data_19564 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19564 _Entry.Title ; chemical shift assignments and 3Jcgn & 3Jcgc' scalar couplings for human dihdyrofolate reductase bound to THF ; _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. . . 19564 2 Gira Bhabha . . . . 19564 3 Lisa Tuttle . M. . . 19564 4 Gerard Kroon . J. . . 19564 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19564 coupling_constants 2 19564 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 275 19564 '15N chemical shifts' 170 19564 '1H chemical shifts' 461 19564 'coupling constants' 121 19564 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 . 19564 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19563 'DHFR bound to folate' 19564 BMRB 19565 'DHFR bound to NADP+ and THF' 19564 BMRB 19566 'DHFR bound to NADPH' 19564 BMRB 19567 'DHFR bound to NADP+ and folate' 19564 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19564 _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. . . 19564 1 2 'H. Jane' Dyson . . . . 19564 1 3 Peter Wright . E. . . 19564 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 19564 _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. . . 19564 2 2 H. Dyson . Jane . . 19564 2 3 Peter Wright . E. . . 19564 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19564 _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 . . . 19564 1 2 Tetrahydrofolate 2 $entity_THG B . no native no no . . . 19564 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 19564 _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 . 19564 1 2 1 VAL . 19564 1 3 2 GLY . 19564 1 4 3 SER . 19564 1 5 4 LEU . 19564 1 6 5 ASN . 19564 1 7 6 CYS . 19564 1 8 7 ILE . 19564 1 9 8 VAL . 19564 1 10 9 ALA . 19564 1 11 10 VAL . 19564 1 12 11 SER . 19564 1 13 12 GLN . 19564 1 14 13 ASN . 19564 1 15 14 MET . 19564 1 16 15 GLY . 19564 1 17 16 ILE . 19564 1 18 17 GLY . 19564 1 19 18 LYS . 19564 1 20 19 ASN . 19564 1 21 20 GLY . 19564 1 22 21 ASP . 19564 1 23 22 LEU . 19564 1 24 23 PRO . 19564 1 25 24 TRP . 19564 1 26 25 PRO . 19564 1 27 26 PRO . 19564 1 28 27 LEU . 19564 1 29 28 ARG . 19564 1 30 29 ASN . 19564 1 31 30 GLU . 19564 1 32 31 PHE . 19564 1 33 32 ARG . 19564 1 34 33 TYR . 19564 1 35 34 PHE . 19564 1 36 35 GLN . 19564 1 37 36 ARG . 19564 1 38 37 MET . 19564 1 39 38 THR . 19564 1 40 39 THR . 19564 1 41 40 THR . 19564 1 42 41 SER . 19564 1 43 42 SER . 19564 1 44 43 VAL . 19564 1 45 44 GLU . 19564 1 46 45 GLY . 19564 1 47 46 LYS . 19564 1 48 47 GLN . 19564 1 49 48 ASN . 19564 1 50 49 LEU . 19564 1 51 50 VAL . 19564 1 52 51 ILE . 19564 1 53 52 MET . 19564 1 54 53 GLY . 19564 1 55 54 LYS . 19564 1 56 55 LYS . 19564 1 57 56 THR . 19564 1 58 57 TRP . 19564 1 59 58 PHE . 19564 1 60 59 SER . 19564 1 61 60 ILE . 19564 1 62 61 PRO . 19564 1 63 62 GLU . 19564 1 64 63 LYS . 19564 1 65 64 ASN . 19564 1 66 65 ARG . 19564 1 67 66 PRO . 19564 1 68 67 LEU . 19564 1 69 68 LYS . 19564 1 70 69 GLY . 19564 1 71 70 ARG . 19564 1 72 71 ILE . 19564 1 73 72 ASN . 19564 1 74 73 LEU . 19564 1 75 74 VAL . 19564 1 76 75 LEU . 19564 1 77 76 SER . 19564 1 78 77 ARG . 19564 1 79 78 GLU . 19564 1 80 79 LEU . 19564 1 81 80 LYS . 19564 1 82 81 GLU . 19564 1 83 82 PRO . 19564 1 84 83 PRO . 19564 1 85 84 GLN . 19564 1 86 85 GLY . 19564 1 87 86 ALA . 19564 1 88 87 HIS . 19564 1 89 88 PHE . 19564 1 90 89 LEU . 19564 1 91 90 SER . 19564 1 92 91 ARG . 19564 1 93 92 SER . 19564 1 94 93 LEU . 19564 1 95 94 ASP . 19564 1 96 95 ASP . 19564 1 97 96 ALA . 19564 1 98 97 LEU . 19564 1 99 98 LYS . 19564 1 100 99 LEU . 19564 1 101 100 THR . 19564 1 102 101 GLU . 19564 1 103 102 GLN . 19564 1 104 103 PRO . 19564 1 105 104 GLU . 19564 1 106 105 LEU . 19564 1 107 106 ALA . 19564 1 108 107 ASN . 19564 1 109 108 LYS . 19564 1 110 109 VAL . 19564 1 111 110 ASP . 19564 1 112 111 MET . 19564 1 113 112 VAL . 19564 1 114 113 TRP . 19564 1 115 114 ILE . 19564 1 116 115 VAL . 19564 1 117 116 GLY . 19564 1 118 117 GLY . 19564 1 119 118 SER . 19564 1 120 119 SER . 19564 1 121 120 VAL . 19564 1 122 121 TYR . 19564 1 123 122 LYS . 19564 1 124 123 GLU . 19564 1 125 124 ALA . 19564 1 126 125 MET . 19564 1 127 126 ASN . 19564 1 128 127 HIS . 19564 1 129 128 PRO . 19564 1 130 129 GLY . 19564 1 131 130 HIS . 19564 1 132 131 LEU . 19564 1 133 132 LYS . 19564 1 134 133 LEU . 19564 1 135 134 PHE . 19564 1 136 135 VAL . 19564 1 137 136 THR . 19564 1 138 137 ARG . 19564 1 139 138 ILE . 19564 1 140 139 MET . 19564 1 141 140 GLN . 19564 1 142 141 ASP . 19564 1 143 142 PHE . 19564 1 144 143 GLU . 19564 1 145 144 SER . 19564 1 146 145 ASP . 19564 1 147 146 THR . 19564 1 148 147 PHE . 19564 1 149 148 PHE . 19564 1 150 149 PRO . 19564 1 151 150 GLU . 19564 1 152 151 ILE . 19564 1 153 152 ASP . 19564 1 154 153 LEU . 19564 1 155 154 GLU . 19564 1 156 155 LYS . 19564 1 157 156 TYR . 19564 1 158 157 LYS . 19564 1 159 158 LEU . 19564 1 160 159 LEU . 19564 1 161 160 PRO . 