data_26787 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26787 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for human RIT1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-25 _Entry.Accession_date 2016-04-25 _Entry.Last_release_date 2016-09-02 _Entry.Original_release_date 2016-09-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Zhenhao Fang . . . . 26787 2 Christopher Marshall . B. . . 26787 3 Jiani Yin . C. . . 26787 4 Mohammad Mazhab-Jafari . T. . . 26787 5 Genevieve Gasmi-Seabrook . M.C. . . 26787 6 Matthew Smith . J. . . 26787 7 Tadateru Nishikawa . B. . . 26787 8 Yang Xu . . . . 26787 9 Benjamin Neel . G. . . 26787 10 Mitsuhiko Ikura . . . . 26787 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ikura group, UHN' . 26787 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26787 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 418 26787 '15N chemical shifts' 128 26787 '1H chemical shifts' 128 26787 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-09-02 . original BMRB . 26787 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26787 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27226556 _Citation.Full_citation . _Citation.Title ; Biochemical Classification of Disease-associated Mutants of RAS-like Protein Expressed in Many Tissues (RIT1) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 30 _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 15641 _Citation.Page_last 15652 _Citation.Year 2016 _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 Zhenhao Fang . . . . 26787 1 2 Christopher Marshall . B. . . 26787 1 3 Jiani Yin . C. . . 26787 1 4 Mohammad Mazhab-Jafari . T. . . 26787 1 5 Genevieve Gasmi-Seabrook . M.C. . . 26787 1 6 Matthew Smith . J. . . 26787 1 7 Yang Xu . . . . 26787 1 8 Benjamin Neel . G. . . 26787 1 9 Mitsuhiko Ikura . . . . 26787 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Cancer 26787 1 'GTP hydrolysis' 26787 1 'Noonan Syndrome' 26787 1 'Nuclear Magnetic Resonance (NMR)' 26787 1 'RAS protein' 26787 1 RIT1 26787 1 'nucleotide exchange' 26787 1 'small GTPase' 26787 1 structure-function 26787 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26787 _Assembly.ID 1 _Assembly.Name RIT1-assembly _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 yes _Assembly.Thiol_state . _Assembly.Molecular_mass 21173.1 _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 RIT1 1 $RIT1 A . yes native no no . . . 26787 1 2 GDP 2 $entity_GDP A . no native no no . . . 26787 1 3 MG 3 $entity_MG A . no native no no . . . 26787 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RIT1 _Entity.Sf_category entity _Entity.Sf_framecode RIT1 _Entity.Entry_ID 26787 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RIT1 _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 ; GSHMGLSREYKLVMLGAGGV GKSAMTMQFISHRFPEDHDP TIEDAYKIRIRIDDEPANLD ILDTAGQAEFTAMRDQYMRA GEGFIICYSITDRRSFHEVR EFKQLIYRVRRTDDTPVVLV GNKSDLKQLRQVTKEEGLAL AREFSCPFFETSAAYRYYID DVFHALVREIRRKEKEAVL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 13-191 _Entity.Polymer_author_seq_details ; Residues 13-16 represent a vector derived sequence. Residues 17-191 is RIT1 sequence that contains G domain. ; _Entity.Ambiguous_conformational_states yes _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 179 _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 20705.59 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 13 GLY . 26787 1 2 14 SER . 26787 1 3 15 HIS . 26787 1 4 16 MET . 26787 1 5 17 GLY . 26787 1 6 18 LEU . 26787 1 7 19 SER . 26787 1 8 20 ARG . 26787 1 9 21 GLU . 26787 1 10 22 TYR . 26787 1 11 23 LYS . 26787 1 12 24 LEU . 26787 1 13 25 VAL . 26787 1 14 26 MET . 26787 1 15 27 LEU . 26787 1 16 28 GLY . 26787 1 17 29 ALA . 26787 1 18 30 GLY . 26787 1 19 31 GLY . 26787 1 20 32 VAL . 26787 1 21 33 GLY . 26787 1 22 34 LYS . 26787 1 23 35 SER . 26787 1 24 36 ALA . 26787 1 25 37 MET . 26787 1 26 38 THR . 26787 1 27 39 MET . 26787 1 28 40 GLN . 26787 1 29 41 PHE . 26787 1 30 42 ILE . 26787 1 31 43 SER . 26787 1 32 44 HIS . 26787 1 33 45 ARG . 26787 1 34 46 PHE . 26787 1 35 47 PRO . 26787 1 36 48 GLU . 26787 1 37 49 ASP . 26787 1 38 50 HIS . 26787 1 39 51 ASP . 26787 1 40 52 PRO . 26787 1 41 53 THR . 26787 1 42 54 ILE . 26787 1 43 55 GLU . 26787 1 44 56 ASP . 26787 1 45 57 ALA . 26787 1 46 58 TYR . 26787 1 47 59 LYS . 26787 1 48 60 ILE . 26787 1 49 61 ARG . 26787 1 50 62 ILE . 26787 1 51 63 ARG . 26787 1 52 64 ILE . 26787 1 53 65 ASP . 26787 1 54 66 ASP . 26787 1 55 67 GLU . 26787 1 56 68 PRO . 26787 1 57 69 ALA . 26787 1 58 70 ASN . 26787 1 59 71 LEU . 26787 1 60 72 ASP . 26787 1 61 73 ILE . 26787 1 62 74 LEU . 26787 1 63 75 ASP . 26787 1 64 76 THR . 26787 1 65 77 ALA . 26787 1 66 78 GLY . 26787 1 67 79 GLN . 26787 1 68 80 ALA . 26787 1 69 81 GLU . 26787 1 70 82 PHE . 26787 1 71 83 THR . 26787 1 72 84 ALA . 26787 1 73 85 MET . 26787 1 74 86 ARG . 26787 1 75 87 ASP . 26787 1 76 88 GLN . 26787 1 77 89 TYR . 26787 1 78 90 MET . 26787 1 79 91 ARG . 26787 1 80 92 ALA . 26787 1 81 93 GLY . 26787 1 82 94 GLU . 26787 1 83 95 GLY . 26787 1 84 96 PHE . 26787 1 85 97 ILE . 26787 1 86 98 ILE . 26787 1 87 99 CYS . 26787 1 88 100 TYR . 26787 1 89 101 SER . 26787 1 90 102 ILE . 26787 1 91 103 THR . 26787 1 92 104 ASP . 26787 1 93 105 ARG . 26787 1 94 106 ARG . 26787 1 95 107 SER . 26787 1 96 108 PHE . 26787 1 97 109 HIS . 26787 1 98 110 GLU . 26787 1 99 111 VAL . 26787 1 100 112 ARG . 26787 1 101 113 GLU . 26787 1 102 114 PHE . 26787 1 103 115 LYS . 26787 1 104 116 GLN . 26787 1 105 117 LEU . 26787 1 106 118 ILE . 26787 1 107 119 TYR . 26787 1 108 120 ARG . 26787 1 109 121 VAL . 26787 1 110 122 ARG . 26787 1 111 123 ARG . 26787 1 112 124 THR . 26787 1 113 125 ASP . 26787 1 114 126 ASP . 26787 1 115 127 THR . 26787 1 116 128 PRO . 26787 1 117 129 VAL . 26787 1 118 130 VAL . 26787 1 119 131 LEU . 26787 1 120 132 VAL . 26787 1 121 133 GLY . 26787 1 122 134 ASN . 26787 1 123 135 LYS . 26787 1 124 136 SER . 26787 1 125 137 ASP . 26787 1 126 138 LEU . 26787 1 127 139 LYS . 26787 1 128 140 GLN . 26787 1 129 141 LEU . 26787 1 130 142 ARG . 26787 1 131 143 GLN . 26787 1 132 144 VAL . 26787 1 133 145 THR . 26787 1 134 146 LYS . 26787 1 135 147 GLU . 26787 1 136 148 GLU . 26787 1 137 149 GLY . 26787 1 138 150 LEU . 26787 1 139 151 ALA . 26787 1 140 152 LEU . 26787 1 141 153 ALA . 26787 1 142 154 ARG . 26787 1 143 155 GLU . 26787 1 144 156 PHE . 26787 1 145 157 SER . 26787 1 146 158 CYS . 26787 1 147 159 PRO . 26787 1 148 160 PHE . 26787 1 149 161 PHE . 26787 1 150 162 GLU . 26787 1 151 163 THR . 26787 1 152 164 SER . 26787 1 153 165 ALA . 26787 1 154 166 ALA . 26787 1 155 167 TYR . 26787 1 156 168 ARG . 26787 1 157 169 TYR . 26787 1 158 170 TYR . 26787 1 159 171 ILE . 26787 1 160 172 ASP . 26787 1 161 173 ASP . 26787 1 162 174 VAL . 26787 1 163 175 PHE . 26787 1 164 176 HIS . 26787 1 165 177 ALA . 26787 1 166 178 LEU . 26787 1 167 179 VAL . 26787 1 168 180 ARG . 26787 1 169 181 GLU . 26787 1 170 182 ILE . 26787 1 171 183 ARG . 26787 1 172 184 ARG . 26787 1 173 185 LYS . 26787 1 174 186 GLU . 26787 1 175 187 LYS . 26787 1 176 188 GLU . 26787 1 177 189 ALA . 26787 1 178 190 VAL . 26787 1 179 191 LEU . 26787 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 26787 1 . SER 2 2 26787 1 . HIS 3 3 26787 1 . MET 4 4 26787 1 . GLY 5 5 26787 1 . LEU 6 6 26787 1 . SER 7 7 26787 1 . ARG 8 8 26787 1 . GLU 9 9 26787 1 . TYR 10 10 26787 1 . LYS 11 11 26787 1 . LEU 12 12 26787 1 . VAL 13 13 26787 1 . MET 14 14 26787 1 . LEU 15 15 26787 1 . GLY 16 16 26787 1 . ALA 17 17 26787 1 . GLY 18 18 26787 1 . GLY 19 19 26787 1 . VAL 20 20 26787 1 . GLY 21 21 26787 1 . LYS 22 22 26787 1 . SER 23 23 26787 1 . ALA 24 24 26787 1 . MET 25 25 26787 1 . THR 26 26 26787 1 . MET 27 27 26787 1 . GLN 28 28 26787 1 . PHE 29 29 26787 1 . ILE 30 30 26787 1 . SER 31 31 26787 1 . HIS 32 32 26787 1 . ARG 33 33 26787 1 . PHE 34 34 26787 1 . PRO 35 35 26787 1 . GLU 36 36 26787 1 . ASP 37 37 26787 1 . HIS 38 38 26787 1 . ASP 39 39 26787 1 . PRO 40 40 26787 1 . THR 41 41 26787 1 . ILE 42 42 26787 1 . GLU 43 43 26787 1 . ASP 44 44 26787 1 . ALA 45 45 26787 1 . TYR 46 46 26787 1 . LYS 47 47 26787 1 . ILE 48 48 26787 1 . ARG 49 49 26787 1 . ILE 50 50 26787 1 . ARG 51 51 26787 1 . ILE 52 52 26787 1 . ASP 53 53 26787 1 . ASP 54 54 26787 1 . GLU 55 55 26787 1 . PRO 56 56 26787 1 . ALA 57 57 26787 1 . ASN 58 58 26787 1 . LEU 59 59 26787 1 . ASP 60 60 26787 1 . ILE 61 61 26787 1 . LEU 62 62 26787 1 . ASP 63 63 26787 1 . THR 64 64 26787 1 . ALA 65 65 26787 1 . GLY 66 66 26787 1 . GLN 67 67 26787 1 . ALA 68 68 26787 1 . GLU 69 69 26787 1 . PHE 70 70 26787 1 . THR 71 71 26787 1 . ALA 72 72 26787 1 . MET 73 73 26787 1 . ARG 74 74 26787 1 . ASP 75 75 26787 1 . GLN 76 76 26787 1 . TYR 77 77 26787 1 . MET 78 78 26787 1 . ARG 79 79 26787 1 . ALA 80 80 26787 1 . GLY 81 81 26787 1 . GLU 82 82 26787 1 . GLY 83 83 26787 1 . PHE 84 84 26787 1 . ILE 85 85 26787 1 . ILE 86 86 26787 1 . CYS 87 