data_19563 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19563 _Entry.Title ; chemical shift assignments for human dihdyrofolate reductase bound to folate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-18 _Entry.Accession_date 2013-10-18 _Entry.Last_release_date 2016-04-04 _Entry.Original_release_date 2016-04-04 _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 Peter Wright . E. . . 19563 2 Gira Bhabha . . . . 19563 3 Lisa Tuttle . M. . . 19563 4 Gerard Kroon . J. . . 19563 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19563 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 180 19563 '15N chemical shifts' 168 19563 '1H chemical shifts' 168 19563 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 . . 2016-04-04 . original BMRB . 19563 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19564 'DHFR bound to THF' 19563 BMRB 19565 'DHFR bound to NADP+ and THF' 19563 BMRB 19566 'DHFR bound to NADPH' 19563 BMRB 19567 'DHFR bound to NADP+ and folate' 19563 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19563 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24498949 _Citation.Full_citation . _Citation.Title ; Side Chain Conformational Averaging in Human Dihydrofolate Reductase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 7 _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 1134 _Citation.Page_last 1145 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lisa Tuttle . M. . . 19563 1 2 'H. Jane' Dyson . . . . 19563 1 3 Peter Wright . E. . . 19563 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 19563 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The Dynamics and Conformations of human Dihydrofolate Reductase Side Chains ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Lisa Tuttle . M. . . 19563 2 2 H. Dyson . Jane . . 19563 2 3 Peter Wright . E. . . 19563 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19563 _Assembly.ID 1 _Assembly.Name DHFR _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DHFR 1 $DHFR A . yes native no no . . . 19563 1 2 Folate 2 $entity_FOL B . no native no no . . . 19563 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 19563 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHFR _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 ; MVGSLNCIVAVSQNMGIGKN GDLPWPPLRNEFRYFQRMTT TSSVEGKQNLVIMGKKTWFS IPEKNRPLKGRINLVLSREL KEPPQGAHFLSRSLDDALKL TEQPELANKVDMVWIVGGSS VYKEAMNHPGHLKLFVTRIM QDFESDTFFPEIDLEKYKLL PEYPGVLSDVQEEKGIKYKF EVYEKND ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 187 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 0 MET . 19563 1 2 1 VAL . 19563 1 3 2 GLY . 19563 1 4 3 SER . 19563 1 5 4 LEU . 19563 1 6 5 ASN . 19563 1 7 6 CYS . 19563 1 8 7 ILE . 19563 1 9 8 VAL . 19563 1 10 9 ALA . 19563 1 11 10 VAL . 19563 1 12 11 SER . 19563 1 13 12 GLN . 19563 1 14 13 ASN . 19563 1 15 14 MET . 19563 1 16 15 GLY . 19563 1 17 16 ILE . 19563 1 18 17 GLY . 19563 1 19 18 LYS . 19563 1 20 19 ASN . 19563 1 21 20 GLY . 19563 1 22 21 ASP . 19563 1 23 22 LEU . 19563 1 24 23 PRO . 19563 1 25 24 TRP . 19563 1 26 25 PRO . 19563 1 27 26 PRO . 19563 1 28 27 LEU . 19563 1 29 28 ARG . 19563 1 30 29 ASN . 19563 1 31 30 GLU . 19563 1 32 31 PHE . 19563 1 33 32 ARG . 19563 1 34 33 TYR . 19563 1 35 34 PHE . 19563 1 36 35 GLN . 19563 1 37 36 ARG . 19563 1 38 37 MET . 19563 1 39 38 THR . 19563 1 40 39 THR . 19563 1 41 40 THR . 19563 1 42 41 SER . 19563 1 43 42 SER . 19563 1 44 43 VAL . 19563 1 45 44 GLU . 19563 1 46 45 GLY . 19563 1 47 46 LYS . 19563 1 48 47 GLN . 19563 1 49 48 ASN . 19563 1 50 49 LEU . 19563 1 51 50 VAL . 19563 1 52 51 ILE . 19563 1 53 52 MET . 19563 1 54 53 GLY . 19563 1 55 54 LYS . 19563 1 56 55 LYS . 19563 1 57 56 THR . 19563 1 58 57 TRP . 19563 1 59 58 PHE . 19563 1 60 59 SER . 19563 1 61 60 ILE . 19563 1 62 61 PRO . 19563 1 63 62 GLU . 19563 1 64 63 LYS . 19563 1 65 64 ASN . 19563 1 66 65 ARG . 19563 1 67 66 PRO . 19563 1 68 67 LEU . 19563 1 69 68 LYS . 19563 1 70 69 GLY . 19563 1 71 70 ARG . 19563 1 72 71 ILE . 19563 1 73 72 ASN . 19563 1 74 73 LEU . 19563 1 75 74 VAL . 19563 1 76 75 LEU . 19563 1 77 76 SER . 19563 1 78 77 ARG . 19563 1 79 78 GLU . 19563 1 80 79 LEU . 19563 1 81 80 LYS . 19563 1 82 81 GLU . 19563 1 83 82 PRO . 19563 1 84 83 PRO . 19563 1 85 84 GLN . 19563 1 86 85 GLY . 19563 1 87 86 ALA . 19563 1 88 87 HIS . 19563 1 89 88 PHE . 19563 1 90 89 LEU . 19563 1 91 90 SER . 19563 1 92 91 ARG . 19563 1 93 92 SER . 19563 1 94 93 LEU . 19563 1 95 94 ASP . 19563 1 96 95 ASP . 19563 1 97 96 ALA . 19563 1 98 97 LEU . 19563 1 99 98 LYS . 19563 1 100 99 LEU . 19563 1 101 100 THR . 19563 1 102 101 GLU . 19563 1 103 102 GLN . 19563 1 104 103 PRO . 19563 1 105 104 GLU . 19563 1 106 105 LEU . 19563 1 107 106 ALA . 19563 1 108 107 ASN . 19563 1 109 108 LYS . 19563 1 110 109 VAL . 19563 1 111 110 ASP . 19563 1 112 111 MET . 19563 1 113 112 VAL . 19563 1 114 113 TRP . 19563 1 115 114 ILE . 19563 1 116 115 VAL . 19563 1 117 116 GLY . 19563 1 118 117 GLY . 19563 1 119 118 SER . 19563 1 120 119 SER . 19563 1 121 120 VAL . 19563 1 122 121 TYR . 19563 1 123 122 LYS . 19563 1 124 123 GLU . 19563 1 125 124 ALA . 19563 1 126 125 MET . 19563 1 127 126 ASN . 19563 1 128 127 HIS . 19563 1 129 128 PRO . 19563 1 130 129 GLY . 19563 1 131 130 HIS . 19563 1 132 131 LEU . 19563 1 133 132 LYS . 19563 1 134 133 LEU . 19563 1 135 134 PHE . 19563 1 136 135 VAL . 19563 1 137 136 THR . 19563 1 138 137 ARG . 19563 1 139 138 ILE . 19563 1 140 139 MET . 19563 1 141 140 GLN . 19563 1 142 141 ASP . 19563 1 143 142 PHE . 19563 1 144 143 GLU . 19563 1 145 144 SER . 19563 1 146 145 ASP . 19563 1 147 146 THR . 19563 1 148 147 PHE . 19563 1 149 148 PHE . 19563 1 150 149 PRO . 19563 1 151 150 GLU . 19563 1 152 151 ILE . 19563 1 153 152 ASP . 19563 1 154 153 LEU . 19563 1 155 154 GLU . 19563 1 156 155 LYS . 19563 1 157 156 TYR . 19563 1 158 157 LYS . 19563 1 159 158 LEU . 19563 1 160 159 LEU . 19563 1 161 160 PRO . 19563 1 162 161 GLU . 19563 1 163 162 TYR . 19563 1 164 163 PRO . 19563 1 165 164 GLY . 19563 1 166 165 VAL . 19563 1 167 166 LEU . 19563 1 168 167 SER . 19563 1 169 168 ASP . 19563 1 170 169 VAL . 19563 1 171 170 GLN . 19563 1 172 171 GLU . 19563 1 173 172 GLU . 19563 1 174 173 LYS . 19563 1 175 174 GLY . 19563 1 176 175 ILE . 19563 1 177 176 LYS . 19563 1 178 177 TYR . 19563 1 179 178 LYS . 19563 1 180 179 PHE . 19563 1 181 180 GLU . 19563 1 182 181 VAL . 19563 1 183 182 TYR . 19563 1 184 183 GLU . 19563 1 185 184 LYS . 19563 1 186 185 ASN . 19563 1 187 186 ASP . 