19564 1 162 161 GLU . 19564 1 163 162 TYR . 19564 1 164 163 PRO . 19564 1 165 164 GLY . 19564 1 166 165 VAL . 19564 1 167 166 LEU . 19564 1 168 167 SER . 19564 1 169 168 ASP . 19564 1 170 169 VAL . 19564 1 171 170 GLN . 19564 1 172 171 GLU . 19564 1 173 172 GLU . 19564 1 174 173 LYS . 19564 1 175 174 GLY . 19564 1 176 175 ILE . 19564 1 177 176 LYS . 19564 1 178 177 TYR . 19564 1 179 178 LYS . 19564 1 180 179 PHE . 19564 1 181 180 GLU . 19564 1 182 181 VAL . 19564 1 183 182 TYR . 19564 1 184 183 GLU . 19564 1 185 184 LYS . 19564 1 186 185 ASN . 19564 1 187 186 ASP . 19564 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 19564 1 . VAL 2 2 19564 1 . GLY 3 3 19564 1 . SER 4 4 19564 1 . LEU 5 5 19564 1 . ASN 6 6 19564 1 . CYS 7 7 19564 1 . ILE 8 8 19564 1 . VAL 9 9 19564 1 . ALA 10 10 19564 1 . VAL 11 11 19564 1 . SER 12 12 19564 1 . GLN 13 13 19564 1 . ASN 14 14 19564 1 . MET 15 15 19564 1 . GLY 16 16 19564 1 . ILE 17 17 19564 1 . GLY 18 18 19564 1 . LYS 19 19 19564 1 . ASN 20 20 19564 1 . GLY 21 21 19564 1 . ASP 22 22 19564 1 . LEU 23 23 19564 1 . PRO 24 24 19564 1 . TRP 25 25 19564 1 . PRO 26 26 19564 1 . PRO 27 27 19564 1 . LEU 28 28 19564 1 . ARG 29 29 19564 1 . ASN 30 30 19564 1 . GLU 31 31 19564 1 . PHE 32 32 19564 1 . ARG 33 33 19564 1 . TYR 34 34 19564 1 . PHE 35 35 19564 1 . GLN 36 36 19564 1 . ARG 37 37 19564 1 . MET 38 38 19564 1 . THR 39 39 19564 1 . THR 40 40 19564 1 . THR 41 41 19564 1 . SER 42 42 19564 1 . SER 43 43 19564 1 . VAL 44 44 19564 1 . GLU 45 45 19564 1 . GLY 46 46 19564 1 . LYS 47 47 19564 1 . GLN 48 48 19564 1 . ASN 49 49 19564 1 . LEU 50 50 19564 1 . VAL 51 51 19564 1 . ILE 52 52 19564 1 . MET 53 53 19564 1 . GLY 54 54 19564 1 . LYS 55 55 19564 1 . LYS 56 56 19564 1 . THR 57 57 19564 1 . TRP 58 58 19564 1 . PHE 59 59 19564 1 . SER 60 60 19564 1 . ILE 61 61 19564 1 . PRO 62 62 19564 1 . GLU 63 63 19564 1 . LYS 64 64 19564 1 . ASN 65 65 19564 1 . ARG 66 66 19564 1 . PRO 67 67 19564 1 . LEU 68 68 19564 1 . LYS 69 69 19564 1 . GLY 70 70 19564 1 . ARG 71 71 19564 1 . ILE 72 72 19564 1 . ASN 73 73 19564 1 . LEU 74 74 19564 1 . VAL 75 75 19564 1 . LEU 76 76 19564 1 . SER 77 77 19564 1 . ARG 78 78 19564 1 . GLU 79 79 19564 1 . LEU 80 80 19564 1 . LYS 81 81 19564 1 . GLU 82 82 19564 1 . PRO 83 83 19564 1 . PRO 84 84 19564 1 . GLN 85 85 19564 1 . GLY 86 86 19564 1 . ALA 87 87 19564 1 . HIS 88 88 19564 1 . PHE 89 89 19564 1 . LEU 90 90 19564 1 . SER 91 91 19564 1 . ARG 92 92 19564 1 . SER 93 93 19564 1 . LEU 94 94 19564 1 . ASP 95 95 19564 1 . ASP 96 96 19564 1 . ALA 97 97 19564 1 . LEU 98 98 19564 1 . LYS 99 99 19564 1 . LEU 100 100 19564 1 . THR 101 101 19564 1 . GLU 102 102 19564 1 . GLN 103 103 19564 1 . PRO 104 104 19564 1 . GLU 105 105 19564 1 . LEU 106 106 19564 1 . ALA 107 107 19564 1 . ASN 108 108 19564 1 . LYS 109 109 19564 1 . VAL 110 110 19564 1 . ASP 111 111 19564 1 . MET 112 112 19564 1 . VAL 113 113 19564 1 . TRP 114 114 19564 1 . ILE 115 115 19564 1 . VAL 116 116 19564 1 . GLY 117 117 19564 1 . GLY 118 118 19564 1 . SER 119 119 19564 1 . SER 120 120 19564 1 . VAL 121 121 19564 1 . TYR 122 122 19564 1 . LYS 123 123 19564 1 . GLU 124 124 19564 1 . ALA 125 125 19564 1 . MET 126 126 19564 1 . ASN 127 127 19564 1 . HIS 128 128 19564 1 . PRO 129 129 19564 1 . GLY 130 130 19564 1 . HIS 131 131 19564 1 . LEU 132 132 19564 1 . LYS 133 133 19564 1 . LEU 134 134 19564 1 . PHE 135 135 19564 1 . VAL 136 136 19564 1 . THR 137 137 19564 1 . ARG 138 138 19564 1 . ILE 139 139 19564 1 . MET 140 140 19564 1 . GLN 141 141 19564 1 . ASP 142 142 19564 1 . PHE 143 143 19564 1 . GLU 144 144 19564 1 . SER 145 145 19564 1 . ASP 146 146 19564 1 . THR 147 147 19564 1 . PHE 148 148 19564 1 . PHE 149 149 19564 1 . PRO 150 150 19564 1 . GLU 151 151 19564 1 . ILE 152 152 19564 1 . ASP 153 153 19564 1 . LEU 154 154 19564 1 . GLU 155 155 19564 1 . LYS 156 156 19564 1 . TYR 157 157 19564 1 . LYS 158 158 19564 1 . LEU 159 159 19564 1 . LEU 160 160 19564 1 . PRO 161 161 19564 1 . GLU 162 162 19564 1 . TYR 163 163 19564 1 . PRO 164 164 19564 1 . GLY 165 165 19564 1 . VAL 166 166 19564 1 . LEU 167 167 19564 1 . SER 168 168 19564 1 . ASP 169 169 19564 1 . VAL 170 170 19564 1 . GLN 171 171 19564 1 . GLU 172 172 19564 1 . GLU 173 173 19564 1 . LYS 174 174 19564 1 . GLY 175 175 19564 1 . ILE 176 176 19564 1 . LYS 177 177 19564 1 . TYR 178 178 19564 1 . LYS 179 179 19564 1 . PHE 180 180 19564 1 . GLU 181 181 19564 1 . VAL 182 182 19564 1 . TYR 183 183 19564 1 . GLU 184 184 19564 1 . LYS 185 185 19564 1 . ASN 186 186 19564 1 . ASP 187 187 19564 1 stop_ save_ save_entity_THG _Entity.Sf_category entity _Entity.Sf_framecode entity_THG _Entity.Entry_ID 19564 _Entity.ID 2 _Entity.BMRB_code THG _Entity.Name (6S)-5,6,7,8-TETRAHYDROFOLATE _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 445.429 _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 (6S)-5,6,7,8-TETRAHYDROFOLATE BMRB 