87 26787 1 . TYR 88 88 26787 1 . SER 89 89 26787 1 . ILE 90 90 26787 1 . THR 91 91 26787 1 . ASP 92 92 26787 1 . ARG 93 93 26787 1 . ARG 94 94 26787 1 . SER 95 95 26787 1 . PHE 96 96 26787 1 . HIS 97 97 26787 1 . GLU 98 98 26787 1 . VAL 99 99 26787 1 . ARG 100 100 26787 1 . GLU 101 101 26787 1 . PHE 102 102 26787 1 . LYS 103 103 26787 1 . GLN 104 104 26787 1 . LEU 105 105 26787 1 . ILE 106 106 26787 1 . TYR 107 107 26787 1 . ARG 108 108 26787 1 . VAL 109 109 26787 1 . ARG 110 110 26787 1 . ARG 111 111 26787 1 . THR 112 112 26787 1 . ASP 113 113 26787 1 . ASP 114 114 26787 1 . THR 115 115 26787 1 . PRO 116 116 26787 1 . VAL 117 117 26787 1 . VAL 118 118 26787 1 . LEU 119 119 26787 1 . VAL 120 120 26787 1 . GLY 121 121 26787 1 . ASN 122 122 26787 1 . LYS 123 123 26787 1 . SER 124 124 26787 1 . ASP 125 125 26787 1 . LEU 126 126 26787 1 . LYS 127 127 26787 1 . GLN 128 128 26787 1 . LEU 129 129 26787 1 . ARG 130 130 26787 1 . GLN 131 131 26787 1 . VAL 132 132 26787 1 . THR 133 133 26787 1 . LYS 134 134 26787 1 . GLU 135 135 26787 1 . GLU 136 136 26787 1 . GLY 137 137 26787 1 . LEU 138 138 26787 1 . ALA 139 139 26787 1 . LEU 140 140 26787 1 . ALA 141 141 26787 1 . ARG 142 142 26787 1 . GLU 143 143 26787 1 . PHE 144 144 26787 1 . SER 145 145 26787 1 . CYS 146 146 26787 1 . PRO 147 147 26787 1 . PHE 148 148 26787 1 . PHE 149 149 26787 1 . GLU 150 150 26787 1 . THR 151 151 26787 1 . SER 152 152 26787 1 . ALA 153 153 26787 1 . ALA 154 154 26787 1 . TYR 155 155 26787 1 . ARG 156 156 26787 1 . TYR 157 157 26787 1 . TYR 158 158 26787 1 . ILE 159 159 26787 1 . ASP 160 160 26787 1 . ASP 161 161 26787 1 . VAL 162 162 26787 1 . PHE 163 163 26787 1 . HIS 164 164 26787 1 . ALA 165 165 26787 1 . LEU 166 166 26787 1 . VAL 167 167 26787 1 . ARG 168 168 26787 1 . GLU 169 169 26787 1 . ILE 170 170 26787 1 . ARG 171 171 26787 1 . ARG 172 172 26787 1 . LYS 173 173 26787 1 . GLU 174 174 26787 1 . LYS 175 175 26787 1 . GLU 176 176 26787 1 . ALA 177 177 26787 1 . VAL 178 178 26787 1 . LEU 179 179 26787 1 stop_ save_ save_entity_GDP _Entity.Sf_category entity _Entity.Sf_framecode entity_GDP _Entity.Entry_ID 26787 _Entity.ID 2 _Entity.BMRB_code GDP _Entity.Name GUANOSINE-5'-DIPHOSPHATE _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 2 _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 26787 2 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 26787 2 GDP 'Three letter code' 26787 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 GDP $chem_comp_GDP 26787 2 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 26787 _Entity.ID 3 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _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 3 _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 26787 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 26787 3 MG 'Three letter code' 26787 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 MG $chem_comp_MG 26787 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 26787 _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 $RIT1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26787 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 26787 _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 $RIT1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 26787 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GDP _Chem_comp.Entry_ID 26787 _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.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 26787 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 26787 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 26787 GDP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 12.01 26787 GDP QGWNDRXFNXRZMB-UUOKFMHZSA-N InChIKey InChI 1.03 26787 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 26787 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 26787 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 26787 GDP "guanosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 26787 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 . 26787 GDP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 14.317 . 18.299 . 28.131 . -6.829 -0.831 -0.300 2 . 26787 GDP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 14.465 . 15.868 . 28.851 . -6.293 -1.885 1.930 3 . 26787 GDP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 12.657 . 17.014 . 29.609 . -5.234 -2.787 -0.301 4 . 26787 GDP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 13.031 . 16.438 . 26.904 . -4.519 -0.438 0.638 5 . 26787 GDP PA PA PA PA . P . . N 0 . . . 1 no no . . . . 12.164 . 17.382 . 25.843 . -3.821 0.633 -0.340 6 . 26787 GDP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 11.308 . 16.310 . 25.239 . -3.718 0.063 -1.702 7 . 26787 GDP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 11.654 . 18.737 . 26.082 . -4.708 1.976 -0.386 8 . 26787 GDP O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 13.417 . 17.470 . 24.852 . -2.348 0.981 0.208 9 . 26787 GDP C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 14.543 . 18.324 . 25.037 . -1.434 1.823 -0.497 10 . 26787 GDP C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 15.043 . 18.710 . 23.648 . -0.133 1.943 0.299 11 . 26787 GDP O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 15.183 . 17.536 . 22.793 . 0.533 0.670 0.344 12 . 26787 GDP C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 13.926 . 19.400 . 22.829 . 0.820 2.933 -0.399 13 . 26787 GDP O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 14.002 . 20.787 . 23.226 . 1.125 4.028 0.467 14 . 26787 GDP C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 14.511 . 19.303 . 21.406 . 2.091 2.098 -0.686 15 . 26787 GDP O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 15.627 . 20.165 . 21.220 . 3.271 2.861 -0.428 16 . 26787 GDP C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 15.015 . 17.874 . 21.438 . 1.952 0.935 0.329 17 . 26787 GDP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 13.968 . 16.928 . 20.922 . 2.691 -0.243 -0.132 18 . 26787 GDP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.129 . 16.056 . 21.555 . 2.200 -1.252 -0.908 19 . 26787 GDP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 12.358 . 15.405 . 20.737 . 3.131 -2.134 -1.125 20 . 26787 GDP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 12.701 . 15.869 . 19.474 . 4.272 -1.746 -0.504 21 . 26787 GDP C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 12.214 . 15.545 . 18.183 . 5.571 -2.295 -0.396 22 . 26787 GDP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 11.326 . 14.728 . 17.882 . 5.850 -3.350 -0.939 23 . 26787 GDP N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 12.870 . 16.282 . 17.187 . 6.495 -1.620 0.324 24 . 26787 GDP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 13.858 . 17.205 . 17.402 . 6.171 -0.441 0.927 25 . 26787 GDP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 14.348 . 17.795 . 16.316 . 7.130 0.222 1.651 26 . 26787 GDP N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 14.329 . 17.524 . 18.614 . 4.968 0.079 0.834 27 . 26787 GDP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 13.701 . 16.819 . 19.565 . 4.003 -0.529 0.133 28 . 26787 GDP HOB2 HOB2 HOB2 HOB2 . H . . N 0 . . . 0 no no . . . . 15.376 . 16.131 . 28.902 . -7.033 -2.508 1.908 29 . 26787 GDP HOB3 HOB3 HOB3 HOB3 . H . . N 0 . . . 0 no no . . . . 12.643 . 17.873 . 30.015 . -4.521 -3.259 0.151 30 . 26787 GDP HOA2 HOA2 HOA2 HOA2 . H . . N 0 . . . 0 no no . . . . 10.749 . 18.789 . 25.799 . -4.818 2.404 0.474 31 . 26787 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 . 26787 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 . 26787 GDP H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 15.955 . 19.324 . 23.692 . -0.349 2.285 1.312 34 . 26787 GDP H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 12.939 . 18.927 . 22.938 . 0.380 3.294 -1.329 35 . 26787 GDP HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no yes . . . . 13.340 . 21.286 . 22.762 . 1.722 4.683 0.078 36 . 26787 GDP H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 13.729 . 19.439 . 20.644 . 2.088 1.724 -1.710 37 . 26787 GDP HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 15.954 . 20.073 . 20.333 . 3.357 3.652 -0.979 38 . 26787 GDP H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 15.948 . 17.778 . 20.863 . 2.295 1.244 1.316 39 . 26787 GDP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 13.109 . 15.921 . 22.626 . 1.190 -1.310 -1.285 40 . 26787 GDP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 12.593 . 16.120 . 16.240 . 7.392 -1.977 0.412 41 . 26787 GDP HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no no . . . . 15.071 . 18.480 . 16.402 . 8.023 -0.150 1.728 42 . 26787 GDP HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 13.993 . 17.554 . 15.413 . 6.915 1.062 2.086 43 . 26787 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 . 26787 GDP 2 . SING PB O2B no N 2 . 26787 GDP 3 . SING PB O3B no N 3 . 