19563 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 . MET 1 1 19563 1 . VAL 2 2 19563 1 . GLY 3 3 19563 1 . SER 4 4 19563 1 . LEU 5 5 19563 1 . ASN 6 6 19563 1 . CYS 7 7 19563 1 . ILE 8 8 19563 1 . VAL 9 9 19563 1 . ALA 10 10 19563 1 . VAL 11 11 19563 1 . SER 12 12 19563 1 . GLN 13 13 19563 1 . ASN 14 14 19563 1 . MET 15 15 19563 1 . GLY 16 16 19563 1 . ILE 17 17 19563 1 . GLY 18 18 19563 1 . LYS 19 19 19563 1 . ASN 20 20 19563 1 . GLY 21 21 19563 1 . ASP 22 22 19563 1 . LEU 23 23 19563 1 . PRO 24 24 19563 1 . TRP 25 25 19563 1 . PRO 26 26 19563 1 . PRO 27 27 19563 1 . LEU 28 28 19563 1 . ARG 29 29 19563 1 . ASN 30 30 19563 1 . GLU 31 31 19563 1 . PHE 32 32 19563 1 . ARG 33 33 19563 1 . TYR 34 34 19563 1 . PHE 35 35 19563 1 . GLN 36 36 19563 1 . ARG 37 37 19563 1 . MET 38 38 19563 1 . THR 39 39 19563 1 . THR 40 40 19563 1 . THR 41 41 19563 1 . SER 42 42 19563 1 . SER 43 43 19563 1 . VAL 44 44 19563 1 . GLU 45 45 19563 1 . GLY 46 46 19563 1 . LYS 47 47 19563 1 . GLN 48 48 19563 1 . ASN 49 49 19563 1 . LEU 50 50 19563 1 . VAL 51 51 19563 1 . ILE 52 52 19563 1 . MET 53 53 19563 1 . GLY 54 54 19563 1 . LYS 55 55 19563 1 . LYS 56 56 19563 1 . THR 57 57 19563 1 . TRP 58 58 19563 1 . PHE 59 59 19563 1 . SER 60 60 19563 1 . ILE 61 61 19563 1 . PRO 62 62 19563 1 . GLU 63 63 19563 1 . LYS 64 64 19563 1 . ASN 65 65 19563 1 . ARG 66 66 19563 1 . PRO 67 67 19563 1 . LEU 68 68 19563 1 . LYS 69 69 19563 1 . GLY 70 70 19563 1 . ARG 71 71 19563 1 . ILE 72 72 19563 1 . ASN 73 73 19563 1 . LEU 74 74 19563 1 . VAL 75 75 19563 1 . LEU 76 76 19563 1 . SER 77 77 19563 1 . ARG 78 78 19563 1 . GLU 79 79 19563 1 . LEU 80 80 19563 1 . LYS 81 81 19563 1 . GLU 82 82 19563 1 . PRO 83 83 19563 1 . PRO 84 84 19563 1 . GLN 85 85 19563 1 . GLY 86 86 19563 1 . ALA 87 87 19563 1 . HIS 88 88 19563 1 . PHE 89 89 19563 1 . LEU 90 90 19563 1 . SER 91 91 19563 1 . ARG 92 92 19563 1 . SER 93 93 19563 1 . LEU 94 94 19563 1 . ASP 95 95 19563 1 . ASP 96 96 19563 1 . ALA 97 97 19563 1 . LEU 98 98 19563 1 . LYS 99 99 19563 1 . LEU 100 100 19563 1 . THR 101 101 19563 1 . GLU 102 102 19563 1 . GLN 103 103 19563 1 . PRO 104 104 19563 1 . GLU 105 105 19563 1 . LEU 106 106 19563 1 . ALA 107 107 19563 1 . ASN 108 108 19563 1 . LYS 109 109 19563 1 . VAL 110 110 19563 1 . ASP 111 111 19563 1 . MET 112 112 19563 1 . VAL 113 113 19563 1 . TRP 114 114 19563 1 . ILE 115 115 19563 1 . VAL 116 116 19563 1 . GLY 117 117 19563 1 . GLY 118 118 19563 1 . SER 119 119 19563 1 . SER 120 120 19563 1 . VAL 121 121 19563 1 . TYR 122 122 19563 1 . LYS 123 123 19563 1 . GLU 124 124 19563 1 . ALA 125 125 19563 1 . MET 126 126 19563 1 . ASN 127 127 19563 1 . HIS 128 128 19563 1 . PRO 129 129 19563 1 . GLY 130 130 19563 1 . HIS 131 131 19563 1 . LEU 132 132 19563 1 . LYS 133 133 19563 1 . LEU 134 134 19563 1 . PHE 135 135 19563 1 . VAL 136 136 19563 1 . THR 137 137 19563 1 . ARG 138 138 19563 1 . ILE 139 139 19563 1 . MET 140 140 19563 1 . GLN 141 141 19563 1 . ASP 142 142 19563 1 . PHE 143 143 19563 1 . GLU 144 144 19563 1 . SER 145 145 19563 1 . ASP 146 146 19563 1 . THR 147 147 19563 1 . PHE 148 148 19563 1 . PHE 149 149 19563 1 . PRO 150 150 19563 1 . GLU 151 151 19563 1 . ILE 152 152 19563 1 . ASP 153 153 19563 1 . LEU 154 154 19563 1 . GLU 155 155 19563 1 . LYS 156 156 19563 1 . TYR 157 157 19563 1 . LYS 158 158 19563 1 . LEU 159 159 19563 1 . LEU 160 160 19563 1 . PRO 161 161 19563 1 . GLU 162 162 19563 1 . TYR 163 163 19563 1 . PRO 164 164 19563 1 . GLY 165 165 19563 1 . VAL 166 166 19563 1 . LEU 167 167 19563 1 . SER 168 168 19563 1 . ASP 169 169 19563 1 . VAL 170 170 19563 1 . GLN 171 171 19563 1 . GLU 172 172 19563 1 . GLU 173 173 19563 1 . LYS 174 174 19563 1 . GLY 175 175 19563 1 . ILE 176 176 19563 1 . LYS 177 177 19563 1 . TYR 178 178 19563 1 . LYS 179 179 19563 1 . PHE 180 180 19563 1 . GLU 181 181 19563 1 . VAL 182 182 19563 1 . TYR 183 183 19563 1 . GLU 184 184 19563 1 . LYS 185 185 19563 1 . ASN 186 186 19563 1 . ASP 187 187 19563 1 stop_ save_ save_entity_FOL _Entity.Sf_category entity _Entity.Sf_framecode entity_FOL _Entity.Entry_ID 19563 _Entity.ID 2 _Entity.BMRB_code FOL _Entity.Name 'FOLIC ACID' _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 . _Entity.Nonpolymer_comp_label . _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 441.397 _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 'FOLIC ACID' BMRB 19563 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FOLIC ACID' BMRB 19563 2 FOL 'Three letter code' 19563 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 FOL $chem_comp_FOL 19563 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FOL C 19563 2 2 1 FOL C11 19563 2 3 1 FOL C12 19563 2 4 1 FOL C13 19563 2 5 1 FOL C14 19563 2 6 1 FOL C15 19563 2 7 1 FOL C16 19563 2 8 1 FOL C2 19563 2 9 1 FOL C4 19563 2 10 1 FOL C4A 19563 2 11 1 FOL C6 19563 2 12 1 FOL C7 19563 2 13 1 FOL C8A 19563 2 14 1 FOL C9 19563 2 15 1 FOL CA 19563 2 16 1 FOL CB 19563 2 17 1 FOL CD 19563 2 18 1 FOL CG 19563 2 19 1 FOL CT 19563 2 20 1 FOL H12 19563 2 21 1 FOL H13 19563 2 22 1 FOL H15 19563 2 23 1 FOL H16 19563 2 24 1 FOL H7 19563 2 25 1 FOL H91 19563 2 26 1 FOL H92 19563 2 27 1 FOL HA 19563 2 28 1 FOL HB1 19563 2 29 1 FOL HB2 19563 2 30 1 FOL HG1 19563 2 31 1 FOL HG2 19563 2 32 1 FOL HN 19563 2 33 1 FOL HN0 19563 2 34 1 FOL HN1 19563 2 35 1 FOL HN21 19563 2 36 1 FOL HN22 19563 2 37 1 FOL HO2 19563 2 38 1 FOL HOE2 19563 2 39 1 FOL N 19563 2 40 1 FOL N1 19563 2 41 1 FOL N10 19563 2 42 1 FOL N3 19563 2 43 1 FOL N5 19563 2 44 1 FOL N8 19563 2 45 1 FOL NA2 19563 2 46 1 FOL O 19563 2 47 1 FOL O1 19563 2 48 1 FOL O2 19563 2 49 1 FOL O4 19563 2 50 1 FOL OE1 19563 2 51 1 FOL OE2 19563 2 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 19563 _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 $DHFR . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 19563 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 19563 _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 $DHFR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21a . . . 19563 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 19563 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _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 FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _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 4CD2 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; InChI InChI 1.03 19563 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 19563 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 19563 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 19563 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 19563 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 19563 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19563 FOL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19563 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19563 FOL 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 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 19563 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 19563 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 19563 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 19563 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 19563 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 19563 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 19563 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 19563 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 19563 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 19563 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 19563 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 19563 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 19563 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 19563 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 19563 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 19563 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 19563 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 19563 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 19563 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 19563 FOL C C C C . C . . N 0 . . . 