12 H 1 0.57 0.03 . 1 . . . . . 149 I HD1 . 27577 1 856 . 1 1 157 157 ILE HD13 H 1 0.57 0.03 . 1 . . . . . 149 I HD1 . 27577 1 857 . 1 1 157 157 ILE C C 13 174.378 0.4 . 1 . . . . . 149 I C . 27577 1 858 . 1 1 157 157 ILE CA C 13 60.278 1.3 . 1 . . . . . 149 I CA . 27577 1 859 . 1 1 157 157 ILE CB C 13 36.41 1.6 . 1 . . . . . 149 I CB . 27577 1 860 . 1 1 157 157 ILE CD1 C 13 14.756 0.2 . 1 . . . . . 149 I CD1 . 27577 1 861 . 1 1 157 157 ILE N N 15 108.599 0.27 . 1 . . . . . 149 I N . 27577 1 862 . 1 1 158 158 GLY H H 1 7.383 0.03 . 1 . . . . . 150 G NH . 27577 1 863 . 1 1 158 158 GLY C C 13 176.252 0.4 . 1 . . . . . 150 G C . 27577 1 864 . 1 1 158 158 GLY CA C 13 46.127 1.3 . 1 . . . . . 150 G CA . 27577 1 865 . 1 1 158 158 GLY N N 15 108.58 0.27 . 1 . . . . . 150 G N . 27577 1 866 . 1 1 159 159 ALA H H 1 8.551 0.03 . 1 . . . . . 151 A NH . 27577 1 867 . 1 1 159 159 ALA C C 13 177.846 0.4 . 1 . . . . . 151 A C . 27577 1 868 . 1 1 159 159 ALA CA C 13 51.494 1.3 . 1 . . . . . 151 A CA . 27577 1 869 . 1 1 159 159 ALA CB C 13 18.308 1.6 . 1 . . . . . 151 A CB . 27577 1 870 . 1 1 159 159 ALA N N 15 122.195 0.27 . 1 . . . . . 151 A N . 27577 1 871 . 1 1 160 160 VAL H H 1 9.057 0.03 . 1 . . . . . 152 V NH . 27577 1 872 . 1 1 160 160 VAL HG11 H 1 1.081 0.03 . 2 . . . . . 152 V HG1 . 27577 1 873 . 1 1 160 160 VAL HG12 H 1 1.081 0.03 . 2 . . . . . 152 V HG1 . 27577 1 874 . 1 1 160 160 VAL HG13 H 1 1.081 0.03 . 2 . . . . . 152 V HG1 . 27577 1 875 . 1 1 160 160 VAL HG21 H 1 1.072 0.03 . 2 . . . . . 152 V HG2 . 27577 1 876 . 1 1 160 160 VAL HG22 H 1 1.072 0.03 . 2 . . . . . 152 V HG2 . 27577 1 877 . 1 1 160 160 VAL HG23 H 1 1.072 0.03 . 2 . . . . . 152 V HG2 . 27577 1 878 . 1 1 160 160 VAL C C 13 176.446 0.4 . 1 . . . . . 152 V C . 27577 1 879 . 1 1 160 160 VAL CA C 13 64.101 1.3 . 1 . . . . . 152 V CA . 27577 1 880 . 1 1 160 160 VAL CB C 13 31.588 1.6 . 1 . . . . . 152 V CB . 27577 1 881 . 1 1 160 160 VAL CG1 C 13 21.651 0.2 . 1 . . . . . 152 V CG1 . 27577 1 882 . 1 1 160 160 VAL CG2 C 13 21.064 0.2 . 1 . . . . . 152 V CG2 . 27577 1 883 . 1 1 160 160 VAL N N 15 119.148 0.27 . 1 . . . . . 152 V N . 27577 1 884 . 1 1 161 161 LYS H H 1 7.092 0.03 . 1 . . . . . 153 K NH . 27577 1 885 . 1 1 161 161 LYS C C 13 173.151 0.4 . 1 . . . . . 153 K C . 27577 1 886 . 1 1 161 161 LYS CA C 13 54.093 1.3 . 1 . . . . . 153 K CA . 27577 1 887 . 1 1 161 161 LYS CB C 13 36.685 1.6 . 1 . . . . . 153 K CB . 27577 1 888 . 