26787 GDP 4 . SING PB O3A no N 4 . 26787 GDP 5 . SING O2B HOB2 no N 5 . 26787 GDP 6 . SING O3B HOB3 no N 6 . 26787 GDP 7 . SING O3A PA no N 7 . 26787 GDP 8 . DOUB PA O1A no N 8 . 26787 GDP 9 . SING PA O2A no N 9 . 26787 GDP 10 . SING PA O5' no N 10 . 26787 GDP 11 . SING O2A HOA2 no N 11 . 26787 GDP 12 . SING O5' C5' no N 12 . 26787 GDP 13 . SING C5' C4' no N 13 . 26787 GDP 14 . SING C5' H5' no N 14 . 26787 GDP 15 . SING C5' H5'' no N 15 . 26787 GDP 16 . SING C4' O4' no N 16 . 26787 GDP 17 . SING C4' C3' no N 17 . 26787 GDP 18 . SING C4' H4' no N 18 . 26787 GDP 19 . SING O4' C1' no N 19 . 26787 GDP 20 . SING C3' O3' no N 20 . 26787 GDP 21 . SING C3' C2' no N 21 . 26787 GDP 22 . SING C3' H3' no N 22 . 26787 GDP 23 . SING O3' HO3' no N 23 . 26787 GDP 24 . SING C2' O2' no N 24 . 26787 GDP 25 . SING C2' C1' no N 25 . 26787 GDP 26 . SING C2' H2' no N 26 . 26787 GDP 27 . SING O2' HO2' no N 27 . 26787 GDP 28 . SING C1' N9 no N 28 . 26787 GDP 29 . SING C1' H1' no N 29 . 26787 GDP 30 . SING N9 C8 yes N 30 . 26787 GDP 31 . SING N9 C4 yes N 31 . 26787 GDP 32 . DOUB C8 N7 yes N 32 . 26787 GDP 33 . SING C8 H8 no N 33 . 26787 GDP 34 . SING N7 C5 yes N 34 . 26787 GDP 35 . SING C5 C6 no N 35 . 26787 GDP 36 . DOUB C5 C4 yes N 36 . 26787 GDP 37 . DOUB C6 O6 no N 37 . 26787 GDP 38 . SING C6 N1 no N 38 . 26787 GDP 39 . SING N1 C2 no N 39 . 26787 GDP 40 . SING N1 HN1 no N 40 . 26787 GDP 41 . SING C2 N2 no N 41 . 26787 GDP 42 . DOUB C2 N3 no N 42 . 26787 GDP 43 . SING N2 HN21 no N 43 . 26787 GDP 44 . SING N2 HN22 no N 44 . 26787 GDP 45 . SING N3 C4 no N 45 . 26787 GDP stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 26787 _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.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 26787 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 26787 MG [Mg++] SMILES CACTVS 3.341 26787 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 26787 MG [Mg+2] SMILES ACDLabs 10.04 26787 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 26787 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26787 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 26787 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26787 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 . 26787 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26787 _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 RIT1 '[U-100% 13C; U-100% 15N]' . . 1 $RIT1 . . 0.8 . . mM . . . . 26787 1 2 GUANOSINE-5'-DIPHOSPHATE 'natural abundance' . . 2 $entity_GDP . . 4 . . mM . . . . 26787 1 3 'MAGNESIUM ION' 'natural abundance' . . 3 $entity_MG . . 5 . . mM . . . . 26787 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26787 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26787 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 26787 _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' 0.465 . M 26787 1 pH 8 . pH 26787 1 pressure 1 . atm 26787 1 temperature 298 . K 26787 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26787 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26787 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26787 1 'data analysis' 26787 1 'peak picking' 26787 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26787 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26787 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26787 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 26787 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26787 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26787 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26787 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26787 _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 . 800 . . . 26787 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 26787 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26787 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26787 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26787 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26787 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26787 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 26787 _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 . . . . . 26787 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26787 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26787 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 26787 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26787 1 2 '3D CBCA(CO)NH' . . . 26787 1 3 '3D HNCACB' . . . 26787 1 4 '3D HNCO' . . . 26787 1 5 '3D HN(CA)CO' . . . 26787 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 HIS C C 13 175.902 0 . 1 . . . . 15 HIS C . 26787 1 2 . 1 1 3 3 HIS CA C 13 54.941 0 . 1 . . . . 15 HIS CA . 26787 1 3 . 1 1 3 3 HIS CB C 13 31.728 0 . 1 . . . . 15 HIS CB . 26787 1 4 . 1 1 4 4 MET H H 1 8.495 0.002 . 1 . . . . 16 MET H . 26787 1 5 . 1 1 4 4 MET C C 13 176.848 0 . 1 . . . . 16 MET C . 26787 1 6 . 1 1 4 4 MET CA C 13 55.415 0.036 . 1 . . . . 16 MET CA . 26787 1 7 . 1 1 4 4 MET CB C 13 32.136 0.065 . 1 . . . . 16 MET CB . 26787 1 8 . 1 1 4 4 MET N N 15 120.58 0.011 . 1 . . . . 16 MET N . 26787 1 9 . 1 1 5 5 GLY H H 1 8.319 0.003 . 1 . . . . 17 GLY H . 26787 1 10 . 1 1 5 5 GLY C C 13 179.227 0.019 . 1 . . . . 17 GLY C . 26787 1 11 . 1 1 5 5 GLY CA C 13 45.438 0.069 . 1 . . . . 17 GLY CA . 26787 1 12 . 1 1 5 5 GLY N N 15 109.534 0.048 . 1 . . . . 17 GLY N . 26787 1 13 . 1 1 6 6 LEU H H 1 8.137 0.004 . 1 . . . . 18 LEU H . 26787 1 14 . 1 1 6 6 LEU C C 13 175.915 0.006 . 1 . . . . 18 LEU C . 26787 1 15 . 1 1 6 6 LEU CA C 13 55.248 0.019 . 1 . . . . 18 LEU CA . 26787 1 16 . 1 1 6 6 LEU CB C 13 42.415 0.09 . 1 . . . . 18 LEU CB . 26787 1 17 . 1 1 6 6 LEU N N 15 121.744 0.016 . 1 . . . . 18 LEU N . 26787 1 18 . 1 1 7 7 SER H H 1 8.251 0.003 . 1 . . . . 19 SER H . 26787 1 19 . 1 1 7 7 SER C C 13 179.569 0.003 . 1 . . . . 19 SER C . 26787 1 20 . 1 1 7 7 SER CA C 13 58.132 0.002 . 1 . . . . 19 SER CA . 26787 1 21 . 1 1 7 7 SER CB C 13 63.913 0.013 . 1 . . . . 19 SER CB . 26787 1 22 . 1 1 7 7 SER N N 15 116.513 0.026 . 1 . . . . 19 SER N . 26787 1 23 . 1 1 8 8 ARG H H 1 8.181 0.003 . 1 . . . . 20 ARG H . 26787 1 24 . 1 1 8 8 ARG C C 13 178.665 0.012 . 1 . . . . 20 ARG C . 26787 1 25 . 1 1 8 8 ARG CA C 13 55.672 0.046 . 1 . . . . 20 ARG CA . 26787 1 26 . 1 1 8 8 ARG CB C 13 31.018 0.074 . 1 . . . . 20 ARG CB . 26787 1 27 . 1 1 8 8 ARG N N 15 123.982 0.019 . 1 . . . . 20 ARG N . 26787 1 28 . 1 1 9 9 GLU H H 1 8.415 0.002 . 1 . . . . 21 GLU H . 26787 1 29 . 1 1 9 9 GLU C C 13 177.958 0.009 . 1 . . . . 21 GLU C . 26787 1 30 . 1 1 9 9 GLU CA C 13 54.538 0.101 . 1 . . . . 21 GLU CA . 26787 1 31 . 1 1 9 9 GLU CB C 13 32.222 0.041 . 1 . . . . 21 GLU CB . 26787 1 32 . 1 1 9 9 GLU N N 15 124.911 0.073 . 1 . . . . 21 GLU N . 26787 1 33 . 1 1 10 10 TYR H H 1 8.908 0.003 . 1 . . . . 22 TYR H . 26787 1 34 . 1 1 10 10 TYR C C 13 178.339 0.021 . 1 . . . . 22 TYR C . 26787 1 35 . 1 1 10 10 TYR CA C 13 55.771 0.072 . 1 . . . . 22 TYR CA . 26787 1 36 . 1 1 10 10 TYR CB C 13 39.672 0.042 . 1 . . . . 22 TYR CB . 26787 1 37 . 1 1 10 10 TYR N N 15 124.052 0.031 . 1 . . . . 22 TYR N . 26787 1 38 . 1 1 11 11 LYS H H 1 9.102 0.007 . 1 . . . . 23 LYS H . 26787 1 39 . 1 1 11 11 LYS C C 13 178.108 0.002 . 1 . . . . 23 LYS C . 26787 1 40 . 1 1 11 11 LYS CA C 13 55.541 0.057 . 1 . . . . 23 LYS CA . 26787 1 41 . 1 1 11 11 LYS CB C 13 33.552 0.014 . 1 . . . . 23 LYS CB . 26787 1 42 . 1 1 11 11 LYS N N 15 124.65 0.048 . 1 . . . . 23 LYS N . 26787 1 43 . 1 1 12 12 LEU H H 1 9.437 0.004 . 1 . . . . 24 LEU H . 26787 1 44 . 1 1 12 12 LEU C C 13 177.625 0.034 . 1 . . . . 24 LEU C . 26787 1 45 . 1 1 12 12 LEU CA C 13 52.284 0.061 . 1 . . . . 24 LEU CA . 26787 1 46 . 1 1 12 12 LEU CB C 13 44.471 0.057 . 1 . . . . 24 LEU CB . 26787 1 47 . 1 1 12 12 LEU N N 15 124.2 0.031 . 1 . . . . 24 LEU N . 26787 1 48 . 1 1 13 13 VAL H H 1 7.565 0.004 . 1 . . . . 25 VAL H . 26787 1 49 . 1 1 13 13 VAL C C 13 178.798 0.018 . 1 . . . . 25 VAL C . 26787 1 50 . 1 1 13 13 VAL CA C 13 61.534 0.039 . 1 . . . . 25 VAL CA . 26787 1 51 . 1 1 13 13 VAL CB C 13 34.676 0.145 . 1 . . . . 25 VAL CB . 26787 1 52 . 1 1 13 13 VAL N N 15 119.061 0.062 . 1 . . . . 25 VAL N . 26787 1 53 . 1 1 14 14 MET H H 1 8.8 0.008 . 1 . . . . 26 MET H . 26787 1 54 . 1 1 14 14 MET C C 13 178.712 0.019 . 1 . . . . 26 MET C . 26787 1 55 . 1 1 14 14 MET CA C 13 53.791 0.019 . 1 . . . . 26 MET CA . 26787 1 56 . 1 1 14 14 MET CB C 13 32.272 0.055 . 1 . . . . 26 MET CB . 26787 1 57 . 1 1 14 14 MET N N 15 125.263 0.06 . 1 . . . . 26 MET N . 26787 1 58 . 1 1 15 15 LEU H H 1 9.481 0.005 . 1 . . . . 27 LEU H . 26787 1 59 . 1 1 15 15 LEU C C 13 178.743 0.008 . 1 . . . . 27 LEU C . 26787 1 60 . 1 1 15 15 LEU CA C 13 52.961 0.087 . 1 . . . . 27 LEU CA . 26787 1 61 . 1 1 15 15 LEU CB C 13 45.773 0.096 . 1 . . . . 27 LEU CB . 26787 1 62 . 1 1 15 15 LEU N N 15 125.023 0.092 . 1 . . . . 27 LEU N . 26787 1 63 . 1 1 16 16 GLY H H 1 6.959 0.002 . 