1 no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 19563 FOL O O O O . O . . N 0 . . . 1 no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 19563 FOL N N N N . N . . N 0 . . . 1 no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 19563 FOL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 19563 FOL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 19563 FOL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 19563 FOL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 19563 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 19563 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 19563 FOL CT CT CT CT . C . . N 0 . . . 1 no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 19563 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 19563 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 19563 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 19563 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 19563 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 19563 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 19563 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 19563 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 19563 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 19563 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 19563 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 19563 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 19563 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 19563 FOL HN HN HN HN . H . . N 0 . . . 1 no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 19563 FOL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 19563 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 19563 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 19563 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 19563 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 19563 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 19563 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 19563 FOL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 19563 FOL 2 . SING N1 C8A yes N 2 . 19563 FOL 3 . SING N1 HN1 no N 3 . 19563 FOL 4 . SING C2 NA2 no N 4 . 19563 FOL 5 . DOUB C2 N3 yes N 5 . 19563 FOL 6 . SING NA2 HN21 no N 6 . 19563 FOL 7 . SING NA2 HN22 no N 7 . 19563 FOL 8 . SING N3 C4 yes N 8 . 19563 FOL 9 . DOUB C4 O4 no N 9 . 19563 FOL 10 . SING C4 C4A yes N 10 . 19563 FOL 11 . SING C4A N5 yes N 11 . 19563 FOL 12 . DOUB C4A C8A yes N 12 . 19563 FOL 13 . DOUB N5 C6 yes N 13 . 19563 FOL 14 . SING C6 C7 yes N 14 . 19563 FOL 15 . SING C6 C9 no N 15 . 19563 FOL 16 . DOUB C7 N8 yes N 16 . 19563 FOL 17 . SING C7 H7 no N 17 . 19563 FOL 18 . SING N8 C8A yes N 18 . 19563 FOL 19 . SING C9 N10 no N 19 . 19563 FOL 20 . SING C9 H91 no N 20 . 19563 FOL 21 . SING C9 H92 no N 21 . 19563 FOL 22 . SING N10 C14 no N 22 . 19563 FOL 23 . SING N10 HN0 no N 23 . 19563 FOL 24 . DOUB C11 C12 yes N 24 . 19563 FOL 25 . SING C11 C16 yes N 25 . 19563 FOL 26 . SING C11 C no N 26 . 19563 FOL 27 . SING C12 C13 yes N 27 . 19563 FOL 28 . SING C12 H12 no N 28 . 19563 FOL 29 . DOUB C13 C14 yes N 29 . 19563 FOL 30 . SING C13 H13 no N 30 . 19563 FOL 31 . SING C14 C15 yes N 31 . 19563 FOL 32 . DOUB C15 C16 yes N 32 . 19563 FOL 33 . SING C15 H15 no N 33 . 19563 FOL 34 . SING C16 H16 no N 34 . 19563 FOL 35 . DOUB C O no N 35 . 19563 FOL 36 . SING C N no N 36 . 19563 FOL 37 . SING N CA no N 37 . 19563 FOL 38 . SING N HN no N 38 . 19563 FOL 39 . SING CA CB no N 39 . 19563 FOL 40 . SING CA CT no N 40 . 19563 FOL 41 . SING CA HA no N 41 . 19563 FOL 42 . SING CB CG no N 42 . 19563 FOL 43 . SING CB HB1 no N 43 . 19563 FOL 44 . SING CB HB2 no N 44 . 19563 FOL 45 . SING CG CD no N 45 . 19563 FOL 46 . SING CG HG1 no N 46 . 19563 FOL 47 . SING CG HG2 no N 47 . 19563 FOL 48 . DOUB CD OE1 no N 48 . 19563 FOL 49 . SING CD OE2 no N 49 . 19563 FOL 50 . SING OE2 HOE2 no N 50 . 19563 FOL 51 . DOUB CT O1 no N 51 . 19563 FOL 52 . SING CT O2 no N 52 . 19563 FOL 53 . SING O2 HO2 no N 53 . 19563 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19563 _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 DHFR '[U-99% 15N]' . . 1 $DHFR . . 1000 . . uM . . . . 19563 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19563 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19563 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 19563 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19563 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19563 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19563 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19563 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19563 _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' 50 . mM 19563 1 pH 6.5 . pH 19563 1 pressure 1 . atm 19563 1 temperature 298 . K 19563 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19563 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19563 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19563 1 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 19563 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19563 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19563 _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 . 750 . . . 19563 1 2 spectrometer_2 Bruker DRX . 600 . . . 19563 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 19563 _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 '3D HN(CO)CA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19563 1 2 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19563 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19563 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19563 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19563 _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 . . . . . 19563 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19563 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19563 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 19563 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HN(CO)CA' . . . 19563 1 2 '3D HNCA' . . . 19563 1 3 '3D HNCO' . . . 19563 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 55.054 0.25 . 1 . . . . 0 MET CA . 19563 1 2 . 1 1 2 2 VAL H H 1 8.543 0.03 . 1 . . . . 1 VAL H . 19563 1 3 . 1 1 2 2 VAL CA C 13 62.356 0.25 . 1 . . . . 1 VAL CA . 19563 1 4 . 1 1 2 2 VAL N N 15 122.193 0.15 . 1 . . . . 1 VAL N . 19563 1 5 . 1 1 3 3 GLY H H 1 8.771 0.03 . 1 . . . . 2 GLY H . 19563 1 6 . 1 1 3 3 GLY CA C 13 45.730 0.25 . 1 . . . . 2 GLY CA . 19563 1 7 . 1 1 3 3 GLY N N 15 112.630 0.15 . 1 . . . . 2 GLY N . 19563 1 8 . 1 1 4 4 SER H H 1 7.658 0.03 . 1 . . . . 3 SER H . 19563 1 9 . 1 1 4 4 SER CA C 13 57.693 0.25 . 1 . . . . 3 SER CA . 19563 1 10 . 1 1 4 4 SER N N 15 112.771 0.15 . 1 . . . . 3 SER N . 19563 1 11 . 1 1 5 5 LEU H H 1 8.403 0.03 . 1 . . . . 4 LEU H . 19563 1 12 . 1 1 5 5 LEU CA C 13 54.439 0.25 . 1 . . . . 4 LEU CA . 19563 1 13 . 1 1 5 5 LEU N N 15 123.881 0.15 . 1 . . . . 4 LEU N . 19563 1 14 . 1 1 6 6 ASN H H 1 7.964 0.03 . 