1 1 161 161 LYS N N 15 113.657 0.27 . 1 . . . . . 153 K N . 27577 1 889 . 1 1 162 162 TYR H H 1 8.032 0.03 . 1 . . . . . 154 Y NH . 27577 1 890 . 1 1 162 162 TYR C C 13 173.446 0.4 . 1 . . . . . 154 Y C . 27577 1 891 . 1 1 162 162 TYR CA C 13 55.091 1.3 . 1 . . . . . 154 Y CA . 27577 1 892 . 1 1 162 162 TYR CB C 13 39.996 1.6 . 1 . . . . . 154 Y CB . 27577 1 893 . 1 1 162 162 TYR N N 15 121.957 0.27 . 1 . . . . . 154 Y N . 27577 1 894 . 1 1 163 163 LEU H H 1 8.365 0.03 . 1 . . . . . 155 L NH . 27577 1 895 . 1 1 163 163 LEU HD11 H 1 0.657 0.03 . 2 . . . . . 155 L HD1 . 27577 1 896 . 1 1 163 163 LEU HD12 H 1 0.657 0.03 . 2 . . . . . 155 L HD1 . 27577 1 897 . 1 1 163 163 LEU HD13 H 1 0.657 0.03 . 2 . . . . . 155 L HD1 . 27577 1 898 . 1 1 163 163 LEU HD21 H 1 0.85 0.03 . 2 . . . . . 155 L HD2 . 27577 1 899 . 1 1 163 163 LEU HD22 H 1 0.85 0.03 . 2 . . . . . 155 L HD2 . 27577 1 900 . 1 1 163 163 LEU HD23 H 1 0.85 0.03 . 2 . . . . . 155 L HD2 . 27577 1 901 . 1 1 163 163 LEU C C 13 173.353 0.4 . 1 . . . . . 155 L C . 27577 1 902 . 1 1 163 163 LEU CA C 13 52.46 1.3 . 1 . . . . . 155 L CA . 27577 1 903 . 1 1 163 163 LEU CB C 13 45.664 1.6 . 1 . . . . . 155 L CB . 27577 1 904 . 1 1 163 163 LEU CD1 C 13 27.726 0.2 . 1 . . . . . 155 L CD1 . 27577 1 905 . 1 1 163 163 LEU CD2 C 13 23.556 0.2 . 1 . . . . . 155 L CD2 . 27577 1 906 . 1 1 163 163 LEU N N 15 127.692 0.27 . 1 . . . . . 155 L N . 27577 1 907 . 1 1 164 164 GLU H H 1 7.904 0.03 . 1 . . . . . 156 E NH . 27577 1 908 . 1 1 164 164 GLU C C 13 177.512 0.4 . 1 . . . . . 156 E C . 27577 1 909 . 1 1 164 164 GLU CA C 13 53.057 1.3 . 1 . . . . . 156 E CA . 27577 1 910 . 1 1 164 164 GLU CB C 13 32.146 1.6 . 1 . . . . . 156 E CB . 27577 1 911 . 1 1 164 164 GLU N N 15 115.294 0.27 . 1 . . . . . 156 E N . 27577 1 912 . 1 1 165 165 CYS H H 1 9.042 0.03 . 1 . . . . . 157 C NH . 27577 1 913 . 1 1 165 165 CYS C C 13 171.699 0.4 . 1 . . . . . 157 C C . 27577 1 914 . 1 1 165 165 CYS CA C 13 55.874 1.3 . 1 . . . . . 157 C CA . 27577 1 915 . 1 1 165 165 CYS CB C 13 31.563 1.6 . 1 . . . . . 157 C CB . 27577 1 916 . 1 1 165 165 CYS N N 15 114.747 0.27 . 1 . . . . . 157 C N . 27577 1 917 . 1 1 166 166 SER H H 1 8.379 0.03 . 1 . . . . . 158 S NH . 27577 1 918 . 1 1 166 166 SER C C 13 175.941 0.4 . 1 . . . . . 158 S C . 27577 1 919 . 1 1 166 166 SER CA C 13 55.687 1.3 . 1 . . . . . 158 S CA . 27577 1 920 . 1 1 166 166 SER CB C 13 64.739 1.6 . 1 . . . . . 158 S CB . 27577 1 921 . 