1 . . . . 28 GLY H . 26787 1 64 . 1 1 16 16 GLY C C 13 180.494 0.033 . 1 . . . . 28 GLY C . 26787 1 65 . 1 1 16 16 GLY CA C 13 45.683 0.037 . 1 . . . . 28 GLY CA . 26787 1 66 . 1 1 16 16 GLY N N 15 106.811 0.054 . 1 . . . . 28 GLY N . 26787 1 67 . 1 1 17 17 ALA H H 1 9.247 0.006 . 1 . . . . 29 ALA H . 26787 1 68 . 1 1 17 17 ALA C C 13 176.68 0.001 . 1 . . . . 29 ALA C . 26787 1 69 . 1 1 17 17 ALA CA C 13 52.589 0.034 . 1 . . . . 29 ALA CA . 26787 1 70 . 1 1 17 17 ALA CB C 13 19.249 0.058 . 1 . . . . 29 ALA CB . 26787 1 71 . 1 1 17 17 ALA N N 15 125.08 0.069 . 1 . . . . 29 ALA N . 26787 1 72 . 1 1 18 18 GLY H H 1 8.709 0.002 . 1 . . . . 30 GLY H . 26787 1 73 . 1 1 18 18 GLY C C 13 177.282 0.011 . 1 . . . . 30 GLY C . 26787 1 74 . 1 1 18 18 GLY CA C 13 46.898 0.017 . 1 . . . . 30 GLY CA . 26787 1 75 . 1 1 18 18 GLY N N 15 106.88 0.062 . 1 . . . . 30 GLY N . 26787 1 76 . 1 1 19 19 GLY H H 1 10.452 0.006 . 1 . . . . 31 GLY H . 26787 1 77 . 1 1 19 19 GLY C C 13 179.051 0 . 1 . . . . 31 GLY C . 26787 1 78 . 1 1 19 19 GLY CA C 13 46.29 0.172 . 1 . . . . 31 GLY CA . 26787 1 79 . 1 1 19 19 GLY N N 15 115.366 0.068 . 1 . . . . 31 GLY N . 26787 1 80 . 1 1 20 20 VAL H H 1 7.495 0.005 . 1 . . . . 32 VAL H . 26787 1 81 . 1 1 20 20 VAL C C 13 179.174 0.001 . 1 . . . . 32 VAL C . 26787 1 82 . 1 1 20 20 VAL CA C 13 62.79 0.009 . 1 . . . . 32 VAL CA . 26787 1 83 . 1 1 20 20 VAL CB C 13 32.108 0.247 . 1 . . . . 32 VAL CB . 26787 1 84 . 1 1 20 20 VAL N N 15 112.405 0.031 . 1 . . . . 32 VAL N . 26787 1 85 . 1 1 21 21 GLY H H 1 8.61 0.004 . 1 . . . . 33 GLY H . 26787 1 86 . 1 1 21 21 GLY C C 13 179.269 0.035 . 1 . . . . 33 GLY C . 26787 1 87 . 1 1 21 21 GLY CA C 13 45.809 0.035 . 1 . . . . 33 GLY CA . 26787 1 88 . 1 1 21 21 GLY N N 15 108.448 0.084 . 1 . . . . 33 GLY N . 26787 1 89 . 1 1 22 22 LYS H H 1 10.703 0.004 . 1 . . . . 34 LYS H . 26787 1 90 . 1 1 22 22 LYS CA C 13 60.38 0 . 1 . . . . 34 LYS CA . 26787 1 91 . 1 1 22 22 LYS CB C 13 29.898 0 . 1 . . . . 34 LYS CB . 26787 1 92 . 1 1 22 22 LYS N N 15 125.871 0.034 . 1 . . . . 34 LYS N . 26787 1 93 . 1 1 23 23 SER C C 13 177.213 0 . 1 . . . . 35 SER C . 26787 1 94 . 1 1 23 23 SER CA C 13 61.412 0 . 1 . . . . 35 SER CA . 26787 1 95 . 1 1 23 23 SER CB C 13 70.523 0 . 1 . . . . 35 SER CB . 26787 1 96 . 1 1 24 24 ALA H H 1 9.261 0.003 . 1 . . . . 36 ALA H . 26787 1 97 . 1 1 24 24 ALA C C 13 173.661 0.009 . 1 . . . . 36 ALA C . 26787 1 98 . 1 1 24 24 ALA CA C 13 55.537 0.072 . 1 . . . . 36 ALA CA . 26787 1 99 . 1 1 24 24 ALA CB C 13 19.043 0.196 . 1 . . . . 36 ALA CB . 26787 1 100 . 1 1 24 24 ALA N N 15 127.072 0.09 . 1 . . . . 36 ALA N . 26787 1 101 . 1 1 25 25 MET H H 1 9.095 0.004 . 1 . . . . 37 MET H . 26787 1 102 . 1 1 25 25 MET C C 13 175.504 0.009 . 1 . . . . 37 MET C . 26787 1 103 . 1 1 25 25 MET CA C 13 60.517 0.126 . 1 . . . . 37 MET CA . 26787 1 104 . 1 1 25 25 MET CB C 13 34.477 0.108 . 1 . . . . 37 MET CB . 26787 1 105 . 1 1 25 25 MET N N 15 116.964 0.049 . 1 . . . . 37 MET N . 26787 1 106 . 1 1 26 26 THR H H 1 8.13 0.005 . 1 . . . . 38 THR H . 26787 1 107 . 1 1 26 26 THR C C 13 179.632 0 . 1 . . . . 38 THR C . 26787 1 108 . 1 1 26 26 THR CA C 13 58.073 0 . 1 . . . . 38 THR CA . 26787 1 109 . 1 1 26 26 THR CB C 13 67.81 0 . 1 . . . . 38 THR CB . 26787 1 110 . 1 1 26 26 THR N N 15 116.552 0.074 . 1 . . . . 38 THR N . 26787 1 111 . 1 1 30 30 ILE C C 13 175.504 0 . 1 . . . . 42 ILE C . 26787 1 112 . 1 1 30 30 ILE CA C 13 62.789 0 . 1 . . . . 42 ILE CA . 26787 1 113 . 1 1 30 30 ILE CB C 13 38.034 0 . 1 . . . . 42 ILE CB . 26787 1 114 . 1 1 31 31 SER H H 1 8.22 0.006 . 1 . . . . 43 SER H . 26787 1 115 . 1 1 31 31 SER C C 13 179.573 0.014 . 1 . . . . 43 SER C . 26787 1 116 . 1 1 31 31 SER CA C 13 57.956 0.001 . 1 . . . . 43 SER CA . 26787 1 117 . 1 1 31 31 SER CB C 13 65.943 0.092 . 1 . . . . 43 SER CB . 26787 1 118 . 1 1 31 31 SER N N 15 112.822 0.086 . 1 . . . . 43 SER N . 26787 1 119 . 1 1 32 32 HIS H H 1 7.874 0.001 . 1 . . . . 44 HIS H . 26787 1 120 . 1 1 32 32 HIS C C 13 179.929 0.001 . 1 . . . . 44 HIS C . 26787 1 121 . 1 1 32 32 HIS CA C 13 57.435 0.017 . 1 . . . . 44 HIS CA . 26787 1 122 . 1 1 32 32 HIS CB C 13 26.291 0.001 . 1 . . . . 44 HIS CB . 26787 1 123 . 1 1 32 32 HIS N N 15 116.915 0.074 . 1 . . . . 44 HIS N . 26787 1 124 . 1 1 33 33 ARG H H 1 6.978 0.004 . 1 . . . . 45 ARG H . 26787 1 125 . 1 1 33 33 ARG C C 13 180.532 0.001 . 1 . . . . 45 ARG C . 26787 1 126 . 1 1 33 33 ARG CA C 13 54.481 0.123 . 1 . . . . 45 ARG CA . 26787 1 127 . 1 1 33 33 ARG CB C 13 33.602 0.178 . 1 . . . . 45 ARG CB . 26787 1 128 . 1 1 33 33 ARG N N 15 115.954 0.044 . 1 . . . . 45 ARG N . 26787 1 129 . 1 1 34 34 PHE H H 1 8.37 0.004 . 1 . . . . 46 PHE H . 26787 1 130 . 1 1 34 34 PHE C C 13 179.951 0 . 1 . . . . 46 PHE C . 26787 1 131 . 1 1 34 34 PHE CA C 13 56.057 0 . 1 . . . . 46 PHE CA . 26787 1 132 . 1 1 34 34 PHE CB C 13 39.714 0 . 1 . . . . 46 PHE CB . 26787 1 133 . 1 1 34 34 PHE N N 15 122.591 0.042 . 1 . . . . 46 PHE N . 26787 1 134 . 1 1 44 44 ASP C C 13 181.206 0 . 1 . . . . 56 ASP C . 26787 1 135 . 1 1 44 44 ASP CA C 13 52.172 0 . 1 . . . . 56 ASP CA . 26787 1 136 . 1 1 44 44 ASP CB C 13 43.431 0 . 1 . . . . 56 ASP CB . 26787 1 137 . 1 1 45 45 ALA H H 1 8.342 0.002 . 1 . . . . 57 ALA H . 26787 1 138 . 1 1 45 45 ALA C C 13 176.624 0.002 . 1 . . . . 57 ALA C . 26787 1 139 . 1 1 45 45 ALA CA C 13 49.724 0.012 . 1 . . . . 57 ALA CA . 26787 1 140 . 1 1 45 45 ALA CB C 13 21.711 0.077 . 1 . . . . 57 ALA CB . 26787 1 141 . 1 1 45 45 ALA N N 15 122.674 0.101 . 1 . . . . 57 ALA N . 26787 1 142 . 1 1 46 46 TYR H H 1 9.06 0.003 . 1 . . . . 58 TYR H . 26787 1 143 . 1 1 46 46 TYR C C 13 178.971 0.017 . 1 . . . . 58 TYR C . 26787 1 144 . 1 1 46 46 TYR CA C 13 57.145 0.121 . 1 . . . . 58 TYR CA . 26787 1 145 . 1 1 46 46 TYR CB C 13 42.24 0.038 . 1 . . . . 58 TYR CB . 26787 1 146 . 1 1 46 46 TYR N N 15 121.474 0.076 . 1 . . . . 58 TYR N . 26787 1 147 . 1 1 47 47 LYS H H 1 8.366 0.004 . 1 . . . . 59 LYS H . 26787 1 148 . 1 1 47 47 LYS C C 13 176.833 0.002 . 1 . . . . 59 LYS C . 26787 1 149 . 1 1 47 47 LYS CA C 13 55.077 0.07 . 1 . . . . 59 LYS CA . 26787 1 150 . 1 1 47 47 LYS CB C 13 35.7 0.128 . 1 . . . . 59 LYS CB . 26787 1 151 . 1 1 47 47 LYS N N 15 120.805 0.059 . 1 . . . . 59 LYS N . 26787 1 152 . 1 1 48 48 ILE H H 1 8.423 0.004 . 1 . . . . 60 ILE H . 26787 1 153 . 1 1 48 48 ILE C C 13 182.52 0.003 . 1 . . . . 60 ILE C . 26787 1 154 . 1 1 48 48 ILE CA C 13 60.299 0.031 . 1 . . . . 60 ILE CA . 26787 1 155 . 1 1 48 48 ILE CB C 13 41.051 0.05 . 1 . . . . 60 ILE CB . 26787 1 156 . 1 1 48 48 ILE N N 15 118.142 0.042 . 1 . . . . 60 ILE N . 26787 1 157 . 1 1 49 49 ARG H H 1 8.08 0.003 . 1 . . . . 61 ARG H . 26787 1 158 . 1 1 49 49 ARG C C 13 177.851 0.012 . 1 . . . . 61 ARG C . 26787 1 159 . 1 1 49 49 ARG CA C 13 54.828 0.04 . 1 . . . . 61 ARG CA . 26787 1 160 . 1 1 49 49 ARG CB C 13 31.582 0.105 . 1 . . . . 61 ARG CB . 26787 1 161 . 1 1 49 49 ARG N N 15 128.035 0.076 . 1 . . . . 61 ARG N . 26787 1 162 . 1 1 50 50 ILE H H 1 8.778 0.004 . 1 . . . . 62 ILE H . 26787 1 163 . 1 1 50 50 ILE C C 13 179.499 0.006 . 1 . . . . 62 ILE C . 26787 1 164 . 1 1 50 50 ILE CA C 13 58.772 0.046 . 1 . . . . 62 ILE CA . 26787 1 165 . 1 1 50 50 ILE CB C 13 42.3 0.044 . 1 . . . . 62 ILE CB . 26787 1 166 . 1 1 50 50 ILE N N 15 121.832 0.093 . 1 . . . . 62 ILE N . 26787 1 167 . 1 1 51 51 ARG H H 1 8.509 0.002 . 1 . . . . 63 ARG H . 26787 1 168 . 1 1 51 51 ARG C C 13 178.578 0 . 1 . . . . 63 ARG C . 26787 1 169 . 1 1 51 51 ARG CA C 13 56.642 0 . 1 . . . . 63 ARG CA . 26787 1 170 . 1 1 51 51 ARG CB C 13 31.719 0 . 1 . . . . 63 ARG CB . 26787 1 171 . 1 1 51 51 ARG N N 15 122.913 0.028 . 1 . . . . 63 ARG N . 26787 1 172 . 1 1 56 56 PRO C C 13 178.108 0 . 1 . . . . 68 PRO C . 26787 1 173 . 1 1 56 56 PRO CA C 13 63.218 0 . 1 . . . . 68 PRO CA . 26787 1 174 . 1 1 56 56 PRO CB C 13 32.338 0 . 1 . . . . 68 PRO CB . 26787 1 175 . 1 1 57 57 ALA H H 1 9 0.004 . 1 . . . . 69 ALA H . 26787 1 176 . 1 1 57 57 ALA C C 13 178.844 0.017 . 1 . . . . 69 ALA C . 26787 1 177 . 1 1 57 57 ALA CA C 13 51.195 0.091 . 1 . . . . 69 ALA CA . 26787 1 178 . 1 1 57 57 ALA CB C 13 21.855 0.114 . 1 . . . . 69 ALA CB . 26787 1 179 . 1 1 57 57 ALA N N 15 124.217 0.077 . 1 . . . . 69 ALA N . 26787 1 180 . 1 1 58 58 ASN H H 1 8.654 0.002 . 1 . . . . 70 ASN H . 26787 1 181 . 1 1 58 58 ASN C C 13 179.812 0.003 . 1 . . . . 70 ASN C . 26787 1 182 . 1 1 58 58 ASN CA C 13 52.634 0.025 . 1 . . . . 70 ASN CA . 26787 1 183 . 1 1 58 58 ASN CB C 13 38.768 0.026 . 1 . . . . 70 ASN CB . 26787 1 184 . 1 1 58 58 ASN N N 15 121.792 0.06 . 1 . . . . 70 ASN N . 26787 1 185 . 1 1 59 59 LEU H H 1 9.433 0.004 . 1 . . . . 71 LEU H . 26787 1 186 . 1 1 59 59 LEU C C 13 177.642 0.008 . 1 . . . . 71 LEU C . 26787 1 187 . 1 1 59 59 LEU CA C 13 53.838 0.056 . 1 . . . . 71 LEU CA . 26787 1 188 . 1 1 59 59 LEU CB C 13 43.79 0.06 . 1 . . . . 71 LEU CB . 26787 1 189 . 1 1 59 59 LEU N N 15 123.504 0.105 . 