1 . . . . 5 ASN H . 19563 1 15 . 1 1 6 6 ASN CA C 13 51.536 0.25 . 1 . . . . 5 ASN CA . 19563 1 16 . 1 1 6 6 ASN N N 15 121.350 0.15 . 1 . . . . 5 ASN N . 19563 1 17 . 1 1 7 7 CYS H H 1 9.463 0.03 . 1 . . . . 6 CYS H . 19563 1 18 . 1 1 7 7 CYS CA C 13 57.518 0.25 . 1 . . . . 6 CYS CA . 19563 1 19 . 1 1 7 7 CYS N N 15 119.240 0.15 . 1 . . . . 6 CYS N . 19563 1 20 . 1 1 8 8 ILE H H 1 9.156 0.03 . 1 . . . . 7 ILE H . 19563 1 21 . 1 1 8 8 ILE CA C 13 59.629 0.25 . 1 . . . . 7 ILE CA . 19563 1 22 . 1 1 8 8 ILE N N 15 125.147 0.15 . 1 . . . . 7 ILE N . 19563 1 23 . 1 1 9 9 VAL H H 1 8.946 0.03 . 1 . . . . 8 VAL H . 19563 1 24 . 1 1 9 9 VAL CA C 13 62.356 0.25 . 1 . . . . 8 VAL CA . 19563 1 25 . 1 1 9 9 VAL N N 15 125.428 0.15 . 1 . . . . 8 VAL N . 19563 1 26 . 1 1 10 10 ALA H H 1 7.176 0.03 . 1 . . . . 9 ALA H . 19563 1 27 . 1 1 10 10 ALA CA C 13 51.096 0.25 . 1 . . . . 9 ALA CA . 19563 1 28 . 1 1 10 10 ALA N N 15 127.538 0.15 . 1 . . . . 9 ALA N . 19563 1 29 . 1 1 11 11 VAL H H 1 8.797 0.03 . 1 . . . . 10 VAL H . 19563 1 30 . 1 1 11 11 VAL CA C 13 57.781 0.25 . 1 . . . . 10 VAL CA . 19563 1 31 . 1 1 11 11 VAL N N 15 113.896 0.15 . 1 . . . . 10 VAL N . 19563 1 32 . 1 1 12 12 SER H H 1 8.806 0.03 . 1 . . . . 11 SER H . 19563 1 33 . 1 1 12 12 SER CA C 13 58.485 0.25 . 1 . . . . 11 SER CA . 19563 1 34 . 1 1 12 12 SER N N 15 115.021 0.15 . 1 . . . . 11 SER N . 19563 1 35 . 1 1 13 13 GLN H H 1 8.183 0.03 . 1 . . . . 12 GLN H . 19563 1 36 . 1 1 13 13 GLN CA C 13 59.629 0.25 . 1 . . . . 12 GLN CA . 19563 1 37 . 1 1 13 13 GLN N N 15 123.178 0.15 . 1 . . . . 12 GLN N . 19563 1 38 . 1 1 14 14 ASN H H 1 9.130 0.03 . 1 . . . . 13 ASN H . 19563 1 39 . 1 1 14 14 ASN CA C 13 52.855 0.25 . 1 . . . . 13 ASN CA . 19563 1 40 . 1 1 14 14 ASN N N 15 112.208 0.15 . 1 . . . . 13 ASN N . 19563 1 41 . 1 1 15 15 MET H H 1 8.219 0.03 . 1 . . . . 14 MET H . 19563 1 42 . 1 1 15 15 MET CA C 13 55.934 0.25 . 1 . . . . 14 MET CA . 19563 1 43 . 1 1 15 15 MET N N 15 110.802 0.15 . 1 . . . . 14 MET N . 19563 1 44 . 1 1 16 16 GLY H H 1 8.245 0.03 . 1 . . . . 15 GLY H . 19563 1 45 . 1 1 16 16 GLY CA C 13 45.730 0.25 . 1 . . . . 15 GLY CA . 19563 1 46 . 1 1 16 16 GLY N N 15 108.130 0.15 . 1 . . . . 15 GLY N . 19563 1 47 . 1 1 17 17 ILE H H 1 8.385 0.03 . 1 . . . . 16 ILE H . 19563 1 48 . 1 1 17 17 ILE CA C 13 60.860 0.25 . 1 . . . . 16 ILE CA . 19563 1 49 . 1 1 17 17 ILE N N 15 109.255 0.15 . 1 . . . . 16 ILE N . 19563 1 50 . 1 1 18 18 GLY H H 1 7.123 0.03 . 1 . . . . 17 GLY H . 19563 1 51 . 1 1 18 18 GLY CA C 13 45.202 0.25 . 1 . . . . 17 GLY CA . 19563 1 52 . 1 1 18 18 GLY N N 15 107.286 0.15 . 1 . . . . 17 GLY N . 19563 1 53 . 1 1 19 19 LYS H H 1 8.920 0.03 . 1 . . . . 18 LYS H . 19563 1 54 . 1 1 19 19 LYS CA C 13 55.758 0.25 . 1 . . . . 18 LYS CA . 19563 1 55 . 1 1 19 19 LYS N N 15 123.178 0.15 . 1 . . . . 18 LYS N . 19563 1 56 . 1 1 20 20 ASN H H 1 10.760 0.03 . 1 . . . . 19 ASN H . 19563 1 57 . 1 1 20 20 ASN CA C 13 54.351 0.25 . 1 . . . . 19 ASN CA . 19563 1 58 . 1 1 20 20 ASN N N 15 130.350 0.15 . 1 . . . . 19 ASN N . 19563 1 59 . 1 1 21 21 GLY H H 1 9.279 0.03 . 1 . . . . 20 GLY H . 19563 1 60 . 1 1 21 21 GLY CA C 13 45.378 0.25 . 1 . . . . 20 GLY CA . 19563 1 61 . 1 1 21 21 GLY N N 15 105.458 0.15 . 1 . . . . 20 GLY N . 19563 1 62 . 1 1 22 22 ASP H H 1 7.737 0.03 . 1 . . . . 21 ASP H . 19563 1 63 . 1 1 22 22 ASP CA C 13 51.711 0.25 . 1 . . . . 21 ASP CA . 19563 1 64 . 1 1 22 22 ASP N N 15 120.787 0.15 . 1 . . . . 21 ASP N . 19563 1 65 . 1 1 23 23 LEU H H 1 8.744 0.03 . 1 . . . . 22 LEU H . 19563 1 66 . 1 1 23 23 LEU CA C 13 53.025 0.25 . 1 . . . . 22 LEU CA . 19563 1 67 . 1 1 23 23 LEU N N 15 123.178 0.15 . 1 . . . . 22 LEU N . 19563 1 68 . 1 1 28 28 LEU CA C 13 52.415 0.25 . 1 . . . . 27 LEU CA . 19563 1 69 . 1 1 29 29 ARG H H 1 8.534 0.03 . 1 . . . . 28 ARG H . 19563 1 70 . 1 1 29 29 ARG CA C 13 60.157 0.25 . 1 . . . . 28 ARG CA . 19563 1 71 . 1 1 29 29 ARG N N 15 124.162 0.15 . 1 . . . . 28 ARG N . 19563 1 72 . 1 1 30 30 ASN H H 1 11.163 0.03 . 1 . . . . 29 ASN H . 19563 1 73 . 1 1 30 30 ASN CA C 13 55.758 0.25 . 1 . . . . 29 ASN CA . 19563 1 74 . 1 1 30 30 ASN N N 15 121.068 0.15 . 1 . . . . 29 ASN N . 19563 1 75 . 1 1 31 31 GLU H H 1 7.526 0.03 . 1 . . . . 30 GLU H . 19563 1 76 . 1 1 31 31 GLU CA C 13 61.652 0.25 . 1 . . . . 30 GLU CA . 19563 1 77 . 1 1 31 31 GLU N N 15 130.913 0.15 . 1 . . . . 30 GLU N . 19563 1 78 . 1 1 32 32 PHE H H 1 8.175 0.03 . 1 . . . . 31 PHE H . 19563 1 79 . 1 1 32 32 PHE CA C 13 58.309 0.25 . 1 . . . . 31 PHE CA . 19563 1 80 . 1 1 32 32 PHE N N 15 117.131 0.15 . 1 . . . . 31 PHE N . 19563 1 81 . 1 1 33 33 ARG H H 1 8.096 0.03 . 1 . . . . 32 ARG H . 19563 1 82 . 1 1 33 33 ARG CA C 13 59.277 0.25 . 1 . . . . 32 ARG CA . 19563 1 83 . 1 1 33 33 ARG N N 15 117.974 0.15 . 1 . . . . 32 ARG N . 19563 1 84 . 1 1 34 34 TYR H H 1 7.850 0.03 . 1 . . . . 33 TYR H . 19563 1 85 . 1 1 34 34 TYR CA C 13 61.916 0.25 . 1 . . . . 33 TYR CA . 19563 1 86 . 1 1 34 34 TYR N N 15 124.303 0.15 . 1 . . . . 33 TYR N . 19563 1 87 . 1 1 35 35 PHE H H 1 8.350 0.03 . 1 . . . . 34 PHE H . 19563 1 88 . 1 1 35 35 PHE CA C 13 61.916 0.25 . 1 . . . . 34 PHE CA . 19563 1 89 . 1 1 35 35 PHE N N 15 121.209 0.15 . 1 . . . . 34 PHE N . 19563 1 90 . 1 1 36 36 GLN H H 1 8.946 0.03 . 1 . . . . 35 GLN H . 19563 1 91 . 1 1 36 36 GLN CA C 13 59.805 0.25 . 1 . . . . 35 GLN CA . 19563 1 92 . 1 1 36 36 GLN N N 15 122.615 0.15 . 1 . . . . 35 GLN N . 19563 1 93 . 1 1 37 37 ARG H H 1 8.744 0.03 . 1 . . . . 36 ARG H . 19563 1 94 . 1 1 37 37 ARG CA C 13 59.981 0.25 . 1 . . . . 36 ARG CA . 19563 1 95 . 1 1 37 37 ARG N N 15 123.037 0.15 . 1 . . . . 36 ARG N . 19563 1 96 . 1 1 38 38 MET H H 1 8.464 0.03 . 1 . . . . 37 MET H . 19563 1 97 . 1 1 38 38 MET CA C 13 56.286 0.25 . 1 . . . . 37 MET CA . 19563 1 98 . 1 1 38 38 MET N N 15 118.256 0.15 . 1 . . . . 37 MET N . 19563 1 99 . 1 1 39 39 THR H H 1 6.808 0.03 . 1 . . . . 38 THR H . 19563 1 100 . 1 1 39 39 THR CA C 13 63.148 0.25 . 1 . . . . 38 THR CA . 19563 1 101 . 1 1 39 39 THR N N 15 102.504 0.15 . 1 . . . . 38 THR N . 19563 1 102 . 1 1 40 40 THR H H 1 7.439 0.03 . 1 . . . . 39 THR H . 19563 1 103 . 1 1 40 40 THR CA C 13 65.259 0.25 . 1 . . . . 39 THR CA . 19563 1 104 . 1 1 40 40 THR N N 15 115.302 0.15 . 1 . . . . 39 THR N . 19563 1 105 . 1 1 41 41 THR H H 1 7.211 0.03 . 1 . . . . 40 THR H . 19563 1 106 . 1 1 41 41 THR CA C 13 65.963 0.25 . 1 . . . . 40 THR CA . 19563 1 107 . 1 1 41 41 THR N N 15 117.412 0.15 . 1 . . . . 40 THR N . 19563 1 108 . 1 1 42 42 SER H H 1 8.718 0.03 . 1 . . . . 41 SER H . 19563 1 109 . 1 1 42 42 SER CA C 13 56.726 0.25 . 1 . . . . 41 SER CA . 19563 1 110 . 1 1 42 42 SER N N 15 126.694 0.15 . 1 . . . . 41 SER N . 19563 1 111 . 1 1 43 43 SER H H 1 9.717 0.03 . 1 . . . . 42 SER H . 19563 1 112 . 1 1 43 43 SER CA C 13 59.456 0.25 . 1 . . . . 42 SER CA . 19563 1 113 . 1 1 43 43 SER N N 15 121.350 0.15 . 1 . . . . 42 SER N . 19563 1 114 . 1 1 44 44 VAL H H 1 7.701 0.03 . 1 . . . . 43 VAL H . 19563 1 115 . 1 1 44 44 VAL CA C 13 61.300 0.25 . 1 . . . . 43 VAL CA . 19563 1 116 . 1 1 44 44 VAL N N 15 121.631 0.15 . 1 . . . . 43 VAL N . 19563 1 117 . 1 1 45 45 GLU H H 1 8.744 0.03 . 1 . . . . 44 GLU H . 19563 1 118 . 1 1 45 45 GLU CA C 13 58.045 0.25 . 