19564 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (6S)-5,6,7,8-TETRAHYDROFOLATE BMRB 19564 2 THG 'Three letter code' 19564 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 THG $chem_comp_THG 19564 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 THG C 19564 2 2 1 THG C1' 19564 2 3 1 THG C11 19564 2 4 1 THG C2 19564 2 5 1 THG C2' 19564 2 6 1 THG C3' 19564 2 7 1 THG C4 19564 2 8 1 THG C4' 19564 2 9 1 THG C4A 19564 2 10 1 THG C5' 19564 2 11 1 THG C6 19564 2 12 1 THG C6' 19564 2 13 1 THG C7 19564 2 14 1 THG C8A 19564 2 15 1 THG C9 19564 2 16 1 THG CA 19564 2 17 1 THG CB 19564 2 18 1 THG CD 19564 2 19 1 THG CG 19564 2 20 1 THG H10 19564 2 21 1 THG HC2 19564 2 22 1 THG HC3 19564 2 23 1 THG HC5 19564 2 24 1 THG HC6 19564 2 25 1 THG HC61 19564 2 26 1 THG HC71 19564 2 27 1 THG HC72 19564 2 28 1 THG HC91 19564 2 29 1 THG HC92 19564 2 30 1 THG HCA 19564 2 31 1 THG HCB1 19564 2 32 1 THG HCB2 19564 2 33 1 THG HCG1 19564 2 34 1 THG HCG2 19564 2 35 1 THG HE2 19564 2 36 1 THG HN 19564 2 37 1 THG HN21 19564 2 38 1 THG HN22 19564 2 39 1 THG HN3 19564 2 40 1 THG HN5 19564 2 41 1 THG HN8 19564 2 42 1 THG HX2 19564 2 43 1 THG N 19564 2 44 1 THG N1 19564 2 45 1 THG N10 19564 2 46 1 THG N2 19564 2 47 1 THG N3 19564 2 48 1 THG N5 19564 2 49 1 THG N8 19564 2 50 1 THG O11 19564 2 51 1 THG O4 19564 2 52 1 THG OE1 19564 2 53 1 THG OE2 19564 2 54 1 THG OX1 19564 2 55 1 THG OX2 19564 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 19564 _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 . . . . . . . . . . . . . 19564 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 19564 _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 . . . 19564 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_THG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THG _Chem_comp.Entry_ID 19564 _Chem_comp.ID THG _Chem_comp.Provenance PDB _Chem_comp.Name (6S)-5,6,7,8-TETRAHYDROFOLATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code THG _Chem_comp.PDB_code THG _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 THG _Chem_comp.Number_atoms_all 55 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/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 H23 N7 O6' _Chem_comp.Formula_weight 445.429 _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 1KZI _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/C19H23N7O6/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/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1 ; InChI InChI 1.03 19564 THG MSTNYGQPCMXVAQ-RYUDHWBXSA-N InChIKey InChI 1.03 19564 THG NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 19564 THG NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1 SMILES CACTVS 3.341 19564 THG O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O SMILES ACDLabs 10.04 19564 THG c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N SMILES 'OpenEye OEToolkits' 1.5.0 19564 THG c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19564 THG 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-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19564 THG 'N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19564 THG 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 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 102.170 . 2.683 . 3.643 . 1.763 1.442 5.858 1 . 19564 THG C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 102.659 . 1.881 . 2.596 . 2.510 0.304 5.844 2 . 19564 THG N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 103.145 . 2.399 . 1.470 . 1.980 -0.865 5.558 3 . 19564 THG C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 103.160 . 3.739 . 1.342 . 0.680 -0.979 5.263 4 . 19564 THG C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 102.722 . 4.583 . 2.356 . -0.124 0.151 5.261 5 . 19564 THG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 102.140 . 4.076 . 3.535 . 0.446 1.392 5.566 6 . 19564 THG N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 103.638 . 4.262 . 0.135 . 0.133 -2.215 4.956 7 . 19564 THG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 103.595 . 5.726 . -0.104 . -1.325 -2.384 5.010 8 . 19564 THG C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . 103.725 . 6.536 . 1.200 . -1.977 -1.186 4.303 9 . 19564 THG N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 102.832 . 5.993 . 2.236 . -1.498 0.043 4.955 10 . 19564 THG C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 105.110 . 6.430 . 1.794 . -1.577 -1.177 2.826 11 . 19564 THG N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 104.997 . 6.984 . 3.167 . -2.174 -0.014 2.165 12 . 19564 THG C4' C4' C4' C4' . C . . N 0 . . . 1 yes no . . . . 105.503 . 6.226 . 4.256 . -1.950 0.207 0.811 13 . 19564 THG C3' C3' C3' C3' . C . . N 0 . . . 1 yes no . . . . 105.439 . 6.775 . 5.561 . -2.518 1.313 0.185 14 . 19564 THG C2' C2' C2' C2' . C . . N 0 . . . 1 yes no . . . . 106.072 . 6.111 . 6.619 . -2.298 1.535 -1.154 15 . 