1 . . . . 71 LEU N . 26787 1 190 . 1 1 60 60 ASP H H 1 8.698 0.004 . 1 . . . . 72 ASP H . 26787 1 191 . 1 1 60 60 ASP C C 13 177.694 0 . 1 . . . . 72 ASP C . 26787 1 192 . 1 1 60 60 ASP CA C 13 53.844 0 . 1 . . . . 72 ASP CA . 26787 1 193 . 1 1 60 60 ASP CB C 13 43.424 0 . 1 . . . . 72 ASP CB . 26787 1 194 . 1 1 60 60 ASP N N 15 126.105 0.093 . 1 . . . . 72 ASP N . 26787 1 195 . 1 1 65 65 ALA C C 13 175.519 0 . 1 . . . . 77 ALA C . 26787 1 196 . 1 1 65 65 ALA CA C 13 51.531 0 . 1 . . . . 77 ALA CA . 26787 1 197 . 1 1 65 65 ALA CB C 13 21.204 0 . 1 . . . . 77 ALA CB . 26787 1 198 . 1 1 66 66 GLY H H 1 8.366 0.002 . 1 . . . . 78 GLY H . 26787 1 199 . 1 1 66 66 GLY C C 13 178.263 0.001 . 1 . . . . 78 GLY C . 26787 1 200 . 1 1 66 66 GLY CA C 13 46.276 0.028 . 1 . . . . 78 GLY CA . 26787 1 201 . 1 1 66 66 GLY N N 15 108.514 0.034 . 1 . . . . 78 GLY N . 26787 1 202 . 1 1 67 67 GLN H H 1 8.552 0.004 . 1 . . . . 79 GLN H . 26787 1 203 . 1 1 67 67 GLN C C 13 177.222 0.011 . 1 . . . . 79 GLN C . 26787 1 204 . 1 1 67 67 GLN CA C 13 56.56 0.104 . 1 . . . . 79 GLN CA . 26787 1 205 . 1 1 67 67 GLN CB C 13 28.959 0.11 . 1 . . . . 79 GLN CB . 26787 1 206 . 1 1 67 67 GLN N N 15 119.209 0.032 . 1 . . . . 79 GLN N . 26787 1 207 . 1 1 68 68 ALA H H 1 8.241 0.003 . 1 . . . . 80 ALA H . 26787 1 208 . 1 1 68 68 ALA C C 13 175.608 0.002 . 1 . . . . 80 ALA C . 26787 1 209 . 1 1 68 68 ALA CA C 13 52.826 0.003 . 1 . . . . 80 ALA CA . 26787 1 210 . 1 1 68 68 ALA CB C 13 19.026 0.144 . 1 . . . . 80 ALA CB . 26787 1 211 . 1 1 68 68 ALA N N 15 123.635 0.022 . 1 . . . . 80 ALA N . 26787 1 212 . 1 1 69 69 GLU H H 1 8.108 0.004 . 1 . . . . 81 GLU H . 26787 1 213 . 1 1 69 69 GLU C C 13 177.382 0.004 . 1 . . . . 81 GLU C . 26787 1 214 . 1 1 69 69 GLU CA C 13 57.495 0.057 . 1 . . . . 81 GLU CA . 26787 1 215 . 1 1 69 69 GLU CB C 13 30.009 0.097 . 1 . . . . 81 GLU CB . 26787 1 216 . 1 1 69 69 GLU N N 15 119.242 0.047 . 1 . . . . 81 GLU N . 26787 1 217 . 1 1 70 70 PHE H H 1 8.33 0.003 . 1 . . . . 82 PHE H . 26787 1 218 . 1 1 70 70 PHE C C 13 177.133 0.001 . 1 . . . . 82 PHE C . 26787 1 219 . 1 1 70 70 PHE CA C 13 57.477 0.03 . 1 . . . . 82 PHE CA . 26787 1 220 . 1 1 70 70 PHE CB C 13 39.034 0.085 . 1 . . . . 82 PHE CB . 26787 1 221 . 1 1 70 70 PHE N N 15 119.952 0.024 . 1 . . . . 82 PHE N . 26787 1 222 . 1 1 71 71 THR H H 1 7.624 0.003 . 1 . . . . 83 THR H . 26787 1 223 . 1 1 71 71 THR C C 13 178.56 0.018 . 1 . . . . 83 THR C . 26787 1 224 . 1 1 71 71 THR CA C 13 60.932 0.065 . 1 . . . . 83 THR CA . 26787 1 225 . 1 1 71 71 THR CB C 13 71.467 0.046 . 1 . . . . 83 THR CB . 26787 1 226 . 1 1 71 71 THR N N 15 113.537 0.051 . 1 . . . . 83 THR N . 26787 1 227 . 1 1 72 72 ALA H H 1 8.668 0.003 . 1 . . . . 84 ALA H . 26787 1 228 . 1 1 72 72 ALA C C 13 173.054 0.004 . 1 . . . . 84 ALA C . 26787 1 229 . 1 1 72 72 ALA CA C 13 55.143 0.04 . 1 . . . . 84 ALA CA . 26787 1 230 . 1 1 72 72 ALA CB C 13 18.221 0.105 . 1 . . . . 84 ALA CB . 26787 1 231 . 1 1 72 72 ALA N N 15 124.742 0.03 . 1 . . . . 84 ALA N . 26787 1 232 . 1 1 73 73 MET H H 1 8.412 0.003 . 1 . . . . 85 MET H . 26787 1 233 . 1 1 73 73 MET C C 13 175.809 0.01 . 1 . . . . 85 MET C . 26787 1 234 . 1 1 73 73 MET CA C 13 58.76 0.063 . 1 . . . . 85 MET CA . 26787 1 235 . 1 1 73 73 MET CB C 13 32.995 0.173 . 1 . . . . 85 MET CB . 26787 1 236 . 1 1 73 73 MET N N 15 117.756 0.097 . 1 . . . . 85 MET N . 26787 1 237 . 1 1 74 74 ARG H H 1 7.873 0.004 . 1 . . . . 86 ARG H . 26787 1 238 . 1 1 74 74 ARG C C 13 175.098 0 . 1 . . . . 86 ARG C . 26787 1 239 . 1 1 74 74 ARG CA C 13 59.17 0 . 1 . . . . 86 ARG CA . 26787 1 240 . 1 1 74 74 ARG CB C 13 29.452 0 . 1 . . . . 86 ARG CB . 26787 1 241 . 1 1 74 74 ARG N N 15 119.954 0.067 . 1 . . . . 86 ARG N . 26787 1 242 . 1 1 80 80 ALA C C 13 174.675 0 . 1 . . . . 92 ALA C . 26787 1 243 . 1 1 80 80 ALA CA C 13 51.82 0 . 1 . . . . 92 ALA CA . 26787 1 244 . 1 1 80 80 ALA CB C 13 20.105 0 . 1 . . . . 92 ALA CB . 26787 1 245 . 1 1 81 81 GLY H H 1 8.133 0.003 . 1 . . . . 93 GLY H . 26787 1 246 . 1 1 81 81 GLY C C 13 180.337 0.021 . 1 . . . . 93 GLY C . 26787 1 247 . 1 1 81 81 GLY CA C 13 46.198 0.076 . 1 . . . . 93 GLY CA . 26787 1 248 . 1 1 81 81 GLY N N 15 107.135 0.055 . 1 . . . . 93 GLY N . 26787 1 249 . 1 1 82 82 GLU H H 1 9.252 0.004 . 1 . . . . 94 GLU H . 26787 1 250 . 1 1 82 82 GLU C C 13 177.554 0.016 . 1 . . . . 94 GLU C . 26787 1 251 . 1 1 82 82 GLU CA C 13 57.222 0.038 . 1 . . . . 94 GLU CA . 26787 1 252 . 1 1 82 82 GLU CB C 13 31.843 0.195 . 1 . . . . 94 GLU CB . 26787 1 253 . 1 1 82 82 GLU N N 15 122.26 0.055 . 1 . . . . 94 GLU N . 26787 1 254 . 1 1 83 83 GLY H H 1 7.091 0.003 . 1 . . . . 95 GLY H . 26787 1 255 . 1 1 83 83 GLY C C 13 183.233 0.01 . 1 . . . . 95 GLY C . 26787 1 256 . 1 1 83 83 GLY CA C 13 46.121 0.02 . 1 . . . . 95 GLY CA . 26787 1 257 . 1 1 83 83 GLY N N 15 100.593 0.027 . 1 . . . . 95 GLY N . 26787 1 258 . 1 1 84 84 PHE H H 1 8.412 0.005 . 1 . . . . 96 PHE H . 26787 1 259 . 1 1 84 84 PHE C C 13 179.947 0 . 1 . . . . 96 PHE C . 26787 1 260 . 1 1 84 84 PHE CA C 13 56.759 0 . 1 . . . . 96 PHE CA . 26787 1 261 . 1 1 84 84 PHE CB C 13 43.816 0 . 1 . . . . 96 PHE CB . 26787 1 262 . 1 1 84 84 PHE N N 15 119.418 0.047 . 1 . . . . 96 PHE N . 26787 1 263 . 1 1 86 86 ILE C C 13 179.652 0 . 1 . . . . 98 ILE C . 26787 1 264 . 1 1 86 86 ILE CA C 13 61.109 0 . 1 . . . . 98 ILE CA . 26787 1 265 . 1 1 86 86 ILE CB C 13 38.54 0 . 1 . . . . 98 ILE CB . 26787 1 266 . 1 1 87 87 CYS H H 1 8.885 0.004 . 1 . . . . 99 CYS H . 26787 1 267 . 1 1 87 87 CYS C C 13 179.28 0.005 . 1 . . . . 99 CYS C . 26787 1 268 . 1 1 87 87 CYS CA C 13 56.41 0.018 . 1 . . . . 99 CYS CA . 26787 1 269 . 1 1 87 87 CYS CB C 13 30.604 0.088 . 1 . . . . 99 CYS CB . 26787 1 270 . 1 1 87 87 CYS N N 15 124.968 0.124 . 1 . . . . 99 CYS N . 26787 1 271 . 1 1 88 88 TYR H H 1 9.469 0.004 . 1 . . . . 100 TYR H . 26787 1 272 . 1 1 88 88 TYR C C 13 180.895 0 . 1 . . . . 100 TYR C . 26787 1 273 . 1 1 88 88 TYR CA C 13 55.974 0.06 . 1 . . . . 100 TYR CA . 26787 1 274 . 1 1 88 88 TYR CB C 13 39.508 0.123 . 1 . . . . 100 TYR CB . 26787 1 275 . 1 1 88 88 TYR N N 15 121.077 0.02 . 1 . . . . 100 TYR N . 26787 1 276 . 1 1 89 89 SER H H 1 8.874 0.003 . 1 . . . . 101 SER H . 26787 1 277 . 1 1 89 89 SER C C 13 176.722 0 . 1 . . . . 101 SER C . 26787 1 278 . 1 1 89 89 SER CA C 13 53.84 0 . 1 . . . . 101 SER CA . 26787 1 279 . 1 1 89 89 SER CB C 13 64.803 0 . 1 . . . . 101 SER CB . 26787 1 280 . 1 1 89 89 SER N N 15 112.98 0.105 . 1 . . . . 101 SER N . 26787 1 281 . 1 1 90 90 ILE C C 13 176.691 0 . 1 . . . . 102 ILE C . 26787 1 282 . 1 1 90 90 ILE CA C 13 64.297 0 . 1 . . . . 102 ILE CA . 26787 1 283 . 1 1 90 90 ILE CB C 13 37.982 0 . 1 . . . . 102 ILE CB . 26787 1 284 . 1 1 91 91 THR H H 1 8.388 0.004 . 1 . . . . 103 THR H . 26787 1 285 . 1 1 91 91 THR C C 13 179.988 0 . 1 . . . . 103 THR C . 26787 1 286 . 1 1 91 91 THR CA C 13 61.397 0.022 . 1 . . . . 103 THR CA . 26787 1 287 . 1 1 91 91 THR CB C 13 68.867 0.145 . 1 . . . . 103 THR CB . 26787 1 288 . 1 1 91 91 THR N N 15 111.462 0.049 . 1 . . . . 103 THR N . 26787 1 289 . 1 1 92 92 ASP H H 1 7.721 0.002 . 1 . . . . 104 ASP H . 26787 1 290 . 1 1 92 92 ASP C C 13 176.996 0.008 . 1 . . . . 104 ASP C . 26787 1 291 . 1 1 92 92 ASP CA C 13 52.195 0.052 . 1 . . . . 104 ASP CA . 26787 1 292 . 1 1 92 92 ASP CB C 13 42.522 0.098 . 1 . . . . 104 ASP CB . 26787 1 293 . 1 1 92 92 ASP N N 15 120.627 0.027 . 1 . . . . 104 ASP N . 26787 1 294 . 1 1 93 93 ARG H H 1 9.501 0.003 . 1 . . . . 105 ARG H . 26787 1 295 . 1 1 93 93 ARG C C 13 175.702 0.007 . 1 . . . . 105 ARG C . 26787 1 296 . 1 1 93 93 ARG CA C 13 59.987 0.005 . 1 . . . . 105 ARG CA . 26787 1 297 . 1 1 93 93 ARG CB C 13 29.401 0.056 . 1 . . . . 105 ARG CB . 26787 1 298 . 1 1 93 93 ARG N N 15 127.666 0.045 . 1 . . . . 105 ARG N . 26787 1 299 . 1 1 94 94 ARG H H 1 8.164 0.002 . 1 . . . . 106 ARG H . 26787 1 300 . 1 1 94 94 ARG C C 13 173.781 0.001 . 1 . . . . 106 ARG C . 26787 1 301 . 1 1 94 94 ARG CA C 13 60.007 0.079 . 1 . . . . 106 ARG CA . 26787 1 302 . 1 1 94 94 ARG CB C 13 28.756 0.138 . 1 . . . . 106 ARG CB . 26787 1 303 . 1 1 94 94 ARG N N 15 119.208 0.03 . 1 . . . . 106 ARG N . 26787 1 304 . 1 1 95 95 SER H H 1 7.928 0.003 . 1 . . . . 107 SER H . 26787 1 305 . 1 1 95 95 SER C C 13 177.305 0.007 . 1 . . . . 107 SER C . 26787 1 306 . 1 1 95 95 SER CA C 13 61.837 0.083 . 1 . . . . 107 SER CA . 26787 1 307 . 1 1 95 95 SER CB C 13 63.59 0.032 . 1 . . . . 107 SER CB . 26787 1 308 . 1 1 95 95 SER N N 15 116.927 0.019 . 1 . . . . 107 SER N . 26787 1 309 . 1 1 96 96 PHE H H 1 7.411 0.004 . 1 . . . . 108 PHE H . 26787 1 310 . 1 1 96 96 PHE C C 13 175.571 0.005 . 1 . . . . 108 PHE C . 26787 1 311 . 1 1 96 96 PHE CA C 13 59.724 0.068 . 1 . . . . 108 PHE CA . 26787 1 312 . 1 1 96 96 PHE CB C 13 40.187 0.132 . 1 . . . . 108 PHE CB . 26787 1 313 . 1 1 96 96 PHE N N 15 125.968 0.029 . 1 . . . . 108 PHE N . 26787 1 314 . 1 1 97 97 HIS H H 1 8.3 0.003 . 