1 1 166 166 SER N N 15 111.063 0.27 . 1 . . . . . 158 S N . 27577 1 922 . 1 1 167 167 ALA H H 1 9.319 0.03 . 1 . . . . . 159 A NH . 27577 1 923 . 1 1 167 167 ALA C C 13 177.229 0.4 . 1 . . . . . 159 A C . 27577 1 924 . 1 1 167 167 ALA CA C 13 54.152 1.3 . 1 . . . . . 159 A CA . 27577 1 925 . 1 1 167 167 ALA CB C 13 18.641 1.6 . 1 . . . . . 159 A CB . 27577 1 926 . 1 1 167 167 ALA N N 15 132.62 0.27 . 1 . . . . . 159 A N . 27577 1 927 . 1 1 168 168 LEU H H 1 7.379 0.03 . 1 . . . . . 160 L NH . 27577 1 928 . 1 1 168 168 LEU HD11 H 1 0.039 0.03 . 2 . . . . . 160 L HD1 . 27577 1 929 . 1 1 168 168 LEU HD12 H 1 0.039 0.03 . 2 . . . . . 160 L HD1 . 27577 1 930 . 1 1 168 168 LEU HD13 H 1 0.039 0.03 . 2 . . . . . 160 L HD1 . 27577 1 931 . 1 1 168 168 LEU HD21 H 1 0.51 0.03 . 2 . . . . . 160 L HD2 . 27577 1 932 . 1 1 168 168 LEU HD22 H 1 0.51 0.03 . 2 . . . . . 160 L HD2 . 27577 1 933 . 1 1 168 168 LEU HD23 H 1 0.51 0.03 . 2 . . . . . 160 L HD2 . 27577 1 934 . 1 1 168 168 LEU C C 13 177.816 0.4 . 1 . . . . . 160 L C . 27577 1 935 . 1 1 168 168 LEU CA C 13 57.436 1.3 . 1 . . . . . 160 L CA . 27577 1 936 . 1 1 168 168 LEU CB C 13 42.524 1.6 . 1 . . . . . 160 L CB . 27577 1 937 . 1 1 168 168 LEU CD1 C 13 23.275 0.2 . 1 . . . . . 160 L CD1 . 27577 1 938 . 1 1 168 168 LEU CD2 C 13 25.387 0.2 . 1 . . . . . 160 L CD2 . 27577 1 939 . 1 1 168 168 LEU N N 15 118.802 0.27 . 1 . . . . . 160 L N . 27577 1 940 . 1 1 169 169 THR H H 1 8.028 0.03 . 1 . . . . . 161 T NH . 27577 1 941 . 1 1 169 169 THR C C 13 176.035 0.4 . 1 . . . . . 161 T C . 27577 1 942 . 1 1 169 169 THR CA C 13 60.943 1.3 . 1 . . . . . 161 T CA . 27577 1 943 . 1 1 169 169 THR CB C 13 69.444 1.6 . 1 . . . . . 161 T CB . 27577 1 944 . 1 1 169 169 THR N N 15 105.939 0.27 . 1 . . . . . 161 T N . 27577 1 945 . 1 1 170 170 GLN H H 1 7.382 0.03 . 1 . . . . . 162 Q NH . 27577 1 946 . 1 1 170 170 GLN C C 13 175.539 0.4 . 1 . . . . . 162 Q C . 27577 1 947 . 1 1 170 170 GLN CA C 13 58.781 1.3 . 1 . . . . . 162 Q CA . 27577 1 948 . 1 1 170 170 GLN CB C 13 25.123 1.6 . 1 . . . . . 162 Q CB . 27577 1 949 . 1 1 170 170 GLN N N 15 113.041 0.27 . 1 . . . . . 162 Q N . 27577 1 950 . 1 1 171 171 ARG H H 1 7.837 0.03 . 1 . . . . . 163 R NH . 27577 1 951 . 1 1 171 171 ARG CA C 13 57.494 1.3 . 1 . . . . . 163 R CA . 27577 1 952 . 1 1 171 171 ARG CB C 13 28.914 1.6 . 1 . . . . . 163 R CB . 27577 1 953 . 1 1 171 171 ARG N N 15 123.631 0.27 . 1 . . . . . 163 R N . 27577 1 954 . 