19564 THG C1' C1' C1' C1' . C . . N 0 . . . 1 yes no . . . . 106.757 . 4.898 . 6.360 . -1.503 0.648 -1.887 16 . 19564 THG C6' C6' C6' C6' . C . . N 0 . . . 1 yes no . . . . 106.706 . 4.295 . 5.086 . -0.934 -0.460 -1.255 17 . 19564 THG C5' C5' C5' C5' . C . . N 0 . . . 1 yes no . . . . 106.079 . 4.954 . 4.032 . -1.153 -0.674 0.086 18 . 19564 THG C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 107.551 . 4.228 . 7.396 . -1.266 0.883 -3.324 19 . 19564 THG N N N N . N . . N 0 . . . 1 no no . . . . 107.561 . 4.813 . 8.643 . -0.500 0.027 -4.029 20 . 19564 THG CA CA CA CA . C . . S 0 . . . 1 no no . . . . 108.386 . 4.232 . 9.718 . -0.264 0.261 -5.456 21 . 19564 THG C C C C . C . . N 0 . . . 1 no no . . . . 107.865 . 4.647 . 11.077 . -1.334 -0.429 -6.261 22 . 19564 THG OX2 OX2 OX2 OX2 . O . . N 0 . . . 1 no no . . . . 107.028 . 5.555 . 11.147 . -1.908 -1.549 -5.794 23 . 19564 THG OX1 OX1 OX1 OX1 . O . . N 0 . . . 1 no no . . . . 108.344 . 4.077 . 12.063 . -1.676 0.024 -7.327 24 . 19564 THG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 109.864 . 4.644 . 9.534 . 1.106 -0.297 -5.844 25 . 19564 THG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 110.045 . 6.175 . 9.577 . 2.192 0.404 -5.027 26 . 19564 THG CD CD CD CD . C . . N 0 . . . 1 no no . . . . 111.506 . 6.558 . 9.439 . 3.542 -0.145 -5.410 27 . 19564 THG OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 112.056 . 6.426 . 8.335 . 3.626 -1.009 -6.250 28 . 19564 THG OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 112.071 . 6.990 . 10.457 . 4.651 0.324 -4.817 29 . 19564 THG O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 108.218 . 3.203 . 7.169 . -1.762 1.848 -3.872 30 . 19564 THG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 101.633 . 4.748 . 4.452 . -0.233 2.407 5.572 31 . 19564 THG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 102.596 . 0.507 . 2.806 . 3.848 0.378 6.140 32 . 19564 THG HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 101.830 . 2.245 . 4.499 . 2.180 2.291 6.072 33 . 19564 THG HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 103.157 . 3.795 . -0.633 . 0.705 -2.959 4.711 34 . 19564 THG HC71 HC71 HC71 1HC7 . H . . N 0 . . . 0 no no . . . . 102.677 . 6.015 . -0.667 . -1.653 -2.420 6.048 35 . 19564 THG HC72 HC72 HC72 2HC7 . H . . N 0 . . . 0 no no . . . . 104.366 . 6.035 . -0.848 . -1.607 -3.307 4.503 36 . 19564 THG HC6 HC6 HC6 HC6 . H . . N 0 . . . 1 no no . . . . 103.479 . 7.589 . 0.927 . -3.061 -1.251 4.390 37 . 19564 THG HN5 HN5 HN5 HN5 . H . . N 0 . . . 1 no no . . . . 103.095 . 6.385 . 3.141 . -2.113 0.762 5.170 38 . 19564 THG HC91 HC91 HC91 1HC9 . H . . N 0 . . . 0 no no . . . . 105.901 . 6.918 . 1.178 . -0.491 -1.124 2.744 39 . 19564 THG HC92 HC92 HC92 2HC9 . H . . N 0 . . . 0 no no . . . . 105.534 . 5.400 . 1.760 . -1.933 -2.089 2.348 40 . 19564 THG H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 104.020 . 7.212 . 3.351 . -2.725 0.601 2.673 41 . 19564 THG HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 104.898 . 7.717 . 5.753 . -3.132 1.997 0.751 42 . 19564 THG HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 106.032 . 6.535 . 7.636 . -2.739 2.393 -1.640 43 . 19564 THG HC61 HC61 HC61 1HC6 . H . . N 0 . . . 0 no no . . . . 107.158 . 3.304 . 4.913 . -0.320 -1.147 -1.819 44 . 19564 THG HC5 HC5 HC5 HC5 . H . . N 0 . . . 1 no no . . . . 106.039 . 4.477 . 3.038 . -0.714 -1.531 0.574 45 . 19564 THG HN HN HN HN . H . . N 0 . . . 1 no no . . . . 106.981 . 5.643 . 8.765 . -0.104 -0.742 -3.592 46 . 19564 THG HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 108.323 . 3.120 . 9.659 . -0.291 1.331 -5.659 47 . 19564 THG HX2 HX2 HX2 HX2 . H . . N 0 . . . 1 no no . . . . 106.701 . 5.816 . 12.000 . -2.595 -1.993 -6.311 48 . 19564 THG HCB1 HCB1 HCB1 1HCB . H . . N 0 . . . 0 no no . . . . 110.292 . 4.212 . 8.599 . 1.133 -1.367 -5.642 49 . 19564 THG HCB2 HCB2 HCB2 2HCB . H . . N 0 . . . 0 no no . . . . 110.521 . 4.137 . 10.279 . 1.281 -0.123 -6.906 50 . 19564 THG HCG1 HCG1 HCG1 1HCG . H . . N 0 . . . 0 no no . . . . 109.590 . 6.616 . 10.495 . 2.165 1.474 -5.230 51 . 19564 THG HCG2 HCG2 HCG2 2HCG . H . . N 0 . . . 0 no no . . . . 109.414 . 6.684 . 8.812 . 2.017 0.230 -3.965 52 . 19564 THG HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 112.986 . 7.230 . 10.371 . 5.517 -0.028 -5.062 53 . 19564 THG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 101.640 . 0.234 . 3.036 . 4.390 -0.425 6.138 54 . 19564 THG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 102.951 . -0.075 . 2.047 . 4.252 1.235 6.349 55 . 19564 THG 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 N3 C2 yes N 1 . 19564 THG 2 . SING N3 C4 yes N 2 . 19564 THG 3 . SING N3 HN3 no N 3 . 19564 THG 4 . DOUB C2 N1 yes N 4 . 19564 THG 5 . SING C2 N2 no N 5 . 19564 THG 6 . SING N1 C8A yes N 6 . 19564 THG 7 . DOUB C8A C4A yes N 7 . 19564 THG 8 . SING C8A N8 no N 8 . 