1 . . . . 109 HIS H . 26787 1 315 . 1 1 97 97 HIS C C 13 174.654 0.004 . 1 . . . . 109 HIS C . 26787 1 316 . 1 1 97 97 HIS CA C 13 58.804 0.165 . 1 . . . . 109 HIS CA . 26787 1 317 . 1 1 97 97 HIS CB C 13 29.789 0.087 . 1 . . . . 109 HIS CB . 26787 1 318 . 1 1 97 97 HIS N N 15 120.87 0.055 . 1 . . . . 109 HIS N . 26787 1 319 . 1 1 98 98 GLU H H 1 8.026 0.004 . 1 . . . . 110 GLU H . 26787 1 320 . 1 1 98 98 GLU C C 13 175.712 0.008 . 1 . . . . 110 GLU C . 26787 1 321 . 1 1 98 98 GLU CA C 13 58.52 0.028 . 1 . . . . 110 GLU CA . 26787 1 322 . 1 1 98 98 GLU CB C 13 29.68 0.131 . 1 . . . . 110 GLU CB . 26787 1 323 . 1 1 98 98 GLU N N 15 117.594 0.035 . 1 . . . . 110 GLU N . 26787 1 324 . 1 1 99 99 VAL H H 1 7.676 0.002 . 1 . . . . 111 VAL H . 26787 1 325 . 1 1 99 99 VAL C C 13 175.249 0.001 . 1 . . . . 111 VAL C . 26787 1 326 . 1 1 99 99 VAL CA C 13 67.644 0.093 . 1 . . . . 111 VAL CA . 26787 1 327 . 1 1 99 99 VAL CB C 13 31.026 0.057 . 1 . . . . 111 VAL CB . 26787 1 328 . 1 1 99 99 VAL N N 15 119.336 0.047 . 1 . . . . 111 VAL N . 26787 1 329 . 1 1 100 100 ARG H H 1 7.613 0.003 . 1 . . . . 112 ARG H . 26787 1 330 . 1 1 100 100 ARG C C 13 174.601 0 . 1 . . . . 112 ARG C . 26787 1 331 . 1 1 100 100 ARG CA C 13 60.634 0.032 . 1 . . . . 112 ARG CA . 26787 1 332 . 1 1 100 100 ARG CB C 13 29.57 0.228 . 1 . . . . 112 ARG CB . 26787 1 333 . 1 1 100 100 ARG N N 15 115.339 0.084 . 1 . . . . 112 ARG N . 26787 1 334 . 1 1 101 101 GLU H H 1 7.317 0.003 . 1 . . . . 113 GLU H . 26787 1 335 . 1 1 101 101 GLU C C 13 173.475 0.001 . 1 . . . . 113 GLU C . 26787 1 336 . 1 1 101 101 GLU CA C 13 58.614 0 . 1 . . . . 113 GLU CA . 26787 1 337 . 1 1 101 101 GLU CB C 13 28.454 0.199 . 1 . . . . 113 GLU CB . 26787 1 338 . 1 1 101 101 GLU N N 15 119.144 0.065 . 1 . . . . 113 GLU N . 26787 1 339 . 1 1 102 102 PHE H H 1 7.89 0.002 . 1 . . . . 114 PHE H . 26787 1 340 . 1 1 102 102 PHE C C 13 176.173 0.002 . 1 . . . . 114 PHE C . 26787 1 341 . 1 1 102 102 PHE CA C 13 62.821 0.062 . 1 . . . . 114 PHE CA . 26787 1 342 . 1 1 102 102 PHE CB C 13 39.023 0.051 . 1 . . . . 114 PHE CB . 26787 1 343 . 1 1 102 102 PHE N N 15 118.733 0.037 . 1 . . . . 114 PHE N . 26787 1 344 . 1 1 103 103 LYS H H 1 8.179 0.002 . 1 . . . . 115 LYS H . 26787 1 345 . 1 1 103 103 LYS C C 13 174.72 0.015 . 1 . . . . 115 LYS C . 26787 1 346 . 1 1 103 103 LYS CA C 13 58.725 0.114 . 1 . . . . 115 LYS CA . 26787 1 347 . 1 1 103 103 LYS CB C 13 32.891 0.108 . 1 . . . . 115 LYS CB . 26787 1 348 . 1 1 103 103 LYS N N 15 119.75 0.116 . 1 . . . . 115 LYS N . 26787 1 349 . 1 1 104 104 GLN H H 1 7.782 0.003 . 1 . . . . 116 GLN H . 26787 1 350 . 1 1 104 104 GLN C C 13 175.586 0.015 . 1 . . . . 116 GLN C . 26787 1 351 . 1 1 104 104 GLN CA C 13 58.241 0.026 . 1 . . . . 116 GLN CA . 26787 1 352 . 1 1 104 104 GLN CB C 13 28.136 0.069 . 1 . . . . 116 GLN CB . 26787 1 353 . 1 1 104 104 GLN N N 15 118.435 0.109 . 1 . . . . 116 GLN N . 26787 1 354 . 1 1 105 105 LEU H H 1 8.083 0.004 . 1 . . . . 117 LEU H . 26787 1 355 . 1 1 105 105 LEU C C 13 175.347 0.014 . 1 . . . . 117 LEU C . 26787 1 356 . 1 1 105 105 LEU CA C 13 58.46 0.021 . 1 . . . . 117 LEU CA . 26787 1 357 . 1 1 105 105 LEU CB C 13 41.589 0.181 . 1 . . . . 117 LEU CB . 26787 1 358 . 1 1 105 105 LEU N N 15 122.986 0.058 . 1 . . . . 117 LEU N . 26787 1 359 . 1 1 106 106 ILE H H 1 7.487 0.005 . 1 . . . . 118 ILE H . 26787 1 360 . 1 1 106 106 ILE C C 13 175.75 0.014 . 1 . . . . 118 ILE C . 26787 1 361 . 1 1 106 106 ILE CA C 13 65.945 0.069 . 1 . . . . 118 ILE CA . 26787 1 362 . 1 1 106 106 ILE CB C 13 38.394 0.119 . 1 . . . . 118 ILE CB . 26787 1 363 . 1 1 106 106 ILE N N 15 116.559 0.052 . 1 . . . . 118 ILE N . 26787 1 364 . 1 1 107 107 TYR H H 1 7.392 0.004 . 1 . . . . 119 TYR H . 26787 1 365 . 1 1 107 107 TYR C C 13 175.31 0.005 . 1 . . . . 119 TYR C . 26787 1 366 . 1 1 107 107 TYR CA C 13 61.338 0.088 . 1 . . . . 119 TYR CA . 26787 1 367 . 1 1 107 107 TYR CB C 13 37.979 0.038 . 1 . . . . 119 TYR CB . 26787 1 368 . 1 1 107 107 TYR N N 15 118.995 0.05 . 1 . . . . 119 TYR N . 26787 1 369 . 1 1 108 108 ARG H H 1 8.62 0.003 . 1 . . . . 120 ARG H . 26787 1 370 . 1 1 108 108 ARG C C 13 174.839 0.007 . 1 . . . . 120 ARG C . 26787 1 371 . 1 1 108 108 ARG CA C 13 59.637 0.073 . 1 . . . . 120 ARG CA . 26787 1 372 . 1 1 108 108 ARG CB C 13 30.223 0.252 . 1 . . . . 120 ARG CB . 26787 1 373 . 1 1 108 108 ARG N N 15 119.406 0.059 . 1 . . . . 120 ARG N . 26787 1 374 . 1 1 109 109 VAL H H 1 7.802 0.004 . 1 . . . . 121 VAL H . 26787 1 375 . 1 1 109 109 VAL C C 13 176.072 0.004 . 1 . . . . 121 VAL C . 26787 1 376 . 1 1 109 109 VAL CA C 13 65.1 0.039 . 1 . . . . 121 VAL CA . 26787 1 377 . 1 1 109 109 VAL CB C 13 32.636 0.121 . 1 . . . . 121 VAL CB . 26787 1 378 . 1 1 109 109 VAL N N 15 115.329 0.054 . 1 . . . . 121 VAL N . 26787 1 379 . 1 1 110 110 ARG H H 1 8.502 0.003 . 1 . . . . 122 ARG H . 26787 1 380 . 1 1 110 110 ARG C C 13 176.445 0.004 . 1 . . . . 122 ARG C . 26787 1 381 . 1 1 110 110 ARG CA C 13 55.763 0.085 . 1 . . . . 122 ARG CA . 26787 1 382 . 1 1 110 110 ARG CB C 13 30.335 0.033 . 1 . . . . 122 ARG CB . 26787 1 383 . 1 1 110 110 ARG N N 15 116.424 0.035 . 1 . . . . 122 ARG N . 26787 1 384 . 1 1 111 111 ARG H H 1 8.753 0.005 . 1 . . . . 123 ARG H . 26787 1 385 . 1 1 111 111 ARG C C 13 178.894 0.002 . 1 . . . . 123 ARG C . 26787 1 386 . 1 1 111 111 ARG CA C 13 56.487 0.134 . 1 . . . . 123 ARG CA . 26787 1 387 . 1 1 111 111 ARG CB C 13 26.584 0.065 . 1 . . . . 123 ARG CB . 26787 1 388 . 1 1 111 111 ARG N N 15 115.137 0.038 . 1 . . . . 123 ARG N . 26787 1 389 . 1 1 112 112 THR H H 1 7.115 0.002 . 1 . . . . 124 THR H . 26787 1 390 . 1 1 112 112 THR C C 13 180.269 0 . 1 . . . . 124 THR C . 26787 1 391 . 1 1 112 112 THR CA C 13 59.629 0 . 1 . . . . 124 THR CA . 26787 1 392 . 1 1 112 112 THR CB C 13 69.672 0 . 1 . . . . 124 THR CB . 26787 1 393 . 1 1 112 112 THR N N 15 108.78 0.041 . 1 . . . . 124 THR N . 26787 1 394 . 1 1 116 116 PRO C C 13 179.088 0 . 1 . . . . 128 PRO C . 26787 1 395 . 1 1 116 116 PRO CA C 13 64.859 0 . 1 . . . . 128 PRO CA . 26787 1 396 . 1 1 116 116 PRO CB C 13 32.839 0 . 1 . . . . 128 PRO CB . 26787 1 397 . 1 1 117 117 VAL H H 1 7.916 0.004 . 1 . . . . 129 VAL H . 26787 1 398 . 1 1 117 117 VAL C C 13 178.214 0.005 . 1 . . . . 129 VAL C . 26787 1 399 . 1 1 117 117 VAL CA C 13 59.213 0.02 . 1 . . . . 129 VAL CA . 26787 1 400 . 1 1 117 117 VAL CB C 13 36.859 0.099 . 1 . . . . 129 VAL CB . 26787 1 401 . 1 1 117 117 VAL N N 15 121.661 0.065 . 1 . . . . 129 VAL N . 26787 1 402 . 1 1 118 118 VAL H H 1 8.161 0.003 . 1 . . . . 130 VAL H . 26787 1 403 . 1 1 118 118 VAL C C 13 181.089 0.004 . 1 . . . . 130 VAL C . 26787 1 404 . 1 1 118 118 VAL CA C 13 61.612 0.037 . 1 . . . . 130 VAL CA . 26787 1 405 . 1 1 118 118 VAL CB C 13 36.349 0.091 . 1 . . . . 130 VAL CB . 26787 1 406 . 1 1 118 118 VAL N N 15 120.446 0.088 . 1 . . . . 130 VAL N . 26787 1 407 . 1 1 119 119 LEU H H 1 8.384 0.003 . 1 . . . . 131 LEU H . 26787 1 408 . 1 1 119 119 LEU C C 13 179.494 0.008 . 1 . . . . 131 LEU C . 26787 1 409 . 1 1 119 119 LEU CA C 13 53.712 0.112 . 1 . . . . 131 LEU CA . 26787 1 410 . 1 1 119 119 LEU CB C 13 45.602 0.061 . 1 . . . . 131 LEU CB . 26787 1 411 . 1 1 119 119 LEU N N 15 128.982 0.1 . 1 . . . . 131 LEU N . 26787 1 412 . 1 1 120 120 VAL H H 1 8.933 0.004 . 1 . . . . 132 VAL H . 26787 1 413 . 1 1 120 120 VAL C C 13 179.885 0.001 . 1 . . . . 132 VAL C . 26787 1 414 . 1 1 120 120 VAL CA C 13 59.89 0.169 . 1 . . . . 132 VAL CA . 26787 1 415 . 1 1 120 120 VAL CB C 13 36.389 0.071 . 1 . . . . 132 VAL CB . 26787 1 416 . 1 1 120 120 VAL N N 15 124.871 0.105 . 1 . . . . 132 VAL N . 26787 1 417 . 1 1 121 121 GLY H H 1 8.376 0.009 . 1 . . . . 133 GLY H . 26787 1 418 . 1 1 121 121 GLY C C 13 179.867 0 . 1 . . . . 133 GLY C . 26787 1 419 . 1 1 121 121 GLY CA C 13 44.329 0 . 1 . . . . 133 GLY CA . 26787 1 420 . 1 1 121 121 GLY N N 15 113.02 0.139 . 1 . . . . 133 GLY N . 26787 1 421 . 1 1 123 123 LYS C C 13 175.43 0 . 1 . . . . 135 LYS C . 26787 1 422 . 1 1 123 123 LYS CA C 13 57.746 0 . 1 . . . . 135 LYS CA . 26787 1 423 . 1 1 123 123 LYS CB C 13 29.485 0 . 1 . . . . 135 LYS CB . 26787 1 424 . 1 1 124 124 SER H H 1 9.303 0.002 . 1 . . . . 136 SER H . 26787 1 425 . 1 1 124 124 SER C C 13 179.322 0 . 1 . . . . 136 SER C . 26787 1 426 . 1 1 124 124 SER CA C 13 60.941 0.077 . 1 . . . . 136 SER CA . 26787 1 427 . 1 1 124 124 SER CB C 13 62.915 0.074 . 1 . . . . 136 SER CB . 26787 1 428 . 1 1 124 124 SER N N 15 114.728 0.049 . 1 . . . . 136 SER N . 26787 1 429 . 1 1 125 125 ASP H H 1 8.612 0.002 . 1 . . . . 137 ASP H . 26787 1 430 . 1 1 125 125 ASP C C 13 176.26 0.006 . 1 . . . . 137 ASP C . 26787 1 431 . 1 1 125 125 ASP CA C 13 54.617 0.081 . 1 . . . . 137 ASP CA . 26787 1 432 . 1 1 125 125 ASP CB C 13 41.639 0.011 . 1 . . . . 137 ASP CB . 26787 1 433 . 1 1 125 125 ASP N N 15 115.738 0.048 . 1 . . . . 137 ASP N . 26787 1 434 . 1 1 126 126 LEU H H 1 7.973 0.004 . 1 . . . . 138 LEU H . 