1 1 172 172 GLY C C 13 175.07 0.4 . 1 . . . . . 164 G C . 27577 1 955 . 1 1 172 172 GLY CA C 13 45.851 1.3 . 1 . . . . . 164 G CA . 27577 1 956 . 1 1 173 173 LEU H H 1 7.482 0.03 . 1 . . . . . 165 L NH . 27577 1 957 . 1 1 173 173 LEU HD11 H 1 1.118 0.03 . 2 . . . . . 165 L HD1 . 27577 1 958 . 1 1 173 173 LEU HD12 H 1 1.118 0.03 . 2 . . . . . 165 L HD1 . 27577 1 959 . 1 1 173 173 LEU HD13 H 1 1.118 0.03 . 2 . . . . . 165 L HD1 . 27577 1 960 . 1 1 173 173 LEU HD21 H 1 1.036 0.03 . 2 . . . . . 165 L HD2 . 27577 1 961 . 1 1 173 173 LEU HD22 H 1 1.036 0.03 . 2 . . . . . 165 L HD2 . 27577 1 962 . 1 1 173 173 LEU HD23 H 1 1.036 0.03 . 2 . . . . . 165 L HD2 . 27577 1 963 . 1 1 173 173 LEU C C 13 177.24 0.4 . 1 . . . . . 165 L C . 27577 1 964 . 1 1 173 173 LEU CA C 13 58.421 1.3 . 1 . . . . . 165 L CA . 27577 1 965 . 1 1 173 173 LEU CB C 13 42.474 1.6 . 1 . . . . . 165 L CB . 27577 1 966 . 1 1 173 173 LEU CD1 C 13 25.255 0.2 . 1 . . . . . 165 L CD1 . 27577 1 967 . 1 1 173 173 LEU CD2 C 13 25.852 0.2 . 1 . . . . . 165 L CD2 . 27577 1 968 . 1 1 173 173 LEU N N 15 121.368 0.27 . 1 . . . . . 165 L N . 27577 1 969 . 1 1 174 174 LYS H H 1 8.562 0.03 . 1 . . . . . 166 K NH . 27577 1 970 . 1 1 174 174 LYS C C 13 179.168 0.4 . 1 . . . . . 166 K C . 27577 1 971 . 1 1 174 174 LYS CA C 13 60.01 1.3 . 1 . . . . . 166 K CA . 27577 1 972 . 1 1 174 174 LYS CB C 13 31.092 1.6 . 1 . . . . . 166 K CB . 27577 1 973 . 1 1 174 174 LYS N N 15 116.821 0.27 . 1 . . . . . 166 K N . 27577 1 974 . 1 1 175 175 THR H H 1 7.636 0.03 . 1 . . . . . 167 T NH . 27577 1 975 . 1 1 175 175 THR C C 13 174.793 0.4 . 1 . . . . . 167 T C . 27577 1 976 . 1 1 175 175 THR CA C 13 65.948 1.3 . 1 . . . . . 167 T CA . 27577 1 977 . 1 1 175 175 THR CB C 13 68.583 1.6 . 1 . . . . . 167 T CB . 27577 1 978 . 1 1 175 175 THR N N 15 113.305 0.27 . 1 . . . . . 167 T N . 27577 1 979 . 1 1 176 176 VAL H H 1 7.154 0.03 . 1 . . . . . 168 V NH . 27577 1 980 . 1 1 176 176 VAL HG11 H 1 -0.153 0.03 . 2 . . . . . 168 V HG1 . 27577 1 981 . 1 1 176 176 VAL HG12 H 1 -0.153 0.03 . 2 . . . . . 168 V HG1 . 27577 1 982 . 1 1 176 176 VAL HG13 H 1 -0.153 0.03 . 2 . . . . . 168 V HG1 . 27577 1 983 . 1 1 176 176 VAL HG21 H 1 0.773 0.03 . 2 . . . . . 168 V HG2 . 27577 1 984 . 1 1 176 176 VAL HG22 H 1 0.773 0.03 . 2 . . . . . 168 V HG2 . 27577 1 985 . 1 1 176 176 VAL HG23 H 1 0.773 0.03 . 2 . . . . . 168 V HG2 . 27577 1 986 . 1 1 176 176 VAL C C 13 175.876 0.4 . 1 . . . . . 