19564 THG 9 . SING C4A C4 yes N 9 . 19564 THG 10 . SING C4A N5 no N 10 . 19564 THG 11 . DOUB C4 O4 no N 11 . 19564 THG 12 . SING N8 C7 no N 12 . 19564 THG 13 . SING N8 HN8 no N 13 . 19564 THG 14 . SING C7 C6 no N 14 . 19564 THG 15 . SING C7 HC71 no N 15 . 19564 THG 16 . SING C7 HC72 no N 16 . 19564 THG 17 . SING C6 N5 no N 17 . 19564 THG 18 . SING C6 C9 no N 18 . 19564 THG 19 . SING C6 HC6 no N 19 . 19564 THG 20 . SING N5 HN5 no N 20 . 19564 THG 21 . SING C9 N10 no N 21 . 19564 THG 22 . SING C9 HC91 no N 22 . 19564 THG 23 . SING C9 HC92 no N 23 . 19564 THG 24 . SING N10 C4' no N 24 . 19564 THG 25 . SING N10 H10 no N 25 . 19564 THG 26 . DOUB C4' C3' yes N 26 . 19564 THG 27 . SING C4' C5' yes N 27 . 19564 THG 28 . SING C3' C2' yes N 28 . 19564 THG 29 . SING C3' HC3 no N 29 . 19564 THG 30 . DOUB C2' C1' yes N 30 . 19564 THG 31 . SING C2' HC2 no N 31 . 19564 THG 32 . SING C1' C6' yes N 32 . 19564 THG 33 . SING C1' C11 no N 33 . 19564 THG 34 . DOUB C6' C5' yes N 34 . 19564 THG 35 . SING C6' HC61 no N 35 . 19564 THG 36 . SING C5' HC5 no N 36 . 19564 THG 37 . SING C11 N no N 37 . 19564 THG 38 . DOUB C11 O11 no N 38 . 19564 THG 39 . SING N CA no N 39 . 19564 THG 40 . SING N HN no N 40 . 19564 THG 41 . SING CA C no N 41 . 19564 THG 42 . SING CA CB no N 42 . 19564 THG 43 . SING CA HCA no N 43 . 19564 THG 44 . SING C OX2 no N 44 . 19564 THG 45 . DOUB C OX1 no N 45 . 19564 THG 46 . SING OX2 HX2 no N 46 . 19564 THG 47 . SING CB CG no N 47 . 19564 THG 48 . SING CB HCB1 no N 48 . 19564 THG 49 . SING CB HCB2 no N 49 . 19564 THG 50 . SING CG CD no N 50 . 19564 THG 51 . SING CG HCG1 no N 51 . 19564 THG 52 . SING CG HCG2 no N 52 . 19564 THG 53 . DOUB CD OE1 no N 53 . 19564 THG 54 . SING CD OE2 no N 54 . 19564 THG 55 . SING OE2 HE2 no N 55 . 19564 THG 56 . SING N2 HN21 no N 56 . 19564 THG 57 . SING N2 HN22 no N 57 . 19564 THG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19564 _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 . . . . 19564 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19564 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19564 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 19564 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19564 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19564 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19564 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19564 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 19564 _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 19564 1 pH 6.5 . pH 19564 1 pressure 1 . atm 19564 1 temperature 298 . K 19564 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19564 _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' . . 19564 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19564 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 19564 _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 19564 _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 19564 _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 . . . 19564 1 2 spectrometer_2 Bruker DRX . 600 . . . 19564 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 19564 _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 . . . . . . . . . . . . . . . . . . . . . 19564 1 2 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19564 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19564 1 4 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19564 1 5 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19564 1 6 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19564 1 7 '3D 1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19564 1 8 '3D HCCH-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19564 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 19564 _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 19564 _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 . . . . . 19564 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19564 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19564 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 19564 _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' . . . 19564 1 2 '3D HNCA' . . . 19564 1 3 '3D HNCO' . . . 19564 1 6 '3D 1H-13C NOESY' . . . 19564 1 7 '3D 1H-15N TOCSY' . . . 19564 1 8 '3D HCCH-COSY' . . . 19564 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 HE1 H 1 2.070 0.03 . 1 . . . . 0 MET HE . 19564 1 2 . 1 1 1 1 MET HE2 H 1 2.070 0.03 . 1 . . . . 0 MET HE . 19564 1 3 . 1 1 1 1 MET HE3 H 1 2.070 0.03 . 1 . . . . 0 MET HE . 19564 1 4 . 1 1 1 1 MET CA C 13 55.230 0.25 . 1 . . . . 0 MET CA . 19564 1 5 . 1 1 1 1 MET CE C 13 16.840 0.25 . 1 . . . . 0 MET CE . 19564 1 6 . 1 1 2 2 VAL H H 1 8.569 0.03 . 1 . . . . 1 VAL H . 19564 1 7 . 1 1 2 2 VAL HG11 H 1 0.988 0.03 . 2 . . . . 1 VAL HG1 . 19564 1 8 . 1 1 2 2 VAL HG12 H 1 0.988 0.03 . 2 . . . . 1 VAL HG1 . 19564 1 9 . 1 1 2 2 VAL HG13 H 1 0.988 0.03 . 