26787 1 435 . 1 1 126 126 LEU C C 13 175.5 0.002 . 1 . . . . 138 LEU C . 26787 1 436 . 1 1 126 126 LEU CA C 13 52.856 0.03 . 1 . . . . 138 LEU CA . 26787 1 437 . 1 1 126 126 LEU CB C 13 38.944 0.158 . 1 . . . . 138 LEU CB . 26787 1 438 . 1 1 126 126 LEU N N 15 124.836 0.08 . 1 . . . . 138 LEU N . 26787 1 439 . 1 1 127 127 LYS H H 1 7.382 0.003 . 1 . . . . 139 LYS H . 26787 1 440 . 1 1 127 127 LYS C C 13 174.136 0.003 . 1 . . . . 139 LYS C . 26787 1 441 . 1 1 127 127 LYS CA C 13 59.94 0.06 . 1 . . . . 139 LYS CA . 26787 1 442 . 1 1 127 127 LYS CB C 13 32.776 0.058 . 1 . . . . 139 LYS CB . 26787 1 443 . 1 1 127 127 LYS N N 15 118.746 0.019 . 1 . . . . 139 LYS N . 26787 1 444 . 1 1 128 128 GLN H H 1 9.199 0.004 . 1 . . . . 140 GLN H . 26787 1 445 . 1 1 128 128 GLN C C 13 177.025 0.009 . 1 . . . . 140 GLN C . 26787 1 446 . 1 1 128 128 GLN CA C 13 57.505 0.017 . 1 . . . . 140 GLN CA . 26787 1 447 . 1 1 128 128 GLN CB C 13 27.747 0.022 . 1 . . . . 140 GLN CB . 26787 1 448 . 1 1 128 128 GLN N N 15 117.341 0.08 . 1 . . . . 140 GLN N . 26787 1 449 . 1 1 129 129 LEU H H 1 7.548 0.003 . 1 . . . . 141 LEU H . 26787 1 450 . 1 1 129 129 LEU C C 13 177.111 0.025 . 1 . . . . 141 LEU C . 26787 1 451 . 1 1 129 129 LEU CA C 13 53.363 0.007 . 1 . . . . 141 LEU CA . 26787 1 452 . 1 1 129 129 LEU CB C 13 42.517 0.117 . 1 . . . . 141 LEU CB . 26787 1 453 . 1 1 129 129 LEU N N 15 118.771 0.027 . 1 . . . . 141 LEU N . 26787 1 454 . 1 1 130 130 ARG H H 1 6.936 0.003 . 1 . . . . 142 ARG H . 26787 1 455 . 1 1 130 130 ARG C C 13 177.1 0 . 1 . . . . 142 ARG C . 26787 1 456 . 1 1 130 130 ARG CA C 13 58.97 0 . 1 . . . . 142 ARG CA . 26787 1 457 . 1 1 130 130 ARG CB C 13 31.64 0 . 1 . . . . 142 ARG CB . 26787 1 458 . 1 1 130 130 ARG N N 15 120.069 0.026 . 1 . . . . 142 ARG N . 26787 1 459 . 1 1 131 131 GLN C C 13 178.782 0 . 1 . . . . 143 GLN C . 26787 1 460 . 1 1 131 131 GLN CA C 13 55.711 0 . 1 . . . . 143 GLN CA . 26787 1 461 . 1 1 131 131 GLN CB C 13 32.218 0 . 1 . . . . 143 GLN CB . 26787 1 462 . 1 1 132 132 VAL H H 1 7.569 0.003 . 1 . . . . 144 VAL H . 26787 1 463 . 1 1 132 132 VAL C C 13 177.755 0 . 1 . . . . 144 VAL C . 26787 1 464 . 1 1 132 132 VAL CA C 13 60.874 0.06 . 1 . . . . 144 VAL CA . 26787 1 465 . 1 1 132 132 VAL CB C 13 34.591 0.232 . 1 . . . . 144 VAL CB . 26787 1 466 . 1 1 132 132 VAL N N 15 122.316 0.037 . 1 . . . . 144 VAL N . 26787 1 467 . 1 1 133 133 THR H H 1 9.301 0.006 . 1 . . . . 145 THR H . 26787 1 468 . 1 1 133 133 THR C C 13 176.596 0 . 1 . . . . 145 THR C . 26787 1 469 . 1 1 133 133 THR CA C 13 61.84 0.002 . 1 . . . . 145 THR CA . 26787 1 470 . 1 1 133 133 THR CB C 13 70.733 0.062 . 1 . . . . 145 THR CB . 26787 1 471 . 1 1 133 133 THR N N 15 118.117 0.033 . 1 . . . . 145 THR N . 26787 1 472 . 1 1 134 134 LYS H H 1 9.242 0.004 . 1 . . . . 146 LYS H . 26787 1 473 . 1 1 134 134 LYS C C 13 175.036 0.017 . 1 . . . . 146 LYS C . 26787 1 474 . 1 1 134 134 LYS CA C 13 60.407 0.12 . 1 . . . . 146 LYS CA . 26787 1 475 . 1 1 134 134 LYS CB C 13 32.197 0.081 . 1 . . . . 146 LYS CB . 26787 1 476 . 1 1 134 134 LYS N N 15 127.012 0.049 . 1 . . . . 146 LYS N . 26787 1 477 . 1 1 135 135 GLU H H 1 8.52 0.002 . 1 . . . . 147 GLU H . 26787 1 478 . 1 1 135 135 GLU C C 13 174.091 0.001 . 1 . . . . 147 GLU C . 26787 1 479 . 1 1 135 135 GLU CA C 13 60.329 0.001 . 1 . . . . 147 GLU CA . 26787 1 480 . 1 1 135 135 GLU CB C 13 28.694 0.059 . 1 . . . . 147 GLU CB . 26787 1 481 . 1 1 135 135 GLU N N 15 116.563 0.045 . 1 . . . . 147 GLU N . 26787 1 482 . 1 1 136 136 GLU H H 1 7.994 0.003 . 1 . . . . 148 GLU H . 26787 1 483 . 1 1 136 136 GLU C C 13 173.677 0.012 . 1 . . . . 148 GLU C . 26787 1 484 . 1 1 136 136 GLU CA C 13 59.469 0.104 . 1 . . . . 148 GLU CA . 26787 1 485 . 1 1 136 136 GLU CB C 13 29.364 0.068 . 1 . . . . 148 GLU CB . 26787 1 486 . 1 1 136 136 GLU N N 15 120.611 0.034 . 1 . . . . 148 GLU N . 26787 1 487 . 1 1 137 137 GLY H H 1 7.322 0.003 . 1 . . . . 149 GLY H . 26787 1 488 . 1 1 137 137 GLY C C 13 179.052 0.004 . 1 . . . . 149 GLY C . 26787 1 489 . 1 1 137 137 GLY CA C 13 48.124 0.032 . 1 . . . . 149 GLY CA . 26787 1 490 . 1 1 137 137 GLY N N 15 109.479 0.069 . 1 . . . . 149 GLY N . 26787 1 491 . 1 1 138 138 LEU H H 1 7.846 0.003 . 1 . . . . 150 LEU H . 26787 1 492 . 1 1 138 138 LEU C C 13 173.8 0.014 . 1 . . . . 150 LEU C . 26787 1 493 . 1 1 138 138 LEU CA C 13 57.282 0.022 . 1 . . . . 150 LEU CA . 26787 1 494 . 1 1 138 138 LEU CB C 13 42.091 0.046 . 1 . . . . 150 LEU CB . 26787 1 495 . 1 1 138 138 LEU N N 15 121.46 0.071 . 1 . . . . 150 LEU N . 26787 1 496 . 1 1 139 139 ALA H H 1 7.94 0.005 . 1 . . . . 151 ALA H . 26787 1 497 . 1 1 139 139 ALA C C 13 172.814 0.001 . 1 . . . . 151 ALA C . 26787 1 498 . 1 1 139 139 ALA CA C 13 54.882 0.047 . 1 . . . . 151 ALA CA . 26787 1 499 . 1 1 139 139 ALA CB C 13 17.906 0.147 . 1 . . . . 151 ALA CB . 26787 1 500 . 1 1 139 139 ALA N N 15 120.051 0.029 . 1 . . . . 151 ALA N . 26787 1 501 . 1 1 140 140 LEU H H 1 7.419 0.003 . 1 . . . . 152 LEU H . 26787 1 502 . 1 1 140 140 LEU C C 13 175.906 0.011 . 1 . . . . 152 LEU C . 26787 1 503 . 1 1 140 140 LEU CA C 13 57.008 0.003 . 1 . . . . 152 LEU CA . 26787 1 504 . 1 1 140 140 LEU CB C 13 40.924 0.078 . 1 . . . . 152 LEU CB . 26787 1 505 . 1 1 140 140 LEU N N 15 122.835 0.017 . 1 . . . . 152 LEU N . 26787 1 506 . 1 1 141 141 ALA H H 1 8.055 0.002 . 1 . . . . 153 ALA H . 26787 1 507 . 1 1 141 141 ALA C C 13 173.07 0.001 . 1 . . . . 153 ALA C . 26787 1 508 . 1 1 141 141 ALA CA C 13 54.9 0.061 . 1 . . . . 153 ALA CA . 26787 1 509 . 1 1 141 141 ALA CB C 13 18.895 0.135 . 1 . . . . 153 ALA CB . 26787 1 510 . 1 1 141 141 ALA N N 15 121.26 0.031 . 1 . . . . 153 ALA N . 26787 1 511 . 1 1 142 142 ARG H H 1 8.134 0.003 . 1 . . . . 154 ARG H . 26787 1 512 . 1 1 142 142 ARG C C 13 173.135 0.011 . 1 . . . . 154 ARG C . 26787 1 513 . 1 1 142 142 ARG CA C 13 59.373 0.036 . 1 . . . . 154 ARG CA . 26787 1 514 . 1 1 142 142 ARG CB C 13 29.653 0.019 . 1 . . . . 154 ARG CB . 26787 1 515 . 1 1 142 142 ARG N N 15 117.624 0.023 . 1 . . . . 154 ARG N . 26787 1 516 . 1 1 143 143 GLU H H 1 7.699 0.001 . 1 . . . . 155 GLU H . 26787 1 517 . 1 1 143 143 GLU C C 13 174.312 0 . 1 . . . . 155 GLU C . 26787 1 518 . 1 1 143 143 GLU CA C 13 59.728 0.193 . 1 . . . . 155 GLU CA . 26787 1 519 . 1 1 143 143 GLU CB C 13 28.988 0.183 . 1 . . . . 155 GLU CB . 26787 1 520 . 1 1 143 143 GLU N N 15 122.645 0.035 . 1 . . . . 155 GLU N . 26787 1 521 . 1 1 144 144 PHE H H 1 8.136 0.003 . 1 . . . . 156 PHE H . 26787 1 522 . 1 1 144 144 PHE C C 13 177.731 0 . 1 . . . . 156 PHE C . 26787 1 523 . 1 1 144 144 PHE CA C 13 54.536 0 . 1 . . . . 156 PHE CA . 26787 1 524 . 1 1 144 144 PHE CB C 13 38.049 0 . 1 . . . . 156 PHE CB . 26787 1 525 . 1 1 144 144 PHE N N 15 117.243 0.055 . 1 . . . . 156 PHE N . 26787 1 526 . 1 1 147 147 PRO C C 13 178.963 0 . 1 . . . . 159 PRO C . 26787 1 527 . 1 1 147 147 PRO CA C 13 62.753 0 . 1 . . . . 159 PRO CA . 26787 1 528 . 1 1 147 147 PRO CB C 13 32.598 0 . 1 . . . . 159 PRO CB . 26787 1 529 . 1 1 148 148 PHE H H 1 7.69 0.002 . 1 . . . . 160 PHE H . 26787 1 530 . 1 1 148 148 PHE C C 13 179.799 0.006 . 1 . . . . 160 PHE C . 26787 1 531 . 1 1 148 148 PHE CA C 13 55.904 0.04 . 1 . . . . 160 PHE CA . 26787 1 532 . 1 1 148 148 PHE CB C 13 43.632 0.009 . 1 . . . . 160 PHE CB . 26787 1 533 . 1 1 148 148 PHE N N 15 121.142 0.028 . 1 . . . . 160 PHE N . 26787 1 534 . 1 1 149 149 PHE H H 1 7.647 0.003 . 1 . . . . 161 PHE H . 26787 1 535 . 1 1 149 149 PHE C C 13 179.909 0.019 . 1 . . . . 161 PHE C . 26787 1 536 . 1 1 149 149 PHE CA C 13 56.705 0.169 . 1 . . . . 161 PHE CA . 26787 1 537 . 1 1 149 149 PHE CB C 13 44.294 0.035 . 1 . . . . 161 PHE CB . 26787 1 538 . 1 1 149 149 PHE N N 15 123.167 0.065 . 1 . . . . 161 PHE N . 26787 1 539 . 1 1 150 150 GLU H H 1 7.657 0.002 . 1 . . . . 162 GLU H . 26787 1 540 . 1 1 150 150 GLU C C 13 175.359 0.002 . 1 . . . . 162 GLU C . 26787 1 541 . 1 1 150 150 GLU CA C 13 55.349 0.171 . 1 . . . . 162 GLU CA . 26787 1 542 . 1 1 150 150 GLU CB C 13 31.977 0.09 . 1 . . . . 162 GLU CB . 26787 1 543 . 1 1 150 150 GLU N N 15 116.839 0.063 . 1 . . . . 162 GLU N . 26787 1 544 . 1 1 151 151 THR H H 1 8.967 0.003 . 1 . . . . 163 THR H . 26787 1 545 . 1 1 151 151 THR C C 13 177.724 0.001 . 1 . . . . 163 THR C . 26787 1 546 . 1 1 151 151 THR CA C 13 59.826 0.058 . 1 . . . . 163 THR CA . 26787 1 547 . 1 1 151 151 THR CB C 13 73.238 0.065 . 1 . . . . 163 THR CB . 26787 1 548 . 1 1 151 151 THR N N 15 112.975 0.041 . 1 . . . . 163 THR N . 26787 1 549 . 1 1 152 152 SER H H 1 8.119 0.005 . 1 . . . . 164 SER H . 26787 1 550 . 1 1 152 152 SER C C 13 176.933 0.164 . 1 . . . . 164 SER C . 26787 1 551 . 1 1 152 152 SER CA C 13 57.323 0.14 . 1 . . . . 164 SER CA . 26787 1 552 . 1 1 152 152 SER CB C 13 65.516 0.203 . 1 . . . . 164 SER CB . 26787 1 553 . 1 1 152 152 SER N N 15 109.808 0.072 . 1 . . . . 164 SER N . 26787 1 554 . 1 1 153 153 ALA H H 1 9.592 0.005 . 1 . . . . 165 ALA H . 26787 1 555 . 