1 . . . . 44 GLU CA . 19563 1 119 . 1 1 45 45 GLU N N 15 128.663 0.15 . 1 . . . . 44 GLU N . 19563 1 120 . 1 1 46 46 GLY H H 1 8.911 0.03 . 1 . . . . 45 GLY H . 19563 1 121 . 1 1 46 46 GLY CA C 13 45.202 0.25 . 1 . . . . 45 GLY CA . 19563 1 122 . 1 1 46 46 GLY N N 15 112.771 0.15 . 1 . . . . 45 GLY N . 19563 1 123 . 1 1 47 47 LYS H H 1 7.579 0.03 . 1 . . . . 46 LYS H . 19563 1 124 . 1 1 47 47 LYS CA C 13 55.670 0.25 . 1 . . . . 46 LYS CA . 19563 1 125 . 1 1 47 47 LYS N N 15 118.115 0.15 . 1 . . . . 46 LYS N . 19563 1 126 . 1 1 48 48 GLN H H 1 8.464 0.03 . 1 . . . . 47 GLN H . 19563 1 127 . 1 1 48 48 GLN CA C 13 54.087 0.25 . 1 . . . . 47 GLN CA . 19563 1 128 . 1 1 48 48 GLN N N 15 117.974 0.15 . 1 . . . . 47 GLN N . 19563 1 129 . 1 1 49 49 ASN H H 1 9.998 0.03 . 1 . . . . 48 ASN H . 19563 1 130 . 1 1 49 49 ASN CA C 13 51.536 0.25 . 1 . . . . 48 ASN CA . 19563 1 131 . 1 1 49 49 ASN N N 15 120.506 0.15 . 1 . . . . 48 ASN N . 19563 1 132 . 1 1 50 50 LEU H H 1 9.007 0.03 . 1 . . . . 49 LEU H . 19563 1 133 . 1 1 50 50 LEU CA C 13 53.440 0.25 . 1 . . . . 49 LEU CA . 19563 1 134 . 1 1 50 50 LEU N N 15 123.740 0.15 . 1 . . . . 49 LEU N . 19563 1 135 . 1 1 51 51 VAL H H 1 9.594 0.03 . 1 . . . . 50 VAL H . 19563 1 136 . 1 1 51 51 VAL CA C 13 59.717 0.25 . 1 . . . . 50 VAL CA . 19563 1 137 . 1 1 51 51 VAL N N 15 123.459 0.15 . 1 . . . . 50 VAL N . 19563 1 138 . 1 1 52 52 ILE H H 1 9.156 0.03 . 1 . . . . 51 ILE H . 19563 1 139 . 1 1 52 52 ILE CA C 13 60.772 0.25 . 1 . . . . 51 ILE CA . 19563 1 140 . 1 1 52 52 ILE N N 15 125.147 0.15 . 1 . . . . 51 ILE N . 19563 1 141 . 1 1 53 53 MET H H 1 8.806 0.03 . 1 . . . . 52 MET H . 19563 1 142 . 1 1 53 53 MET CA C 13 52.327 0.25 . 1 . . . . 52 MET CA . 19563 1 143 . 1 1 53 53 MET N N 15 123.881 0.15 . 1 . . . . 52 MET N . 19563 1 144 . 1 1 54 54 GLY H H 1 9.349 0.03 . 1 . . . . 53 GLY H . 19563 1 145 . 1 1 54 54 GLY CA C 13 44.322 0.25 . 1 . . . . 53 GLY CA . 19563 1 146 . 1 1 54 54 GLY N N 15 107.286 0.15 . 1 . . . . 53 GLY N . 19563 1 147 . 1 1 55 55 LYS H H 1 8.332 0.03 . 1 . . . . 54 LYS H . 19563 1 148 . 1 1 55 55 LYS CA C 13 60.684 0.25 . 1 . . . . 54 LYS CA . 19563 1 149 . 1 1 55 55 LYS N N 15 120.928 0.15 . 1 . . . . 54 LYS N . 19563 1 150 . 1 1 56 56 LYS H H 1 9.051 0.03 . 1 . . . . 55 LYS H . 19563 1 151 . 1 1 56 56 LYS CA C 13 59.981 0.25 . 1 . . . . 55 LYS CA . 19563 1 152 . 1 1 56 56 LYS N N 15 117.834 0.15 . 1 . . . . 55 LYS N . 19563 1 153 . 1 1 57 57 THR H H 1 7.964 0.03 . 1 . . . . 56 THR H . 19563 1 154 . 1 1 57 57 THR CA C 13 67.810 0.25 . 1 . . . . 56 THR CA . 19563 1 155 . 1 1 57 57 THR N N 15 118.818 0.15 . 1 . . . . 56 THR N . 19563 1 156 . 1 1 58 58 TRP H H 1 7.929 0.03 . 1 . . . . 57 TRP H . 19563 1 157 . 1 1 58 58 TRP CA C 13 61.036 0.25 . 1 . . . . 57 TRP CA . 19563 1 158 . 1 1 58 58 TRP N N 15 123.459 0.15 . 1 . . . . 57 TRP N . 19563 1 159 . 1 1 59 59 PHE H H 1 7.561 0.03 . 1 . . . . 58 PHE H . 19563 1 160 . 1 1 59 59 PHE CA C 13 61.388 0.25 . 1 . . . . 58 PHE CA . 19563 1 161 . 1 1 59 59 PHE N N 15 110.099 0.15 . 1 . . . . 58 PHE N . 19563 1 162 . 1 1 60 60 SER H H 1 7.815 0.03 . 1 . . . . 59 SER H . 19563 1 163 . 1 1 60 60 SER CA C 13 59.717 0.25 . 1 . . . . 59 SER CA . 19563 1 164 . 1 1 60 60 SER N N 15 116.990 0.15 . 1 . . . . 59 SER N . 19563 1 165 . 1 1 61 61 ILE H H 1 7.132 0.03 . 1 . . . . 60 ILE H . 19563 1 166 . 1 1 61 61 ILE CA C 13 59.629 0.25 . 1 . . . . 60 ILE CA . 19563 1 167 . 1 1 61 61 ILE N N 15 128.803 0.15 . 1 . . . . 60 ILE N . 19563 1 168 . 1 1 62 62 PRO CA C 13 63.324 0.25 . 1 . . . . 61 PRO CA . 19563 1 169 . 1 1 63 63 GLU H H 1 8.657 0.03 . 1 . . . . 62 GLU H . 19563 1 170 . 1 1 63 63 GLU CA C 13 61.036 0.25 . 1 . . . . 62 GLU CA . 19563 1 171 . 1 1 63 63 GLU N N 15 125.147 0.15 . 1 . . . . 62 GLU N . 19563 1 172 . 1 1 64 64 LYS H H 1 8.350 0.03 . 1 . . . . 63 LYS H . 19563 1 173 . 1 1 64 64 LYS CA C 13 57.957 0.25 . 1 . . . . 63 LYS CA . 19563 1 174 . 1 1 64 64 LYS N N 15 115.021 0.15 . 1 . . . . 63 LYS N . 19563 1 175 . 1 1 65 65 ASN H H 1 8.192 0.03 . 1 . . . . 64 ASN H . 19563 1 176 . 1 1 65 65 ASN CA C 13 51.272 0.25 . 1 . . . . 64 ASN CA . 19563 1 177 . 1 1 65 65 ASN N N 15 117.693 0.15 . 1 . . . . 64 ASN N . 19563 1 178 . 1 1 66 66 ARG H H 1 7.062 0.03 . 1 . . . . 65 ARG H . 19563 1 179 . 1 1 66 66 ARG CA C 13 53.295 0.25 . 1 . . . . 65 ARG CA . 19563 1 180 . 1 1 66 66 ARG N N 15 116.990 0.15 . 1 . . . . 65 ARG N . 19563 1 181 . 1 1 67 67 PRO CA C 13 62.444 0.25 . 1 . . . . 66 PRO CA . 19563 1 182 . 1 1 68 68 LEU H H 1 9.253 0.03 . 1 . . . . 67 LEU H . 19563 1 183 . 1 1 68 68 LEU CA C 13 55.494 0.25 . 1 . . . . 67 LEU CA . 19563 1 184 . 1 1 68 68 LEU N N 15 119.943 0.15 . 1 . . . . 67 LEU N . 19563 1 185 . 1 1 69 69 LYS H H 1 8.850 0.03 . 1 . . . . 68 LYS H . 19563 1 186 . 1 1 69 69 LYS CA C 13 57.957 0.25 . 1 . . . . 68 LYS CA . 19563 1 187 . 1 1 69 69 LYS N N 15 127.256 0.15 . 1 . . . . 68 LYS N . 19563 1 188 . 1 1 70 70 GLY CA C 13 45.993 0.25 . 1 . . . . 69 GLY CA . 19563 1 189 . 1 1 71 71 ARG H H 1 7.526 0.03 . 1 . . . . 70 ARG H . 19563 1 190 . 1 1 71 71 ARG CA C 13 54.263 0.25 . 1 . . . . 70 ARG CA . 19563 1 191 . 1 1 71 71 ARG N N 15 118.256 0.15 . 1 . . . . 70 ARG N . 19563 1 192 . 1 1 72 72 ILE H H 1 9.139 0.03 . 1 . . . . 71 ILE H . 19563 1 193 . 1 1 72 72 ILE CA C 13 61.564 0.25 . 1 . . . . 71 ILE CA . 19563 1 194 . 1 1 72 72 ILE N N 15 124.584 0.15 . 1 . . . . 71 ILE N . 19563 1 195 . 1 1 73 73 ASN H H 1 12.838 0.03 . 1 . . . . 72 ASN H . 19563 1 196 . 1 1 73 73 ASN CA C 13 53.647 0.25 . 1 . . . . 72 ASN CA . 19563 1 197 . 1 1 73 73 ASN N N 15 131.287 0.15 . 1 . . . . 72 ASN N . 19563 1 198 . 1 1 74 74 LEU H H 1 9.410 0.03 . 1 . . . . 73 LEU H . 19563 1 199 . 1 1 74 74 LEU CA C 13 54.790 0.25 . 1 . . . . 73 LEU CA . 19563 1 200 . 1 1 74 74 LEU N N 15 129.647 0.15 . 1 . . . . 73 LEU N . 19563 1 201 . 1 1 75 75 VAL H H 1 8.280 0.03 . 1 . . . . 74 VAL H . 19563 1 202 . 1 1 75 75 VAL CA C 13 60.069 0.25 . 1 . . . . 74 VAL CA . 19563 1 203 . 1 1 75 75 VAL N N 15 126.131 0.15 . 1 . . . . 74 VAL N . 19563 1 204 . 1 1 76 76 LEU H H 1 8.981 0.03 . 1 . . . . 75 LEU H . 19563 1 205 . 1 1 76 76 LEU CA C 13 52.074 0.25 . 1 . . . . 75 LEU CA . 19563 1 206 . 1 1 76 76 LEU N N 15 127.678 0.15 . 1 . . . . 75 LEU N . 19563 1 207 . 1 1 77 77 SER H H 1 8.420 0.03 . 1 . . . . 76 SER H . 19563 1 208 . 1 1 77 77 SER CA C 13 58.336 0.25 . 1 . . . . 76 SER CA . 19563 1 209 . 1 1 77 77 SER N N 15 115.724 0.15 . 1 . . . . 76 SER N . 19563 1 210 . 1 1 78 78 ARG H H 1 9.980 0.03 . 1 . . . . 77 ARG H . 19563 1 211 . 1 1 78 78 ARG CA C 13 57.518 0.25 . 1 . . . . 77 ARG CA . 19563 1 212 . 1 1 78 78 ARG N N 15 127.959 0.15 . 1 . . . . 77 ARG N . 19563 1 213 . 1 1 79 79 GLU H H 1 8.376 0.03 . 1 . . . . 78 GLU H . 19563 1 214 . 1 1 79 79 GLU CA C 13 57.349 0.25 . 1 . . . . 78 GLU CA . 19563 1 215 . 1 1 79 79 GLU N N 15 118.396 0.15 . 1 . . . . 78 GLU N . 19563 1 216 . 1 1 80 80 LEU H H 1 7.386 0.03 . 1 . . . . 79 LEU H . 19563 1 217 . 1 1 80 80 LEU CA C 13 55.054 0.25 . 1 . . . . 79 LEU CA . 19563 1 218 . 1 1 80 80 LEU N N 15 118.256 0.15 . 1 . . . . 79 LEU N . 19563 1 219 . 1 1 81 81 LYS H H 1 8.744 0.03 . 1 . . . . 80 LYS H . 19563 1 220 . 1 1 81 81 LYS CA C 13 56.198 0.25 . 1 . . . . 80 LYS CA . 