2 . . . . 1 VAL HG1 . 19564 1 10 . 1 1 2 2 VAL HG21 H 1 0.939 0.03 . 2 . . . . 1 VAL HG2 . 19564 1 11 . 1 1 2 2 VAL HG22 H 1 0.939 0.03 . 2 . . . . 1 VAL HG2 . 19564 1 12 . 1 1 2 2 VAL HG23 H 1 0.939 0.03 . 2 . . . . 1 VAL HG2 . 19564 1 13 . 1 1 2 2 VAL CA C 13 62.268 0.25 . 1 . . . . 1 VAL CA . 19564 1 14 . 1 1 2 2 VAL CG1 C 13 21.556 0.25 . 1 . . . . 1 VAL CG1 . 19564 1 15 . 1 1 2 2 VAL CG2 C 13 20.467 0.25 . 1 . . . . 1 VAL CG2 . 19564 1 16 . 1 1 2 2 VAL N N 15 122.334 0.15 . 1 . . . . 1 VAL N . 19564 1 17 . 1 1 3 3 GLY H H 1 8.762 0.03 . 1 . . . . 2 GLY H . 19564 1 18 . 1 1 3 3 GLY CA C 13 45.554 0.25 . 1 . . . . 2 GLY CA . 19564 1 19 . 1 1 3 3 GLY N N 15 112.630 0.15 . 1 . . . . 2 GLY N . 19564 1 20 . 1 1 4 4 SER H H 1 7.675 0.03 . 1 . . . . 3 SER H . 19564 1 21 . 1 1 4 4 SER CA C 13 57.781 0.25 . 1 . . . . 3 SER CA . 19564 1 22 . 1 1 4 4 SER N N 15 112.771 0.15 . 1 . . . . 3 SER N . 19564 1 23 . 1 1 5 5 LEU H H 1 8.376 0.03 . 1 . . . . 4 LEU H . 19564 1 24 . 1 1 5 5 LEU HD11 H 1 0.766 0.03 . 2 . . . . 4 LEU HD1 . 19564 1 25 . 1 1 5 5 LEU HD12 H 1 0.766 0.03 . 2 . . . . 4 LEU HD1 . 19564 1 26 . 1 1 5 5 LEU HD13 H 1 0.766 0.03 . 2 . . . . 4 LEU HD1 . 19564 1 27 . 1 1 5 5 LEU HD21 H 1 0.731 0.03 . 2 . . . . 4 LEU HD2 . 19564 1 28 . 1 1 5 5 LEU HD22 H 1 0.731 0.03 . 2 . . . . 4 LEU HD2 . 19564 1 29 . 1 1 5 5 LEU HD23 H 1 0.731 0.03 . 2 . . . . 4 LEU HD2 . 19564 1 30 . 1 1 5 5 LEU CA C 13 54.450 0.25 . 1 . . . . 4 LEU CA . 19564 1 31 . 1 1 5 5 LEU CD1 C 13 24.795 0.25 . 1 . . . . 4 LEU CD1 . 19564 1 32 . 1 1 5 5 LEU CD2 C 13 24.917 0.25 . 1 . . . . 4 LEU CD2 . 19564 1 33 . 1 1 5 5 LEU N N 15 123.600 0.15 . 1 . . . . 4 LEU N . 19564 1 34 . 1 1 6 6 ASN H H 1 7.833 0.03 . 1 . . . . 5 ASN H . 19564 1 35 . 1 1 6 6 ASN CA C 13 51.624 0.25 . 1 . . . . 5 ASN CA . 19564 1 36 . 1 1 6 6 ASN N N 15 120.646 0.15 . 1 . . . . 5 ASN N . 19564 1 37 . 1 1 7 7 CYS H H 1 9.463 0.03 . 1 . . . . 6 CYS H . 19564 1 38 . 1 1 7 7 CYS CA C 13 57.518 0.25 . 1 . . . . 6 CYS CA . 19564 1 39 . 1 1 7 7 CYS N N 15 119.240 0.15 . 1 . . . . 6 CYS N . 19564 1 40 . 1 1 8 8 ILE H H 1 9.183 0.03 . 1 . . . . 7 ILE H . 19564 1 41 . 1 1 8 8 ILE HG21 H 1 1.222 0.03 . 1 . . . . 7 ILE HG2 . 19564 1 42 . 1 1 8 8 ILE HG22 H 1 1.222 0.03 . 1 . . . . 7 ILE HG2 . 19564 1 43 . 1 1 8 8 ILE HG23 H 1 1.222 0.03 . 1 . . . . 7 ILE HG2 . 19564 1 44 . 1 1 8 8 ILE HD11 H 1 0.510 0.03 . 1 . . . . 7 ILE HD . 19564 1 45 . 1 1 8 8 ILE HD12 H 1 0.510 0.03 . 1 . . . . 7 ILE HD . 19564 1 46 . 1 1 8 8 ILE HD13 H 1 0.510 0.03 . 1 . . . . 7 ILE HD . 19564 1 47 . 1 1 8 8 ILE CA C 13 59.717 0.25 . 1 . . . . 7 ILE CA . 19564 1 48 . 1 1 8 8 ILE CG2 C 13 17.342 0.25 . 1 . . . . 7 ILE CG2 . 19564 1 49 . 1 1 8 8 ILE CD1 C 13 13.815 0.25 . 1 . . . . 7 ILE CD . 19564 1 50 . 1 1 8 8 ILE N N 15 122.756 0.15 . 1 . . . . 7 ILE N . 19564 1 51 . 1 1 9 9 VAL H H 1 9.095 0.03 . 1 . . . . 8 VAL H . 19564 1 52 . 1 1 9 9 VAL HG11 H 1 -0.062 0.03 . 2 . . . . 8 VAL HG1 . 19564 1 53 . 1 1 9 9 VAL HG12 H 1 -0.062 0.03 . 2 . . . . 8 VAL HG1 . 19564 1 54 . 1 1 9 9 VAL HG13 H 1 -0.062 0.03 . 2 . . . . 8 VAL HG1 . 19564 1 55 . 1 1 9 9 VAL HG21 H 1 0.536 0.03 . 2 . . . . 8 VAL HG2 . 19564 1 56 . 1 1 9 9 VAL HG22 H 1 0.536 0.03 . 2 . . . . 8 VAL HG2 . 19564 1 57 . 1 1 9 9 VAL HG23 H 1 0.536 0.03 . 2 . . . . 8 VAL HG2 . 19564 1 58 . 1 1 9 9 VAL CG1 C 13 17.922 0.25 . 1 . . . . 8 VAL CG1 . 19564 1 59 . 1 1 9 9 VAL CG2 C 13 21.114 0.25 . 1 . . . . 8 VAL CG2 . 19564 1 60 . 1 1 9 9 VAL N N 15 127.256 0.15 . 1 . . . . 8 VAL N . 19564 1 61 . 1 1 10 10 ALA H H 1 7.500 0.03 . 1 . . . . 9 ALA H . 19564 1 62 . 1 1 10 10 ALA HB1 H 1 1.194 0.03 . 1 . . . . 9 ALA HB . 19564 1 63 . 1 1 10 10 ALA HB2 H 1 1.194 0.03 . 1 . . . . 9 ALA HB . 19564 1 64 . 1 1 10 10 ALA HB3 H 1 1.194 0.03 . 1 . . . . 9 ALA HB . 19564 1 65 . 1 1 10 10 ALA CA C 13 51.096 0.25 . 1 . . . . 9 ALA CA . 19564 1 66 . 1 1 10 10 ALA CB C 13 21.600 0.25 . 1 . . . . 9 ALA CB . 19564 1 67 . 1 1 10 10 ALA N N 15 128.381 0.15 . 1 . . . . 9 ALA N . 19564 1 68 . 1 1 11 11 VAL H H 1 8.771 0.03 . 1 . . . . 10 VAL H . 19564 1 69 . 1 1 11 11 VAL HG11 H 1 0.642 0.03 . 2 . . . . 10 VAL HG1 . 19564 1 70 . 1 1 11 11 VAL HG12 H 1 0.642 0.03 . 2 . . . . 10 VAL HG1 . 19564 1 71 . 1 1 11 11 VAL HG13 H 1 0.642 0.03 . 2 . . . . 10 VAL HG1 . 19564 1 72 . 1 1 11 11 VAL HG21 H 1 0.833 0.03 . 2 . . . . 10 VAL HG2 . 19564 1 73 . 1 1 11 11 VAL HG22 H 1 0.833 0.03 . 2 . . . . 10 VAL HG2 . 19564 1 74 . 1 1 11 11 VAL HG23 H 1 0.833 0.03 . 2 . . . . 10 VAL HG2 . 19564 1 75 . 1 1 11 11 VAL CA C 13 57.781 0.25 . 1 . . . . 10 VAL CA . 19564 1 76 . 1 1 11 11 VAL CG1 C 13 22.030 0.25 . 1 . . . . 10 VAL CG1 . 19564 1 77 . 1 1 11 11 VAL CG2 C 13 20.789 0.25 . 1 . . . . 10 VAL CG2 . 19564 1 78 . 1 1 11 11 VAL N N 15 114.318 0.15 . 1 . . . . 10 VAL N . 19564 1 79 . 1 1 12 12 SER H H 1 9.007 0.03 . 1 . . . . 11 SER H . 19564 1 80 . 1 1 12 12 SER CA C 13 58.573 0.25 . 