1 1 153 153 ALA C C 13 176.689 0.004 . 1 . . . . 165 ALA C . 26787 1 556 . 1 1 153 153 ALA CA C 13 55.057 0.001 . 1 . . . . 165 ALA CA . 26787 1 557 . 1 1 153 153 ALA CB C 13 17.884 0.159 . 1 . . . . 165 ALA CB . 26787 1 558 . 1 1 153 153 ALA N N 15 134.327 0.061 . 1 . . . . 165 ALA N . 26787 1 559 . 1 1 154 154 ALA H H 1 6.82 0.003 . 1 . . . . 166 ALA H . 26787 1 560 . 1 1 154 154 ALA C C 13 175.82 0 . 1 . . . . 166 ALA C . 26787 1 561 . 1 1 154 154 ALA CA C 13 53.8 0.106 . 1 . . . . 166 ALA CA . 26787 1 562 . 1 1 154 154 ALA CB C 13 17.948 0.152 . 1 . . . . 166 ALA CB . 26787 1 563 . 1 1 154 154 ALA N N 15 118.757 0.034 . 1 . . . . 166 ALA N . 26787 1 564 . 1 1 155 155 TYR H H 1 6.683 0.004 . 1 . . . . 167 TYR H . 26787 1 565 . 1 1 155 155 TYR C C 13 179.87 0.006 . 1 . . . . 167 TYR C . 26787 1 566 . 1 1 155 155 TYR CA C 13 56.442 0.04 . 1 . . . . 167 TYR CA . 26787 1 567 . 1 1 155 155 TYR CB C 13 37.265 0.095 . 1 . . . . 167 TYR CB . 26787 1 568 . 1 1 155 155 TYR N N 15 112.747 0.045 . 1 . . . . 167 TYR N . 26787 1 569 . 1 1 156 156 ARG H H 1 7.476 0.003 . 1 . . . . 168 ARG H . 26787 1 570 . 1 1 156 156 ARG C C 13 178.683 0.002 . 1 . . . . 168 ARG C . 26787 1 571 . 1 1 156 156 ARG CA C 13 57.824 0.002 . 1 . . . . 168 ARG CA . 26787 1 572 . 1 1 156 156 ARG CB C 13 29.486 0.032 . 1 . . . . 168 ARG CB . 26787 1 573 . 1 1 156 156 ARG N N 15 121.266 0.064 . 1 . . . . 168 ARG N . 26787 1 574 . 1 1 157 157 TYR H H 1 8.13 0.001 . 1 . . . . 169 TYR H . 26787 1 575 . 1 1 157 157 TYR C C 13 177.221 0.001 . 1 . . . . 169 TYR C . 26787 1 576 . 1 1 157 157 TYR CA C 13 54.374 0.061 . 1 . . . . 169 TYR CA . 26787 1 577 . 1 1 157 157 TYR CB C 13 37.937 0.025 . 1 . . . . 169 TYR CB . 26787 1 578 . 1 1 157 157 TYR N N 15 119.871 0.033 . 1 . . . . 169 TYR N . 26787 1 579 . 1 1 158 158 TYR H H 1 8.826 0.003 . 1 . . . . 170 TYR H . 26787 1 580 . 1 1 158 158 TYR C C 13 180.287 0.012 . 1 . . . . 170 TYR C . 26787 1 581 . 1 1 158 158 TYR CA C 13 60.957 0.038 . 1 . . . . 170 TYR CA . 26787 1 582 . 1 1 158 158 TYR CB C 13 35.224 0.093 . 1 . . . . 170 TYR CB . 26787 1 583 . 1 1 158 158 TYR N N 15 117.27 0.121 . 1 . . . . 170 TYR N . 26787 1 584 . 1 1 159 159 ILE H H 1 7.04 0.003 . 1 . . . . 171 ILE H . 26787 1 585 . 1 1 159 159 ILE C C 13 176.212 0.001 . 1 . . . . 171 ILE C . 26787 1 586 . 1 1 159 159 ILE CA C 13 61.222 0.124 . 1 . . . . 171 ILE CA . 26787 1 587 . 1 1 159 159 ILE CB C 13 35.783 0 . 1 . . . . 171 ILE CB . 26787 1 588 . 1 1 159 159 ILE N N 15 117.108 0.034 . 1 . . . . 171 ILE N . 26787 1 589 . 1 1 160 160 ASP H H 1 8.27 0.002 . 1 . . . . 172 ASP H . 26787 1 590 . 1 1 160 160 ASP C C 13 176.105 0.015 . 1 . . . . 172 ASP C . 26787 1 591 . 1 1 160 160 ASP CA C 13 58.115 0.085 . 1 . . . . 172 ASP CA . 26787 1 592 . 1 1 160 160 ASP CB C 13 40.266 0.056 . 1 . . . . 172 ASP CB . 26787 1 593 . 1 1 160 160 ASP N N 15 116.928 0.029 . 1 . . . . 172 ASP N . 26787 1 594 . 1 1 161 161 ASP H H 1 8.06 0.003 . 1 . . . . 173 ASP H . 26787 1 595 . 1 1 161 161 ASP C C 13 175.805 0.007 . 1 . . . . 173 ASP C . 26787 1 596 . 1 1 161 161 ASP CA C 13 56.779 0.015 . 1 . . . . 173 ASP CA . 26787 1 597 . 1 1 161 161 ASP CB C 13 40.32 0.054 . 1 . . . . 173 ASP CB . 26787 1 598 . 1 1 161 161 ASP N N 15 114.003 0.031 . 1 . . . . 173 ASP N . 26787 1 599 . 1 1 162 162 VAL H H 1 6.751 0.003 . 1 . . . . 174 VAL H . 26787 1 600 . 1 1 162 162 VAL C C 13 177.481 0.011 . 1 . . . . 174 VAL C . 26787 1 601 . 1 1 162 162 VAL CA C 13 66.049 0.16 . 1 . . . . 174 VAL CA . 26787 1 602 . 1 1 162 162 VAL CB C 13 32.041 0.005 . 1 . . . . 174 VAL CB . 26787 1 603 . 1 1 162 162 VAL N N 15 117.218 0.078 . 1 . . . . 174 VAL N . 26787 1 604 . 1 1 163 163 PHE H H 1 6.385 0.005 . 1 . . . . 175 PHE H . 26787 1 605 . 1 1 163 163 PHE C C 13 174.953 0 . 1 . . . . 175 PHE C . 26787 1 606 . 1 1 163 163 PHE CA C 13 62.185 0 . 1 . . . . 175 PHE CA . 26787 1 607 . 1 1 163 163 PHE CB C 13 40.273 0 . 1 . . . . 175 PHE CB . 26787 1 608 . 1 1 163 163 PHE N N 15 115.87 0.067 . 1 . . . . 175 PHE N . 26787 1 609 . 1 1 164 164 HIS C C 13 175.879 0 . 1 . . . . 176 HIS C . 26787 1 610 . 1 1 164 164 HIS CA C 13 59.106 0 . 1 . . . . 176 HIS CA . 26787 1 611 . 1 1 164 164 HIS CB C 13 31.044 0 . 1 . . . . 176 HIS CB . 26787 1 612 . 1 1 165 165 ALA H H 1 8.23 0.002 . 1 . . . . 177 ALA H . 26787 1 613 . 1 1 165 165 ALA C C 13 172.767 0.002 . 1 . . . . 177 ALA C . 26787 1 614 . 1 1 165 165 ALA CA C 13 55.118 0.006 . 1 . . . . 177 ALA CA . 26787 1 615 . 1 1 165 165 ALA CB C 13 18.283 0.096 . 1 . . . . 177 ALA CB . 26787 1 616 . 1 1 165 165 ALA N N 15 119.263 0.027 . 1 . . . . 177 ALA N . 26787 1 617 . 1 1 166 166 LEU H H 1 7.593 0.003 . 1 . . . . 178 LEU H . 26787 1 618 . 1 1 166 166 LEU C C 13 175.276 0.004 . 1 . . . . 178 LEU C . 26787 1 619 . 1 1 166 166 LEU CA C 13 57.544 0.057 . 1 . . . . 178 LEU CA . 26787 1 620 . 1 1 166 166 LEU CB C 13 41.347 0.081 . 1 . . . . 178 LEU CB . 26787 1 621 . 1 1 166 166 LEU N N 15 118.231 0.035 . 1 . . . . 178 LEU N . 26787 1 622 . 1 1 167 167 VAL H H 1 7.966 0.005 . 1 . . . . 179 VAL H . 26787 1 623 . 1 1 167 167 VAL C C 13 175.794 0.013 . 1 . . . . 179 VAL C . 26787 1 624 . 1 1 167 167 VAL CA C 13 67.158 0.11 . 1 . . . . 179 VAL CA . 26787 1 625 . 1 1 167 167 VAL CB C 13 31.072 0.011 . 1 . . . . 179 VAL CB . 26787 1 626 . 1 1 167 167 VAL N N 15 118.347 0.072 . 1 . . . . 179 VAL N . 26787 1 627 . 1 1 168 168 ARG H H 1 8.42 0.003 . 1 . . . . 180 ARG H . 26787 1 628 . 1 1 168 168 ARG C C 13 173.846 0.037 . 1 . . . . 180 ARG C . 26787 1 629 . 1 1 168 168 ARG CA C 13 60.821 0.071 . 1 . . . . 180 ARG CA . 26787 1 630 . 1 1 168 168 ARG CB C 13 29.843 0.128 . 1 . . . . 180 ARG CB . 26787 1 631 . 1 1 168 168 ARG N N 15 119.072 0.11 . 1 . . . . 180 ARG N . 26787 1 632 . 1 1 169 169 GLU H H 1 7.959 0.004 . 1 . . . . 181 GLU H . 26787 1 633 . 1 1 169 169 GLU C C 13 174.685 0.005 . 1 . . . . 181 GLU C . 26787 1 634 . 1 1 169 169 GLU CA C 13 59.045 0.025 . 1 . . . . 181 GLU CA . 26787 1 635 . 1 1 169 169 GLU CB C 13 30.064 0.179 . 1 . . . . 181 GLU CB . 26787 1 636 . 1 1 169 169 GLU N N 15 119.868 0.044 . 1 . . . . 181 GLU N . 26787 1 637 . 1 1 170 170 ILE H H 1 8.275 0.004 . 1 . . . . 182 ILE H . 26787 1 638 . 1 1 170 170 ILE C C 13 174.58 0 . 1 . . . . 182 ILE C . 26787 1 639 . 1 1 170 170 ILE CA C 13 66.178 0 . 1 . . . . 182 ILE CA . 26787 1 640 . 1 1 170 170 ILE CB C 13 38.344 0 . 1 . . . . 182 ILE CB . 26787 1 641 . 1 1 170 170 ILE N N 15 121.38 0.099 . 1 . . . . 182 ILE N . 26787 1 642 . 1 1 173 173 LYS C C 13 174.192 0 . 1 . . . . 185 LYS C . 26787 1 643 . 1 1 173 173 LYS CA C 13 58.746 0 . 1 . . . . 185 LYS CA . 26787 1 644 . 1 1 173 173 LYS CB C 13 31.818 0 . 1 . . . . 185 LYS CB . 26787 1 645 . 1 1 174 174 GLU H H 1 8.074 0.002 . 1 . . . . 186 GLU H . 26787 1 646 . 1 1 174 174 GLU C C 13 174.946 0.004 . 1 . . . . 186 GLU C . 26787 1 647 . 1 1 174 174 GLU CA C 13 58.716 0 . 1 . . . . 186 GLU CA . 26787 1 648 . 1 1 174 174 GLU CB C 13 29.891 0.055 . 1 . . . . 186 GLU CB . 26787 1 649 . 1 1 174 174 GLU N N 15 119.125 0.025 . 1 . . . . 186 GLU N . 26787 1 650 . 1 1 175 175 LYS H H 1 7.813 0.002 . 1 . . . . 187 LYS H . 26787 1 651 . 1 1 175 175 LYS C C 13 175.528 0.003 . 1 . . . . 187 LYS C . 26787 1 652 . 1 1 175 175 LYS CA C 13 57.871 0.072 . 1 . . . . 187 LYS CA . 26787 1 653 . 1 1 175 175 LYS CB C 13 32.763 0.069 . 1 . . . . 187 LYS CB . 26787 1 654 . 1 1 175 175 LYS N N 15 119.009 0.041 . 1 . . . . 187 LYS N . 26787 1 655 . 1 1 176 176 GLU H H 1 7.997 0.002 . 1 . . . . 188 GLU H . 26787 1 656 . 1 1 176 176 GLU C C 13 176.642 0 . 1 . . . . 188 GLU C . 26787 1 657 . 1 1 176 176 GLU CA C 13 57.321 0.056 . 1 . . . . 188 GLU CA . 26787 1 658 . 1 1 176 176 GLU CB C 13 30.016 0.078 . 1 . . . . 188 GLU CB . 26787 1 659 . 1 1 176 176 GLU N N 15 118.955 0.013 . 1 . . . . 188 GLU N . 26787 1 660 . 1 1 177 177 ALA H H 1 7.843 0.003 . 1 . . . . 189 ALA H . 26787 1 661 . 1 1 177 177 ALA C C 13 175.768 0.001 . 1 . . . . 189 ALA C . 26787 1 662 . 1 1 177 177 ALA CA C 13 52.87 0.013 . 1 . . . . 189 ALA CA . 26787 1 663 . 1 1 177 177 ALA CB C 13 19.258 0.074 . 1 . . . . 189 ALA CB . 26787 1 664 . 1 1 177 177 ALA N N 15 122.922 0.005 . 1 . . . . 189 ALA N . 26787 1 665 . 1 1 178 178 VAL H H 1 7.865 0.002 . 1 . . . . 190 VAL H . 26787 1 666 . 1 1 178 178 VAL C C 13 178.043 0.001 . 1 . . . . 190 VAL C . 26787 1 667 . 1 1 178 178 VAL CA C 13 62.228 0.024 . 1 . . . . 190 VAL CA . 26787 1 668 . 1 1 178 178 VAL CB C 13 32.448 0.122 . 1 . . . . 190 VAL CB . 26787 1 669 . 1 1 178 178 VAL N N 15 118.147 0.007 . 1 . . . . 190 VAL N . 26787 1 670 . 1 1 179 179 LEU H H 1 7.809 0.002 . 1 . . . . 191 LEU H . 26787 1 671 . 1 1 179 179 LEU C C 13 170.899 0 . 1 . . . . 191 LEU C . 26787 1 672 . 1 1 179 179 LEU CA C 13 56.826 0 . 1 . . . . 191 LEU CA . 26787 1 673 . 1 1 179 179 LEU CB C 13 43.457 0 . 1 . . . . 191 LEU CB . 26787 1 674 . 1 1 179 179 LEU N N 15 131.339 0.026 . 1 . . . . 191 LEU N . 26787 1 stop_ save_