168 V C . 27577 1 987 . 1 1 176 176 VAL CA C 13 66.153 1.3 . 1 . . . . . 168 V CA . 27577 1 988 . 1 1 176 176 VAL CB C 13 30.42 1.6 . 1 . . . . . 168 V CB . 27577 1 989 . 1 1 176 176 VAL CG1 C 13 21.639 0.2 . 1 . . . . . 168 V CG1 . 27577 1 990 . 1 1 176 176 VAL CG2 C 13 22.208 0.2 . 1 . . . . . 168 V CG2 . 27577 1 991 . 1 1 176 176 VAL N N 15 119.304 0.27 . 1 . . . . . 168 V N . 27577 1 992 . 1 1 177 177 PHE H H 1 6.338 0.03 . 1 . . . . . 169 F NH . 27577 1 993 . 1 1 177 177 PHE C C 13 177.437 0.4 . 1 . . . . . 169 F C . 27577 1 994 . 1 1 177 177 PHE CA C 13 61.656 1.3 . 1 . . . . . 169 F CA . 27577 1 995 . 1 1 177 177 PHE CB C 13 38.224 1.6 . 1 . . . . . 169 F CB . 27577 1 996 . 1 1 177 177 PHE N N 15 114.682 0.27 . 1 . . . . . 169 F N . 27577 1 997 . 1 1 178 178 ASP H H 1 8.213 0.03 . 1 . . . . . 170 D NH . 27577 1 998 . 1 1 178 178 ASP CA C 13 57.753 1.3 . 1 . . . . . 170 D CA . 27577 1 999 . 1 1 178 178 ASP CB C 13 40.037 1.6 . 1 . . . . . 170 D CB . 27577 1 1000 . 1 1 178 178 ASP N N 15 120.477 0.27 . 1 . . . . . 170 D N . 27577 1 1001 . 1 1 179 179 GLU H H 1 8.325 0.03 . 1 . . . . . 171 E NH . 27577 1 1002 . 1 1 179 179 GLU C C 13 179.58 0.4 . 1 . . . . . 171 E C . 27577 1 1003 . 1 1 179 179 GLU CA C 13 57.725 1.3 . 1 . . . . . 171 E CA . 27577 1 1004 . 1 1 179 179 GLU CB C 13 27.351 1.6 . 1 . . . . . 171 E CB . 27577 1 1005 . 1 1 179 179 GLU N N 15 116.045 0.27 . 1 . . . . . 171 E N . 27577 1 1006 . 1 1 180 180 ALA H H 1 7.93 0.03 . 1 . . . . . 172 A NH . 27577 1 1007 . 1 1 180 180 ALA C C 13 177.682 0.4 . 1 . . . . . 172 A C . 27577 1 1008 . 1 1 180 180 ALA CA C 13 55.137 1.3 . 1 . . . . . 172 A CA . 27577 1 1009 . 1 1 180 180 ALA CB C 13 16.293 1.6 . 1 . . . . . 172 A CB . 27577 1 1010 . 1 1 180 180 ALA N N 15 123.882 0.27 . 1 . . . . . 172 A N . 27577 1 1011 . 1 1 181 181 ILE H H 1 7.642 0.03 . 1 . . . . . 173 I NH . 27577 1 1012 . 1 1 181 181 ILE HD11 H 1 0.884 0.03 . 1 . . . . . 173 I HD1 . 27577 1 1013 . 1 1 181 181 ILE HD12 H 1 0.884 0.03 . 1 . . . . . 173 I HD1 . 27577 1 1014 . 1 1 181 181 ILE HD13 H 1 0.884 0.03 . 1 . . . . . 173 I HD1 . 27577 1 1015 . 1 1 181 181 ILE C C 13 179.29 0.4 . 1 . . . . . 173 I C . 27577 1 1016 . 1 1 181 181 ILE CA C 13 65.153 1.3 . 1 . . . . . 173 I CA . 27577 1 1017 . 1 1 181 181 ILE CB C 13 37.14 1.6 . 1 . . . . . 173 I CB . 27577 1 1018 . 1 1 181 181 ILE CD1 C 13 14.438 0.2 . 1 . . . . . 173 I CD1 . 27577 1 1019 . 1 1 181 181 ILE N N 15 114.327 0.27 . 