1 . . . . 11 SER CA . 19564 1 81 . 1 1 12 12 SER N N 15 116.005 0.15 . 1 . . . . 11 SER N . 19564 1 82 . 1 1 13 13 GLN H H 1 8.201 0.03 . 1 . . . . 12 GLN H . 19564 1 83 . 1 1 13 13 GLN CA C 13 59.717 0.25 . 1 . . . . 12 GLN CA . 19564 1 84 . 1 1 13 13 GLN N N 15 123.178 0.15 . 1 . . . . 12 GLN N . 19564 1 85 . 1 1 14 14 ASN H H 1 9.156 0.03 . 1 . . . . 13 ASN H . 19564 1 86 . 1 1 14 14 ASN CA C 13 52.886 0.25 . 1 . . . . 13 ASN CA . 19564 1 87 . 1 1 14 14 ASN N N 15 112.349 0.15 . 1 . . . . 13 ASN N . 19564 1 88 . 1 1 15 15 MET H H 1 8.227 0.03 . 1 . . . . 14 MET H . 19564 1 89 . 1 1 15 15 MET HE1 H 1 2.209 0.03 . 1 . . . . 14 MET HE . 19564 1 90 . 1 1 15 15 MET HE2 H 1 2.209 0.03 . 1 . . . . 14 MET HE . 19564 1 91 . 1 1 15 15 MET HE3 H 1 2.209 0.03 . 1 . . . . 14 MET HE . 19564 1 92 . 1 1 15 15 MET CA C 13 55.758 0.25 . 1 . . . . 14 MET CA . 19564 1 93 . 1 1 15 15 MET CE C 13 18.555 0.25 . 1 . . . . 14 MET CE . 19564 1 94 . 1 1 15 15 MET N N 15 110.943 0.15 . 1 . . . . 14 MET N . 19564 1 95 . 1 1 16 16 GLY H H 1 8.289 0.03 . 1 . . . . 15 GLY H . 19564 1 96 . 1 1 16 16 GLY CA C 13 45.842 0.25 . 1 . . . . 15 GLY CA . 19564 1 97 . 1 1 16 16 GLY N N 15 108.130 0.15 . 1 . . . . 15 GLY N . 19564 1 98 . 1 1 17 17 ILE H H 1 8.438 0.03 . 1 . . . . 16 ILE H . 19564 1 99 . 1 1 17 17 ILE HG21 H 1 1.321 0.03 . 1 . . . . 16 ILE HG2 . 19564 1 100 . 1 1 17 17 ILE HG22 H 1 1.321 0.03 . 1 . . . . 16 ILE HG2 . 19564 1 101 . 1 1 17 17 ILE HG23 H 1 1.321 0.03 . 1 . . . . 16 ILE HG2 . 19564 1 102 . 1 1 17 17 ILE HD11 H 1 1.187 0.03 . 1 . . . . 16 ILE HD . 19564 1 103 . 1 1 17 17 ILE HD12 H 1 1.187 0.03 . 1 . . . . 16 ILE HD . 19564 1 104 . 1 1 17 17 ILE HD13 H 1 1.187 0.03 . 1 . . . . 16 ILE HD . 19564 1 105 . 1 1 17 17 ILE CA C 13 60.903 0.25 . 1 . . . . 16 ILE CA . 19564 1 106 . 1 1 17 17 ILE CG2 C 13 19.939 0.25 . 1 . . . . 16 ILE CG2 . 19564 1 107 . 1 1 17 17 ILE CD1 C 13 13.466 0.25 . 1 . . . . 16 ILE CD . 19564 1 108 . 1 1 17 17 ILE N N 15 109.958 0.15 . 1 . . . . 16 ILE N . 19564 1 109 . 1 1 18 18 GLY H H 1 7.167 0.03 . 1 . . . . 17 GLY H . 19564 1 110 . 1 1 18 18 GLY CA C 13 45.378 0.25 . 1 . . . . 17 GLY CA . 19564 1 111 . 1 1 18 18 GLY N N 15 107.286 0.15 . 1 . . . . 17 GLY N . 19564 1 112 . 1 1 19 19 LYS H H 1 9.007 0.03 . 1 . . . . 18 LYS H . 19564 1 113 . 1 1 19 19 LYS CA C 13 55.934 0.25 . 1 . . . . 18 LYS CA . 19564 1 114 . 1 1 19 19 LYS N N 15 123.037 0.15 . 1 . . . . 18 LYS N . 19564 1 115 . 1 1 20 20 ASN H H 1 10.725 0.03 . 1 . . . . 19 ASN H . 19564 1 116 . 1 1 20 20 ASN CA C 13 54.527 0.25 . 1 . . . . 19 ASN CA . 19564 1 117 . 1 1 20 20 ASN N N 15 130.069 0.15 . 1 . . . . 19 ASN N . 19564 1 118 . 1 1 21 21 GLY H H 1 9.384 0.03 . 1 . . . . 20 GLY H . 19564 1 119 . 1 1 21 21 GLY CA C 13 45.438 0.25 . 1 . . . . 20 GLY CA . 19564 1 120 . 1 1 21 21 GLY N N 15 105.598 0.15 . 1 . . . . 20 GLY N . 19564 1 121 . 1 1 22 22 ASP H H 1 7.684 0.03 . 1 . . . . 21 ASP H . 19564 1 122 . 1 1 22 22 ASP CA C 13 51.711 0.25 . 1 . . . . 21 ASP CA . 19564 1 123 . 1 1 22 22 ASP N N 15 121.068 0.15 . 1 . . . . 21 ASP N . 19564 1 124 . 1 1 23 23 LEU H H 1 8.998 0.03 . 1 . . . . 22 LEU H . 19564 1 125 . 1 1 23 23 LEU HD21 H 1 0.881 0.03 . 2 . . . . 22 LEU HD2 . 19564 1 126 . 1 1 23 23 LEU HD22 H 1 0.881 0.03 . 2 . . . . 22 LEU HD2 . 19564 1 127 . 1 1 23 23 LEU HD23 H 1 0.881 0.03 . 2 . . . . 22 LEU HD2 . 19564 1 128 . 1 1 23 23 LEU CA C 13 53.295 0.25 . 1 . . . . 22 LEU CA . 19564 1 129 . 1 1 23 23 LEU CD2 C 13 23.117 0.25 . 1 . . . . 22 LEU CD2 . 19564 1 130 . 1 1 23 23 LEU N N 15 122.193 0.15 . 1 . . . . 22 LEU N . 19564 1 131 . 1 1 28 28 LEU H H 1 8.578 0.03 . 1 . . . . 27 LEU H . 19564 1 132 . 1 1 28 28 LEU HD11 H 1 0.086 0.03 . 2 . . . . 27 LEU HD1 . 19564 1 133 . 1 1 28 28 LEU HD12 H 1 0.086 0.03 . 2 . . . . 27 LEU HD1 . 19564 1 134 . 1 1 28 28 LEU HD13 H 1 0.086 0.03 . 2 . . . . 27 LEU HD1 . 19564 1 135 . 1 1 28 28 LEU HD21 H 1 0.632 0.03 . 2 . . . . 27 LEU HD2 . 19564 1 136 . 1 1 28 28 LEU HD22 H 1 0.632 0.03 . 2 . . . . 27 LEU HD2 . 19564 1 137 . 1 1 28 28 LEU HD23 H 1 0.632 0.03 . 2 . . . . 27 LEU HD2 . 19564 1 138 . 1 1 28 28 LEU CA C 13 52.591 0.25 . 1 . . . . 27 LEU CA . 19564 1 139 . 1 1 28 28 LEU CD1 C 13 25.572 0.25 . 1 . . . . 27 LEU CD1 . 19564 1 140 . 1 1 28 28 LEU CD2 C 13 23.375 0.25 . 1 . . . . 27 LEU CD2 . 19564 1 141 . 1 1 28 28 LEU N N 15 128.241 0.15 . 1 . . . . 27 LEU N . 19564 1 142 . 1 1 29 29 ARG H H 1 8.727 0.03 . 1 . . . . 28 ARG H . 19564 1 143 . 1 1 29 29 ARG CA C 13 60.114 0.25 . 1 . . . . 28 ARG CA . 19564 1 144 . 1 1 29 29 ARG N N 15 124.725 0.15 . 1 . . . . 28 ARG N . 19564 1 145 . 1 1 30 30 ASN H H 1 11.233 0.03 . 1 . . . . 29 ASN H . 19564 1 146 . 1 1 30 30 ASN CA C 13 55.765 0.25 . 1 . . . . 29 ASN CA . 19564 1 147 . 1 1 30 30 ASN N N 15 121.068 0.15 . 1 . . . . 29 ASN N . 19564 1 148 . 1 1 31 31 GLU H H 1 7.561 0.03 . 1 . . . . 30 GLU H . 19564 1 149 . 