19563 1 221 . 1 1 81 81 LYS N N 15 118.256 0.15 . 1 . . . . 80 LYS N . 19563 1 222 . 1 1 82 82 GLU H H 1 7.500 0.03 . 1 . . . . 81 GLU H . 19563 1 223 . 1 1 82 82 GLU CA C 13 53.207 0.25 . 1 . . . . 81 GLU CA . 19563 1 224 . 1 1 82 82 GLU N N 15 116.849 0.15 . 1 . . . . 81 GLU N . 19563 1 225 . 1 1 84 84 PRO CA C 13 62.092 0.25 . 1 . . . . 83 PRO CA . 19563 1 226 . 1 1 85 85 GLN H H 1 8.473 0.03 . 1 . . . . 84 GLN H . 19563 1 227 . 1 1 85 85 GLN CA C 13 58.573 0.25 . 1 . . . . 84 GLN CA . 19563 1 228 . 1 1 85 85 GLN N N 15 121.490 0.15 . 1 . . . . 84 GLN N . 19563 1 229 . 1 1 86 86 GLY CA C 13 45.114 0.25 . 1 . . . . 85 GLY CA . 19563 1 230 . 1 1 87 87 ALA H H 1 7.903 0.03 . 1 . . . . 86 ALA H . 19563 1 231 . 1 1 87 87 ALA CA C 13 52.063 0.25 . 1 . . . . 86 ALA CA . 19563 1 232 . 1 1 87 87 ALA N N 15 123.037 0.15 . 1 . . . . 86 ALA N . 19563 1 233 . 1 1 88 88 HIS H H 1 7.588 0.03 . 1 . . . . 87 HIS H . 19563 1 234 . 1 1 88 88 HIS CA C 13 60.860 0.25 . 1 . . . . 87 HIS CA . 19563 1 235 . 1 1 88 88 HIS N N 15 117.834 0.15 . 1 . . . . 87 HIS N . 19563 1 236 . 1 1 89 89 PHE H H 1 7.675 0.03 . 1 . . . . 88 PHE H . 19563 1 237 . 1 1 89 89 PHE CA C 13 57.254 0.25 . 1 . . . . 88 PHE CA . 19563 1 238 . 1 1 89 89 PHE N N 15 111.646 0.15 . 1 . . . . 88 PHE N . 19563 1 239 . 1 1 90 90 LEU H H 1 8.823 0.03 . 1 . . . . 89 LEU H . 19563 1 240 . 1 1 90 90 LEU CA C 13 53.031 0.25 . 1 . . . . 89 LEU CA . 19563 1 241 . 1 1 90 90 LEU N N 15 123.881 0.15 . 1 . . . . 89 LEU N . 19563 1 242 . 1 1 91 91 SER H H 1 8.727 0.03 . 1 . . . . 90 SER H . 19563 1 243 . 1 1 91 91 SER CA C 13 57.781 0.25 . 1 . . . . 90 SER CA . 19563 1 244 . 1 1 91 91 SER N N 15 119.381 0.15 . 1 . . . . 90 SER N . 19563 1 245 . 1 1 92 92 ARG H H 1 9.007 0.03 . 1 . . . . 91 ARG H . 19563 1 246 . 1 1 92 92 ARG CA C 13 57.078 0.25 . 1 . . . . 91 ARG CA . 19563 1 247 . 1 1 92 92 ARG N N 15 120.365 0.15 . 1 . . . . 91 ARG N . 19563 1 248 . 1 1 93 93 SER H H 1 7.430 0.03 . 1 . . . . 92 SER H . 19563 1 249 . 1 1 93 93 SER CA C 13 56.374 0.25 . 1 . . . . 92 SER CA . 19563 1 250 . 1 1 93 93 SER N N 15 108.552 0.15 . 1 . . . . 92 SER N . 19563 1 251 . 1 1 94 94 LEU H H 1 9.708 0.03 . 1 . . . . 93 LEU H . 19563 1 252 . 1 1 94 94 LEU CA C 13 58.221 0.25 . 1 . . . . 93 LEU CA . 19563 1 253 . 1 1 94 94 LEU N N 15 125.006 0.15 . 1 . . . . 93 LEU N . 19563 1 254 . 1 1 95 95 ASP H H 1 8.709 0.03 . 1 . . . . 94 ASP H . 19563 1 255 . 1 1 95 95 ASP CA C 13 58.088 0.25 . 1 . . . . 94 ASP CA . 19563 1 256 . 1 1 95 95 ASP N N 15 117.552 0.15 . 1 . . . . 94 ASP N . 19563 1 257 . 1 1 96 96 ASP H H 1 7.877 0.03 . 1 . . . . 95 ASP H . 19563 1 258 . 1 1 96 96 ASP CA C 13 57.430 0.25 . 1 . . . . 95 ASP CA . 19563 1 259 . 1 1 96 96 ASP N N 15 119.381 0.15 . 1 . . . . 95 ASP N . 19563 1 260 . 1 1 97 97 ALA H H 1 8.201 0.03 . 1 . . . . 96 ALA H . 19563 1 261 . 1 1 97 97 ALA CA C 13 54.790 0.25 . 1 . . . . 96 ALA CA . 19563 1 262 . 1 1 97 97 ALA N N 15 125.428 0.15 . 1 . . . . 96 ALA N . 19563 1 263 . 1 1 98 98 LEU H H 1 8.280 0.03 . 1 . . . . 97 LEU H . 19563 1 264 . 1 1 98 98 LEU CA C 13 57.254 0.25 . 1 . . . . 97 LEU CA . 19563 1 265 . 1 1 98 98 LEU N N 15 114.458 0.15 . 1 . . . . 97 LEU N . 19563 1 266 . 1 1 99 99 LYS H H 1 7.964 0.03 . 1 . . . . 98 LYS H . 19563 1 267 . 1 1 99 99 LYS CA C 13 59.277 0.25 . 1 . . . . 98 LYS CA . 19563 1 268 . 1 1 99 99 LYS N N 15 122.193 0.15 . 1 . . . . 98 LYS N . 19563 1 269 . 1 1 100 100 LEU H H 1 7.780 0.03 . 1 . . . . 99 LEU H . 19563 1 270 . 1 1 100 100 LEU CA C 13 58.045 0.25 . 1 . . . . 99 LEU CA . 19563 1 271 . 1 1 100 100 LEU N N 15 122.193 0.15 . 1 . . . . 99 LEU N . 19563 1 272 . 1 1 101 101 THR H H 1 7.237 0.03 . 1 . . . . 100 THR H . 19563 1 273 . 1 1 101 101 THR CA C 13 64.643 0.25 . 1 . . . . 100 THR CA . 19563 1 274 . 1 1 101 101 THR N N 15 105.177 0.15 . 1 . . . . 100 THR N . 19563 1 275 . 1 1 102 102 GLU H H 1 7.316 0.03 . 1 . . . . 101 GLU H . 19563 1 276 . 1 1 102 102 GLU CA C 13 55.670 0.25 . 1 . . . . 101 GLU CA . 19563 1 277 . 1 1 102 102 GLU N N 15 116.568 0.15 . 1 . . . . 101 GLU N . 19563 1 278 . 1 1 103 103 GLN H H 1 7.701 0.03 . 1 . . . . 102 GLN H . 19563 1 279 . 1 1 103 103 GLN CA C 13 54.346 0.25 . 1 . . . . 102 GLN CA . 19563 1 280 . 1 1 103 103 GLN N N 15 121.068 0.15 . 1 . . . . 102 GLN N . 19563 1 281 . 1 1 104 104 PRO CA C 13 66.314 0.25 . 1 . . . . 103 PRO CA . 19563 1 282 . 1 1 105 105 GLU H H 1 9.261 0.03 . 1 . . . . 104 GLU H . 19563 1 283 . 1 1 105 105 GLU CA C 13 59.893 0.25 . 1 . . . . 104 GLU CA . 19563 1 284 . 1 1 105 105 GLU N N 15 115.865 0.15 . 1 . . . . 104 GLU N . 19563 1 285 . 1 1 106 106 LEU H H 1 7.517 0.03 . 1 . . . . 105 LEU H . 19563 1 286 . 1 1 106 106 LEU CA C 13 55.054 0.25 . 1 . . . . 105 LEU CA . 19563 1 287 . 1 1 106 106 LEU N N 15 116.427 0.15 . 1 . . . . 105 LEU N . 19563 1 288 . 1 1 107 107 ALA H H 1 8.464 0.03 . 1 . . . . 106 ALA H . 19563 1 289 . 1 1 107 107 ALA CA C 13 55.406 0.25 . 1 . . . . 106 ALA CA . 19563 1 290 . 1 1 107 107 ALA N N 15 123.881 0.15 . 1 . . . . 106 ALA N . 19563 1 291 . 1 1 108 108 ASN H H 1 8.473 0.03 . 1 . . . . 107 ASN H . 19563 1 292 . 1 1 108 108 ASN CA C 13 54.087 0.25 . 1 . . . . 107 ASN CA . 19563 1 293 . 1 1 108 108 ASN N N 15 112.771 0.15 . 1 . . . . 107 ASN N . 19563 1 294 . 1 1 109 109 LYS H H 1 7.956 0.03 . 1 . . . . 108 LYS H . 19563 1 295 . 1 1 109 109 LYS CA C 13 56.902 0.25 . 1 . . . . 108 LYS CA . 19563 1 296 . 1 1 109 109 LYS N N 15 117.552 0.15 . 1 . . . . 108 LYS N . 19563 1 297 . 1 1 110 110 VAL H H 1 7.579 0.03 . 1 . . . . 109 VAL H . 19563 1 298 . 1 1 110 110 VAL CA C 13 61.388 0.25 . 1 . . . . 109 VAL CA . 19563 1 299 . 1 1 110 110 VAL N N 15 118.115 0.15 . 1 . . . . 109 VAL N . 19563 1 300 . 1 1 111 111 ASP H H 1 8.595 0.03 . 1 . . . . 110 ASP H . 19563 1 301 . 1 1 111 111 ASP CA C 13 54.175 0.25 . 1 . . . . 110 ASP CA . 19563 1 302 . 1 1 111 111 ASP N N 15 125.850 0.15 . 1 . . . . 110 ASP N . 19563 1 303 . 1 1 112 112 MET H H 1 7.982 0.03 . 1 . . . . 111 MET H . 19563 1 304 . 1 1 112 112 MET CA C 13 55.406 0.25 . 1 . . . . 111 MET CA . 19563 1 305 . 1 1 112 112 MET N N 15 115.724 0.15 . 1 . . . . 111 MET N . 19563 1 306 . 1 1 113 113 VAL H H 1 8.385 0.03 . 1 . . . . 112 VAL H . 19563 1 307 . 1 1 113 113 VAL CA C 13 61.476 0.25 . 1 . . . . 112 VAL CA . 19563 1 308 . 1 1 113 113 VAL N N 15 120.225 0.15 . 1 . . . . 112 VAL N . 19563 1 309 . 1 1 114 114 TRP H H 1 9.656 0.03 . 1 . . . . 113 TRP H . 19563 1 310 . 1 1 114 114 TRP CA C 13 55.406 0.25 . 1 . . . . 113 TRP CA . 19563 1 311 . 1 1 114 114 TRP N N 15 128.100 0.15 . 1 . . . . 113 TRP N . 19563 1 312 . 1 1 115 115 ILE H H 1 9.761 0.03 . 1 . . . . 114 ILE H . 19563 1 313 . 1 1 115 115 ILE CA C 13 60.680 0.25 . 1 . . . . 114 ILE CA . 19563 1 314 . 1 1 115 115 ILE N N 15 125.428 0.15 . 1 . . . . 114 ILE N . 19563 1 315 . 1 1 116 116 VAL H H 1 8.771 0.03 . 1 . . . . 115 VAL H . 19563 1 316 . 1 1 116 116 VAL CA C 13 60.157 0.25 . 1 . . . . 115 VAL CA . 19563 1 317 . 1 1 116 116 VAL N N 15 117.552 0.15 . 1 . . . . 115 VAL N . 19563 1 318 . 1 1 117 117 GLY H H 1 6.133 0.03 . 1 . . . . 116 GLY H . 19563 1 319 . 1 1 117 117 GLY CA C 13 42.123 0.25 . 1 . . . . 116 GLY CA . 19563 1 320 . 1 1 117 117 GLY N N 15 103.489 0.15 . 1 . . . . 116 GLY N . 