1 . . . . . 173 I N . 27577 1 1020 . 1 1 182 182 ARG H H 1 8.406 0.03 . 1 . . . . . 174 R NH . 27577 1 1021 . 1 1 182 182 ARG C C 13 177.772 0.4 . 1 . . . . . 174 R C . 27577 1 1022 . 1 1 182 182 ARG CA C 13 60.085 1.3 . 1 . . . . . 174 R CA . 27577 1 1023 . 1 1 182 182 ARG CB C 13 29.157 1.6 . 1 . . . . . 174 R CB . 27577 1 1024 . 1 1 182 182 ARG N N 15 119.704 0.27 . 1 . . . . . 174 R N . 27577 1 1025 . 1 1 183 183 ALA H H 1 7.843 0.03 . 1 . . . . . 175 A NH . 27577 1 1026 . 1 1 183 183 ALA C C 13 177.593 0.4 . 1 . . . . . 175 A C . 27577 1 1027 . 1 1 183 183 ALA CA C 13 53.73 1.3 . 1 . . . . . 175 A CA . 27577 1 1028 . 1 1 183 183 ALA CB C 13 16.993 1.6 . 1 . . . . . 175 A CB . 27577 1 1029 . 1 1 183 183 ALA N N 15 118.611 0.27 . 1 . . . . . 175 A N . 27577 1 1030 . 1 1 184 184 VAL H H 1 7.234 0.03 . 1 . . . . . 176 V NH . 27577 1 1031 . 1 1 184 184 VAL HG11 H 1 0.963 0.03 . 2 . . . . . 176 V HG1 . 27577 1 1032 . 1 1 184 184 VAL HG12 H 1 0.963 0.03 . 2 . . . . . 176 V HG1 . 27577 1 1033 . 1 1 184 184 VAL HG13 H 1 0.963 0.03 . 2 . . . . . 176 V HG1 . 27577 1 1034 . 1 1 184 184 VAL HG21 H 1 0.944 0.03 . 2 . . . . . 176 V HG2 . 27577 1 1035 . 1 1 184 184 VAL HG22 H 1 0.944 0.03 . 2 . . . . . 176 V HG2 . 27577 1 1036 . 1 1 184 184 VAL HG23 H 1 0.944 0.03 . 2 . . . . . 176 V HG2 . 27577 1 1037 . 1 1 184 184 VAL C C 13 177.392 0.4 . 1 . . . . . 176 V C . 27577 1 1038 . 1 1 184 184 VAL CA C 13 63.506 1.3 . 1 . . . . . 176 V CA . 27577 1 1039 . 1 1 184 184 VAL CB C 13 32.269 1.6 . 1 . . . . . 176 V CB . 27577 1 1040 . 1 1 184 184 VAL CG1 C 13 21.574 0.2 . 1 . . . . . 176 V CG1 . 27577 1 1041 . 1 1 184 184 VAL CG2 C 13 22.251 0.2 . 1 . . . . . 176 V CG2 . 27577 1 1042 . 1 1 184 184 VAL N N 15 114.559 0.27 . 1 . . . . . 176 V N . 27577 1 1043 . 1 1 185 185 LEU H H 1 8.08 0.03 . 1 . . . . . 177 L NH . 27577 1 1044 . 1 1 185 185 LEU HD11 H 1 0.755 0.03 . 2 . . . . . 177 L HD1 . 27577 1 1045 . 1 1 185 185 LEU HD12 H 1 0.755 0.03 . 2 . . . . . 177 L HD1 . 27577 1 1046 . 1 1 185 185 LEU HD13 H 1 0.755 0.03 . 2 . . . . . 177 L HD1 . 27577 1 1047 . 1 1 185 185 LEU HD21 H 1 0.753 0.03 . 2 . . . . . 177 L HD2 . 27577 1 1048 . 1 1 185 185 LEU HD22 H 1 0.753 0.03 . 2 . . . . . 177 L HD2 . 27577 1 1049 . 1 1 185 185 LEU HD23 H 1 0.753 0.03 . 2 . . . . . 177 L HD2 . 27577 1 1050 . 1 1 185 185 LEU C C 13 177.851 0.4 . 1 . . . . . 177 L C . 27577 1 1051 . 1 1 185 185 LEU CA C 13 56.089 1.3 . 1 . . . . . 177 L CA . 27577 1 1052 . 1 1 185 185 LEU CB C 13 41.628 1.6 . 1 . . . . . 177 L CB . 27577 1 1053 . 1 1 185 185 LEU CD1 C 13 25.508 0.2 . 1 . . . . . 177 L CD1 . 27577 1 1054 . 1 1 185 185 LEU CD2 C 13 22.33 0.2 . 1 . . . . . 177 L CD2 . 27577 1 1055 . 1 1 185 185 LEU N N 15 117.691 0.27 . 1 . . . . . 177 L N . 27577 1 1056 . 1 1 186 186 CYS H H 1 8.204 0.03 . 1 . . . . . 178 C NH . 27577 1 1057 . 1 1 186 186 CYS CA C 13 55.935 1.3 . 1 . . . . . 178 C CA . 27577 1 1058 . 1 1 186 186 CYS CB C 13 26.864 1.6 . 1 . . . . . 178 C CB . 27577 1 1059 . 1 1 186 186 CYS N N 15 117.955 0.27 . 1 . . . . . 178 C N . 27577 1 1060 . 1 1 189 189 PRO C C 13 176.961 0.4 . 1 . . . . . 181 P C . 27577 1 1061 . 1 1 189 189 PRO CA C 13 62.44 1.3 . 1 . . . . . 181 P CA . 27577 1 1062 . 1 1 189 189 PRO CB C 13 30.889 1.6 . 1 . . . . . 181 P CB . 27577 1 1063 . 1 1 190 190 VAL H H 1 8.034 0.03 . 1 . . . . . 182 V NH . 27577 1 1064 . 1 1 190 190 VAL HG11 H 1 0.928 0.03 . 2 . . . . . 182 V HG1 . 27577 1 1065 . 1 1 190 190 VAL HG12 H 1 0.928 0.03 . 2 . . . . . 182 V HG1 . 27577 1 1066 . 1 1 190 190 VAL HG13 H 1 0.928 0.03 . 2 . . . . . 182 V HG1 . 27577 1 1067 . 1 1 190 190 VAL HG21 H 1 0.956 0.03 . 2 . . . . . 182 V HG2 . 27577 1 1068 . 1 1 190 190 VAL HG22 H 1 0.956 0.03 . 2 . . . . . 182 V HG2 . 27577 1 1069 . 1 1 190 190 VAL HG23 H 1 0.956 0.03 . 2 . . . . . 182 V HG2 . 27577 1 1070 . 1 1 190 190 VAL C C 13 175.945 0.4 . 1 . . . . . 182 V C . 27577 1 1071 . 1 1 190 190 VAL CA C 13 62.053 1.3 . 1 . . . . . 182 V CA . 27577 1 1072 . 1 1 190 190 VAL CB C 13 32.088 1.6 . 1 . . . . . 182 V CB . 27577 1 1073 . 1 1 190 190 VAL CG1 C 13 20.957 0.2 . 1 . . . . . 182 V CG1 . 27577 1 1074 . 1 1 190 190 VAL CG2 C 13 20.461 0.2 . 1 . . . . . 182 V CG2 . 27577 1 1075 . 1 1 190 190 VAL N N 15 120.055 0.27 . 1 . . . . . 182 V N . 27577 1 1076 . 1 1 191 191 LYS H H 1 8.243 0.03 . 1 . . . . . 183 K NH . 27577 1 1077 . 1 1 191 191 LYS CA C 13 55.872 1.3 . 1 . . . . . 183 K CA . 27577 1 1078 . 1 1 191 191 LYS CB C 13 32.097 1.6 . 1 . . . . . 183 K CB . 27577 1 1079 . 1 1 191 191 LYS N N 15 125.861 0.27 . 1 . . . . . 183 K N . 27577 1 1080 . 1 1 192 192 LYS H H 1 7.905 0.03 . 1 . . . . . 184 K NH . 27577 1 1081 . 1 1 192 192 LYS CA C 13 57.291 1.3 . 1 . . . . . 184 K CA . 27577 1 1082 . 1 1 192 192 LYS CB C 13 32.702 1.6 . 1 . . . . . 184 K CB . 27577 1 1083 . 1 1 192 192 LYS N N 15 129.009 0.27 . 1 . . . . . 184 K N . 27577 1 stop_ save_