19563 1 321 . 1 1 118 118 GLY H H 1 7.526 0.03 . 1 . . . . 117 GLY H . 19563 1 322 . 1 1 118 118 GLY CA C 13 46.081 0.25 . 1 . . . . 117 GLY CA . 19563 1 323 . 1 1 118 118 GLY N N 15 108.833 0.15 . 1 . . . . 117 GLY N . 19563 1 324 . 1 1 121 121 VAL H H 1 7.377 0.03 . 1 . . . . 120 VAL H . 19563 1 325 . 1 1 121 121 VAL CA C 13 65.875 0.25 . 1 . . . . 120 VAL CA . 19563 1 326 . 1 1 121 121 VAL N N 15 125.569 0.15 . 1 . . . . 120 VAL N . 19563 1 327 . 1 1 122 122 TYR H H 1 8.762 0.03 . 1 . . . . 121 TYR H . 19563 1 328 . 1 1 122 122 TYR CA C 13 60.508 0.25 . 1 . . . . 121 TYR CA . 19563 1 329 . 1 1 122 122 TYR N N 15 118.818 0.15 . 1 . . . . 121 TYR N . 19563 1 330 . 1 1 123 123 LYS H H 1 8.192 0.03 . 1 . . . . 122 LYS H . 19563 1 331 . 1 1 123 123 LYS CA C 13 60.307 0.25 . 1 . . . . 122 LYS CA . 19563 1 332 . 1 1 123 123 LYS N N 15 117.693 0.15 . 1 . . . . 122 LYS N . 19563 1 333 . 1 1 124 124 GLU H H 1 7.640 0.03 . 1 . . . . 123 GLU H . 19563 1 334 . 1 1 124 124 GLU CA C 13 59.453 0.25 . 1 . . . . 123 GLU CA . 19563 1 335 . 1 1 124 124 GLU N N 15 118.537 0.15 . 1 . . . . 123 GLU N . 19563 1 336 . 1 1 125 125 ALA H H 1 8.508 0.03 . 1 . . . . 124 ALA H . 19563 1 337 . 1 1 125 125 ALA CA C 13 55.406 0.25 . 1 . . . . 124 ALA CA . 19563 1 338 . 1 1 125 125 ALA N N 15 121.068 0.15 . 1 . . . . 124 ALA N . 19563 1 339 . 1 1 126 126 MET H H 1 8.481 0.03 . 1 . . . . 125 MET H . 19563 1 340 . 1 1 126 126 MET CA C 13 58.397 0.25 . 1 . . . . 125 MET CA . 19563 1 341 . 1 1 126 126 MET N N 15 113.474 0.15 . 1 . . . . 125 MET N . 19563 1 342 . 1 1 127 127 ASN H H 1 7.465 0.03 . 1 . . . . 126 ASN H . 19563 1 343 . 1 1 127 127 ASN CA C 13 52.767 0.25 . 1 . . . . 126 ASN CA . 19563 1 344 . 1 1 127 127 ASN N N 15 115.584 0.15 . 1 . . . . 126 ASN N . 19563 1 345 . 1 1 128 128 HIS H H 1 7.798 0.03 . 1 . . . . 127 HIS H . 19563 1 346 . 1 1 128 128 HIS CA C 13 54.966 0.25 . 1 . . . . 127 HIS CA . 19563 1 347 . 1 1 128 128 HIS N N 15 124.725 0.15 . 1 . . . . 127 HIS N . 19563 1 348 . 1 1 129 129 PRO CA C 13 63.411 0.25 . 1 . . . . 128 PRO CA . 19563 1 349 . 1 1 130 130 GLY H H 1 8.525 0.03 . 1 . . . . 129 GLY H . 19563 1 350 . 1 1 130 130 GLY CA C 13 44.322 0.25 . 1 . . . . 129 GLY CA . 19563 1 351 . 1 1 130 130 GLY N N 15 110.239 0.15 . 1 . . . . 129 GLY N . 19563 1 352 . 1 1 131 131 HIS H H 1 8.595 0.03 . 1 . . . . 130 HIS H . 19563 1 353 . 1 1 131 131 HIS CA C 13 55.582 0.25 . 1 . . . . 130 HIS CA . 19563 1 354 . 1 1 131 131 HIS N N 15 119.803 0.15 . 1 . . . . 130 HIS N . 19563 1 355 . 1 1 132 132 LEU H H 1 8.148 0.03 . 1 . . . . 131 LEU H . 19563 1 356 . 1 1 132 132 LEU CA C 13 55.142 0.25 . 1 . . . . 131 LEU CA . 19563 1 357 . 1 1 132 132 LEU N N 15 130.210 0.15 . 1 . . . . 131 LEU N . 19563 1 358 . 1 1 133 133 LYS H H 1 7.815 0.03 . 1 . . . . 132 LYS H . 19563 1 359 . 1 1 133 133 LYS CA C 13 55.318 0.25 . 1 . . . . 132 LYS CA . 19563 1 360 . 1 1 133 133 LYS N N 15 121.350 0.15 . 1 . . . . 132 LYS N . 19563 1 361 . 1 1 134 134 LEU H H 1 9.261 0.03 . 1 . . . . 133 LEU H . 19563 1 362 . 1 1 134 134 LEU CA C 13 52.855 0.25 . 1 . . . . 133 LEU CA . 19563 1 363 . 1 1 134 134 LEU N N 15 120.787 0.15 . 1 . . . . 133 LEU N . 19563 1 364 . 1 1 135 135 PHE H H 1 9.822 0.03 . 1 . . . . 134 PHE H . 19563 1 365 . 1 1 135 135 PHE CA C 13 57.869 0.25 . 1 . . . . 134 PHE CA . 19563 1 366 . 1 1 135 135 PHE N N 15 127.538 0.15 . 1 . . . . 134 PHE N . 19563 1 367 . 1 1 136 136 VAL H H 1 8.981 0.03 . 1 . . . . 135 VAL H . 19563 1 368 . 1 1 136 136 VAL CA C 13 60.772 0.25 . 1 . . . . 135 VAL CA . 19563 1 369 . 1 1 136 136 VAL N N 15 126.694 0.15 . 1 . . . . 135 VAL N . 19563 1 370 . 1 1 137 137 THR H H 1 9.235 0.03 . 1 . . . . 136 THR H . 19563 1 371 . 1 1 137 137 THR CA C 13 61.300 0.25 . 1 . . . . 136 THR CA . 19563 1 372 . 1 1 137 137 THR N N 15 126.975 0.15 . 1 . . . . 136 THR N . 19563 1 373 . 1 1 138 138 ARG H H 1 9.261 0.03 . 1 . . . . 137 ARG H . 19563 1 374 . 1 1 138 138 ARG CA C 13 53.295 0.25 . 1 . . . . 137 ARG CA . 19563 1 375 . 1 1 138 138 ARG N N 15 128.100 0.15 . 1 . . . . 137 ARG N . 19563 1 376 . 1 1 139 139 ILE H H 1 8.981 0.03 . 1 . . . . 138 ILE H . 19563 1 377 . 1 1 139 139 ILE CA C 13 61.124 0.25 . 1 . . . . 138 ILE CA . 19563 1 378 . 1 1 139 139 ILE N N 15 126.694 0.15 . 1 . . . . 138 ILE N . 19563 1 379 . 1 1 140 140 MET H H 1 8.867 0.03 . 1 . . . . 139 MET H . 19563 1 380 . 1 1 140 140 MET CA C 13 56.726 0.25 . 1 . . . . 139 MET CA . 19563 1 381 . 1 1 140 140 MET N N 15 132.319 0.15 . 1 . . . . 139 MET N . 19563 1 382 . 1 1 141 141 GLN H H 1 8.438 0.03 . 1 . . . . 140 GLN H . 19563 1 383 . 1 1 141 141 GLN CA C 13 55.670 0.25 . 1 . . . . 140 GLN CA . 19563 1 384 . 1 1 141 141 GLN N N 15 119.521 0.15 . 1 . . . . 140 GLN N . 19563 1 385 . 1 1 142 142 ASP H H 1 8.736 0.03 . 1 . . . . 141 ASP H . 19563 1 386 . 1 1 142 142 ASP CA C 13 54.790 0.25 . 1 . . . . 141 ASP CA . 19563 1 387 . 1 1 142 142 ASP N N 15 125.569 0.15 . 1 . . . . 141 ASP N . 19563 1 388 . 1 1 143 143 PHE H H 1 8.087 0.03 . 1 . . . . 142 PHE H . 19563 1 389 . 1 1 143 143 PHE CA C 13 58.218 0.25 . 1 . . . . 142 PHE CA . 19563 1 390 . 1 1 143 143 PHE N N 15 117.974 0.15 . 1 . . . . 142 PHE N . 19563 1 391 . 1 1 144 144 GLU H H 1 9.218 0.03 . 1 . . . . 143 GLU H . 19563 1 392 . 1 1 144 144 GLU CA C 13 58.221 0.25 . 1 . . . . 143 GLU CA . 19563 1 393 . 1 1 144 144 GLU N N 15 127.256 0.15 . 1 . . . . 143 GLU N . 19563 1 394 . 1 1 145 145 SER H H 1 8.762 0.03 . 1 . . . . 144 SER H . 19563 1 395 . 1 1 145 145 SER CA C 13 58.749 0.25 . 1 . . . . 144 SER CA . 19563 1 396 . 1 1 145 145 SER N N 15 120.506 0.15 . 1 . . . . 144 SER N . 19563 1 397 . 1 1 146 146 ASP H H 1 9.130 0.03 . 1 . . . . 145 ASP H . 19563 1 398 . 1 1 146 146 ASP CA C 13 53.119 0.25 . 1 . . . . 145 ASP CA . 19563 1 399 . 1 1 146 146 ASP N N 15 118.256 0.15 . 1 . . . . 145 ASP N . 19563 1 400 . 1 1 147 147 THR H H 1 7.211 0.03 . 1 . . . . 146 THR H . 19563 1 401 . 1 1 147 147 THR CA C 13 62.004 0.25 . 1 . . . . 146 THR CA . 19563 1 402 . 1 1 147 147 THR N N 15 117.131 0.15 . 1 . . . . 146 THR N . 19563 1 403 . 1 1 148 148 PHE H H 1 9.051 0.03 . 1 . . . . 147 PHE H . 19563 1 404 . 1 1 148 148 PHE CA C 13 57.869 0.25 . 1 . . . . 147 PHE CA . 19563 1 405 . 1 1 148 148 PHE N N 15 125.147 0.15 . 1 . . . . 147 PHE N . 19563 1 406 . 1 1 149 149 PHE H H 1 9.332 0.03 . 1 . . . . 148 PHE H . 19563 1 407 . 1 1 149 149 PHE CA C 13 55.846 0.25 . 1 . . . . 148 PHE CA . 19563 1 408 . 1 1 149 149 PHE N N 15 126.553 0.15 . 1 . . . . 148 PHE N . 19563 1 409 . 1 1 150 150 PRO CA C 13 62.180 0.25 . 1 . . . . 149 PRO CA . 19563 1 410 . 1 1 151 151 GLU H H 1 7.596 0.03 . 1 . . . . 150 GLU H . 19563 1 411 . 1 1 151 151 GLU CA C 13 57.078 0.25 . 1 . . . . 150 GLU CA . 19563 1 412 . 1 1 151 151 GLU N N 15 115.865 0.15 . 1 . . . . 150 GLU N . 19563 1 413 . 1 1 152 152 ILE H H 1 8.201 0.03 . 1 . . . . 151 ILE H . 19563 1 414 . 1 1 152 152 ILE CA C 13 61.564 0.25 . 1 . . . . 151 ILE CA . 19563 1 415 . 1 1 152 152 ILE N N 15 125.147 0.15 . 1 . . . . 151 ILE N . 19563 1 416 . 1 1 153 153 ASP H H 1 8.464 0.03 . 1 . . . . 152 ASP H . 19563 1 417 . 1 1 153 153 ASP CA C 13 53.735 0.25 . 1 . . . . 152 ASP CA . 19563 1 418 . 1 1 153 153 ASP N N 15 127.538 0.15 . 1 . . . . 152 ASP N . 19563 1 419 . 1 1 154 154 LEU H H 1 8.797 0.03 . 1 . . . . 153 LEU H . 19563 1 420 . 1 1 154 154 LEU CA C 13 56.374 0.25 . 1 . . . . 153 LEU CA . 19563 1 421 . 1 1 154 154 LEU N N 15 129.366 0.15 . 1 . . . . 153 LEU N . 19563 1 422 . 1 1 155 155 GLU H H 1 8.709 0.03 . 1 . . . . 154 GLU H . 19563 1 423 . 1 1 155 155 GLU CA C 13 58.088 0.25 . 1 . . . . 154 GLU CA . 19563 1 424 . 1 1 155 155 GLU N N 15 117.552 0.15 . 1 . . . . 154 GLU N . 19563 1 425 . 1 1 156 156 LYS H H 1 7.561 0.03 . 1 . . . . 155 LYS H . 19563 1 426 . 1 1 156 156 LYS CA C 13 56.990 0.25 . 1 . . . . 155 LYS CA . 19563 1 427 . 1 1 156 156 LYS N N 15 118.115 0.15 . 1 . . . . 155 LYS N . 19563 1 428 . 1 1 157 157 TYR H H 1 8.403 0.03 . 1 . . . . 156 TYR H . 19563 1 429 . 1 1 157 157 TYR CA C 13 58.397 0.25 . 1 . . . . 156 TYR CA . 19563 1 430 . 1 1 157 157 TYR N N 15 117.693 0.15 . 1 . . . . 156 TYR N . 19563 1 431 . 1 1 158 158 LYS H H 1 8.595 0.03 . 1 . . . . 157 LYS H . 19563 1 432 . 1 1 158 158 LYS CA C 13 53.999 0.25 . 1 . . . . 157 LYS CA . 19563 1 433 . 1 1 158 158 LYS N N 15 119.803 0.15 . 1 . . . . 157 LYS N . 19563 1 434 . 1 1 159 159 LEU H H 1 8.639 0.03 . 1 . . . . 158 LEU H . 19563 1 435 . 1 1 159 159 LEU CA C 13 54.790 0.25 . 1 . . . . 158 LEU CA . 19563 1 436 . 1 1 159 159 LEU N N 15 126.272 0.15 . 1 . . . . 158 LEU N . 19563 1 437 . 1 1 160 160 LEU H H 1 9.191 0.03 . 1 . . . . 159 LEU H . 19563 1 438 . 1 1 160 160 LEU CA C 13 52.327 0.25 . 1 . . . . 159 LEU CA . 19563 1 439 . 1 1 160 160 LEU N N 15 131.194 0.15 . 1 . . . . 159 LEU N . 19563 1 440 . 1 1 161 161 PRO CA C 13 64.291 0.25 . 1 . . . . 160 PRO CA . 19563 1 441 . 1 1 162 162 GLU H H 1 7.535 0.03 . 1 . . . . 161 GLU H . 19563 1 442 . 1 1 162 162 GLU CA C 13 54.790 0.25 . 1 . . . . 161 GLU CA . 19563 1 443 . 1 1 162 162 GLU N N 15 112.771 0.15 . 1 . . . . 161 GLU N . 19563 1 444 . 1 1 163 163 TYR H H 1 8.850 0.03 . 1 . . . . 162 TYR H . 19563 1 445 . 1 1 163 163 TYR CA C 13 57.078 0.25 . 1 . . . . 162 TYR CA . 19563 1 446 . 1 1 163 163 TYR N N 15 124.584 0.15 . 1 . . . . 162 TYR N . 19563 1 447 . 1 1 164 164 PRO CA C 13 64.027 0.25 . 1 . . . . 163 PRO CA . 19563 1 448 . 1 1 165 165 GLY H H 1 8.674 0.03 . 1 . . . . 164 GLY H . 19563 1 449 . 1 1 165 165 GLY CA C 13 45.378 0.25 . 1 . . . . 164 GLY CA . 19563 1 450 . 1 1 165 165 GLY N N 15 110.661 0.15 . 1 . . . . 164 GLY N . 19563 1 451 . 1 1 166 166 VAL H H 1 7.999 0.03 . 1 . . . . 165 VAL H . 19563 1 452 . 1 1 166 166 VAL CA C 13 61.706 0.25 . 1 . . . . 165 VAL CA . 19563 1 453 . 1 1 166 166 VAL N N 15 122.334 0.15 . 1 . . . . 165 VAL N . 19563 1 454 . 1 1 167 167 LEU H H 1 8.902 0.03 . 1 . . . . 166 LEU H . 19563 1 455 . 1 1 167 167 LEU CA C 13 55.883 0.25 . 1 . . . . 166 LEU CA . 19563 1 456 . 1 1 167 167 LEU N N 15 130.069 0.15 . 1 . . . . 166 LEU N . 19563 1 457 . 1 1 168 168 SER H H 1 8.753 0.03 . 1 . . . . 167 SER H . 19563 1 458 . 1 1 168 168 SER CA C 13 59.365 0.25 . 1 . . . . 167 SER CA . 19563 1 459 . 1 1 168 168 SER N N 15 116.568 0.15 . 1 . . . . 167 SER N . 19563 1 460 . 1 1 169 169 ASP H H 1 8.026 0.03 . 1 . . . . 168 ASP H . 19563 1 461 . 1 1 169 169 ASP CA C 13 53.471 0.25 . 1 . . . . 168 ASP CA . 19563 1 462 . 1 1 169 169 ASP N N 15 119.943 0.15 . 1 . . . . 168 ASP N . 19563 1 463 . 1 1 170 170 VAL H H 1 8.736 0.03 . 1 . . . . 169 VAL H . 19563 1 464 . 1 1 170 170 VAL CA C 13 65.171 0.25 . 1 . . . . 169 VAL CA . 19563 1 465 . 1 1 170 170 VAL N N 15 124.865 0.15 . 1 . . . . 169 VAL N . 19563 1 466 . 1 1 171 171 GLN H H 1 8.963 0.03 . 1 . . . . 170 GLN H . 19563 1 467 . 1 1 171 171 GLN CA C 13 52.415 0.25 . 1 . . . . 170 GLN CA . 19563 1 468 . 1 1 171 171 GLN N N 15 127.959 0.15 . 1 . . . . 170 GLN N . 19563 1 469 . 1 1 172 172 GLU H H 1 7.956 0.03 . 1 . . . . 171 GLU H . 19563 1 470 . 1 1 172 172 GLU CA C 13 55.566 0.25 . 1 . . . . 171 GLU CA . 19563 1 471 . 1 1 172 172 GLU N N 15 117.552 0.15 . 1 . . . . 171 GLU N . 19563 1 472 . 1 1 173 173 GLU H H 1 8.736 0.03 . 1 . . . . 172 GLU H . 19563 1 473 . 1 1 173 173 GLU CA C 13 56.550 0.25 . 1 . . . . 172 GLU CA . 19563 1 474 . 1 1 173 173 GLU N N 15 125.569 0.15 . 1 . . . . 172 GLU N . 19563 1 475 . 1 1 174 174 LYS H H 1 9.261 0.03 . 1 . . . . 173 LYS H . 19563 1 476 . 1 1 174 174 LYS CA C 13 56.814 0.25 . 1 . . . . 173 LYS CA . 19563 1 477 . 1 1 174 174 LYS N N 15 119.521 0.15 . 1 . . . . 173 LYS N . 19563 1 478 . 1 1 175 175 GLY H H 1 8.744 0.03 . 1 . . . . 174 GLY H . 19563 1 479 . 1 1 175 175 GLY CA C 13 45.466 0.25 . 1 . . . . 174 GLY CA . 19563 1 480 . 1 1 175 175 GLY N N 15 103.911 0.15 . 1 . . . . 174 GLY N . 19563 1 481 . 1 1 176 176 ILE H H 1 8.376 0.03 . 1 . . . . 175 ILE H . 19563 1 482 . 1 1 176 176 ILE CA C 13 60.860 0.25 . 1 . . . . 175 ILE CA . 19563 1 483 . 1 1 176 176 ILE N N 15 125.147 0.15 . 1 . . . . 175 ILE N . 19563 1 484 . 1 1 177 177 LYS H H 1 8.280 0.03 . 1 . . . . 176 LYS H . 19563 1 485 . 1 1 177 177 LYS CA C 13 54.772 0.25 . 1 . . . . 176 LYS CA . 19563 1 486 . 1 1 177 177 LYS N N 15 126.131 0.15 . 1 . . . . 176 LYS N . 19563 1 487 . 1 1 178 178 TYR H H 1 8.490 0.03 . 1 . . . . 177 TYR H . 19563 1 488 . 1 1 178 178 TYR CA C 13 55.758 0.25 . 1 . . . . 177 TYR CA . 19563 1 489 . 1 1 178 178 TYR N N 15 115.865 0.15 . 1 . . . . 177 TYR N . 19563 1 490 . 1 1 179 179 LYS H H 1 8.254 0.03 . 1 . . . . 178 LYS H . 19563 1 491 . 1 1 179 179 LYS CA C 13 53.999 0.25 . 1 . . . . 178 LYS CA . 19563 1 492 . 1 1 179 179 LYS N N 15 116.990 0.15 . 1 . . . . 178 LYS N . 19563 1 493 . 1 1 180 180 PHE H H 1 9.218 0.03 . 1 . . . . 179 PHE H . 19563 1 494 . 1 1 180 180 PHE CA C 13 57.078 0.25 . 1 . . . . 179 PHE CA . 19563 1 495 . 1 1 180 180 PHE N N 15 123.740 0.15 . 1 . . . . 179 PHE N . 19563 1 496 . 1 1 181 181 GLU H H 1 9.367 0.03 . 1 . . . . 180 GLU H . 19563 1 497 . 1 1 181 181 GLU CA C 13 54.790 0.25 . 1 . . . . 180 GLU CA . 19563 1 498 . 1 1 181 181 GLU N N 15 123.178 0.15 . 1 . . . . 180 GLU N . 19563 1 499 . 1 1 182 182 VAL H H 1 8.552 0.03 . 1 . . . . 181 VAL H . 19563 1 500 . 1 1 182 182 VAL CA C 13 61.388 0.25 . 1 . . . . 181 VAL CA . 19563 1 501 . 1 1 182 182 VAL N N 15 123.178 0.15 . 1 . . . . 181 VAL N . 19563 1 502 . 1 1 183 183 TYR H H 1 9.296 0.03 . 1 . . . . 182 TYR H . 19563 1 503 . 1 1 183 183 TYR CA C 13 55.494 0.25 . 1 . . . . 182 TYR CA . 19563 1 504 . 1 1 183 183 TYR N N 15 123.178 0.15 . 1 . . . . 182 TYR N . 19563 1 505 . 1 1 184 184 GLU H H 1 9.332 0.03 . 1 . . . . 183 GLU H . 19563 1 506 . 1 1 184 184 GLU CA C 13 55.406 0.25 . 1 . . . . 183 GLU CA . 19563 1 507 . 1 1 184 184 GLU N N 15 119.943 0.15 . 1 . . . . 183 GLU N . 19563 1 508 . 1 1 185 185 LYS H H 1 8.920 0.03 . 1 . . . . 184 LYS H . 19563 1 509 . 1 1 185 185 LYS CA C 13 55.237 0.25 . 1 . . . . 184 LYS CA . 19563 1 510 . 1 1 185 185 LYS N N 15 126.272 0.15 . 1 . . . . 184 LYS N . 19563 1 511 . 1 1 186 186 ASN H H 1 8.814 0.03 . 1 . . . . 185 ASN H . 19563 1 512 . 1 1 186 186 ASN CA C 13 53.647 0.25 . 1 . . . . 185 ASN CA . 19563 1 513 . 1 1 186 186 ASN N N 15 122.193 0.15 . 1 . . . . 185 ASN N . 19563 1 514 . 1 1 187 187 ASP H H 1 7.745 0.03 . 1 . . . . 186 ASP H . 19563 1 515 . 1 1 187 187 ASP CA C 13 55.494 0.25 . 1 . . . . 186 ASP CA . 19563 1 516 . 1 1 187 187 ASP N N 15 126.272 0.15 . 1 . . . . 186 ASP N . 19563 1 stop_ save_