1 1 31 31 GLU CA C 13 61.828 0.25 . 1 . . . . 30 GLU CA . 19564 1 150 . 1 1 31 31 GLU N N 15 130.491 0.15 . 1 . . . . 30 GLU N . 19564 1 151 . 1 1 32 32 PHE H H 1 8.183 0.03 . 1 . . . . 31 PHE H . 19564 1 152 . 1 1 32 32 PHE CA C 13 58.925 0.25 . 1 . . . . 31 PHE CA . 19564 1 153 . 1 1 32 32 PHE N N 15 117.552 0.15 . 1 . . . . 31 PHE N . 19564 1 154 . 1 1 33 33 ARG H H 1 8.131 0.03 . 1 . . . . 32 ARG H . 19564 1 155 . 1 1 33 33 ARG CA C 13 59.277 0.25 . 1 . . . . 32 ARG CA . 19564 1 156 . 1 1 33 33 ARG N N 15 118.678 0.15 . 1 . . . . 32 ARG N . 19564 1 157 . 1 1 34 34 TYR H H 1 7.780 0.03 . 1 . . . . 33 TYR H . 19564 1 158 . 1 1 34 34 TYR CA C 13 61.828 0.25 . 1 . . . . 33 TYR CA . 19564 1 159 . 1 1 34 34 TYR N N 15 124.162 0.15 . 1 . . . . 33 TYR N . 19564 1 160 . 1 1 35 35 PHE H H 1 8.219 0.03 . 1 . . . . 34 PHE H . 19564 1 161 . 1 1 35 35 PHE CA C 13 61.916 0.25 . 1 . . . . 34 PHE CA . 19564 1 162 . 1 1 35 35 PHE N N 15 121.490 0.15 . 1 . . . . 34 PHE N . 19564 1 163 . 1 1 36 36 GLN H H 1 8.946 0.03 . 1 . . . . 35 GLN H . 19564 1 164 . 1 1 36 36 GLN N N 15 122.615 0.15 . 1 . . . . 35 GLN N . 19564 1 165 . 1 1 37 37 ARG H H 1 8.648 0.03 . 1 . . . . 36 ARG H . 19564 1 166 . 1 1 37 37 ARG CA C 13 60.157 0.25 . 1 . . . . 36 ARG CA . 19564 1 167 . 1 1 37 37 ARG N N 15 123.319 0.15 . 1 . . . . 36 ARG N . 19564 1 168 . 1 1 38 38 MET H H 1 8.464 0.03 . 1 . . . . 37 MET H . 19564 1 169 . 1 1 38 38 MET HE1 H 1 1.850 0.03 . 1 . . . . 37 MET HE . 19564 1 170 . 1 1 38 38 MET HE2 H 1 1.850 0.03 . 1 . . . . 37 MET HE . 19564 1 171 . 1 1 38 38 MET HE3 H 1 1.850 0.03 . 1 . . . . 37 MET HE . 19564 1 172 . 1 1 38 38 MET CA C 13 56.022 0.25 . 1 . . . . 37 MET CA . 19564 1 173 . 1 1 38 38 MET CE C 13 17.443 0.25 . 1 . . . . 37 MET CE . 19564 1 174 . 1 1 38 38 MET N N 15 118.115 0.15 . 1 . . . . 37 MET N . 19564 1 175 . 1 1 39 39 THR H H 1 6.948 0.03 . 1 . . . . 38 THR H . 19564 1 176 . 1 1 39 39 THR HG21 H 1 -0.250 0.03 . 1 . . . . 38 THR HG2 . 19564 1 177 . 1 1 39 39 THR HG22 H 1 -0.250 0.03 . 1 . . . . 38 THR HG2 . 19564 1 178 . 1 1 39 39 THR HG23 H 1 -0.250 0.03 . 1 . . . . 38 THR HG2 . 19564 1 179 . 1 1 39 39 THR CA C 13 63.149 0.25 . 1 . . . . 38 THR CA . 19564 1 180 . 1 1 39 39 THR CG2 C 13 20.345 0.25 . 1 . . . . 38 THR CG2 . 19564 1 181 . 1 1 39 39 THR N N 15 102.645 0.15 . 1 . . . . 38 THR N . 19564 1 182 . 1 1 40 40 THR H H 1 7.517 0.03 . 1 . . . . 39 THR H . 19564 1 183 . 1 1 40 40 THR HG21 H 1 1.197 0.03 . 1 . . . . 39 THR HG2 . 19564 1 184 . 1 1 40 40 THR HG22 H 1 1.197 0.03 . 1 . . . . 39 THR HG2 . 19564 1 185 . 1 1 40 40 THR HG23 H 1 1.197 0.03 . 1 . . . . 39 THR HG2 . 19564 1 186 . 1 1 40 40 THR CA C 13 65.127 0.25 . 1 . . . . 39 THR CA . 19564 1 187 . 1 1 40 40 THR CG2 C 13 21.801 0.25 . 1 . . . . 39 THR CG2 . 19564 1 188 . 1 1 40 40 THR N N 15 115.302 0.15 . 1 . . . . 39 THR N . 19564 1 189 . 1 1 41 41 THR H H 1 7.211 0.03 . 1 . . . . 40 THR H . 19564 1 190 . 1 1 41 41 THR HG21 H 1 1.186 0.03 . 1 . . . . 40 THR HG2 . 19564 1 191 . 1 1 41 41 THR HG22 H 1 1.186 0.03 . 1 . . . . 40 THR HG2 . 19564 1 192 . 1 1 41 41 THR HG23 H 1 1.186 0.03 . 1 . . . . 40 THR HG2 . 19564 1 193 . 1 1 41 41 THR CA C 13 65.988 0.25 . 1 . . . . 40 THR CA . 19564 1 194 . 1 1 41 41 THR CG2 C 13 20.737 0.25 . 1 . . . . 40 THR CG2 . 19564 1 195 . 1 1 41 41 THR N N 15 117.412 0.15 . 1 . . . . 40 THR N . 19564 1 196 . 1 1 42 42 SER H H 1 8.736 0.03 . 1 . . . . 41 SER H . 19564 1 197 . 1 1 42 42 SER CA C 13 56.711 0.25 . 1 . . . . 41 SER CA . 19564 1 198 . 1 1 42 42 SER N N 15 126.694 0.15 . 1 . . . . 41 SER N . 19564 1 199 . 1 1 43 43 SER H H 1 9.717 0.03 . 1 . . . . 42 SER H . 19564 1 200 . 1 1 43 43 SER CA C 13 59.456 0.25 . 1 . . . . 42 SER CA . 19564 1 201 . 1 1 43 43 SER N N 15 121.350 0.15 . 1 . . . . 42 SER N . 19564 1 202 . 1 1 44 44 VAL H H 1 7.701 0.03 . 1 . . . . 43 VAL H . 19564 1 203 . 1 1 44 44 VAL HG11 H 1 0.917 0.03 . 2 . . . . 43 VAL HG1 . 19564 1 204 . 1 1 44 44 VAL HG12 H 1 0.917 0.03 . 2 . . . . 43 VAL HG1 . 19564 1 205 . 1 1 44 44 VAL HG13 H 1 0.917 0.03 . 2 . . . . 43 VAL HG1 . 19564 1 206 . 1 1 44 44 VAL HG21 H 1 0.888 0.03 . 2 . . . . 43 VAL HG2 . 19564 1 207 . 1 1 44 44 VAL HG22 H 1 0.888 0.03 . 2 . . . . 43 VAL HG2 . 19564 1 208 . 1 1 44 44 VAL HG23 H 1 0.888 0.03 . 2 . . . . 43 VAL HG2 . 19564 1 209 . 1 1 44 44 VAL CA C 13 61.124 0.25 . 1 . . . . 43 VAL CA . 19564 1 210 . 1 1 44 44 VAL CG1 C 13 21.147 0.25 . 1 . . . . 43 VAL CG1 . 19564 1 211 . 1 1 44 44 VAL CG2 C 13 20.502 0.25 . 1 . . . . 43 VAL CG2 . 19564 1 212 . 1 1 44 44 VAL N N 15 121.631 0.15 . 1 . . . . 43 VAL N . 19564 1 213 . 1 1 45 45 GLU H H 1 8.744 0.03 . 1 . . . . 44 GLU H . 19564 1 214 . 1 1 45 45 GLU CA C 13 57.957 0.25 . 1 . . . . 44 GLU CA . 19564 1 215 . 1 1 45 45 GLU N N 15 128.663 0.15 . 1 . . . . 44 GLU N . 19564 1 216 . 1 1 46 46 GLY H H 1 8.911 0.03 . 1 . . . . 45 GLY H . 19564 1 217 . 1 1 46 46 GLY CA C 13 45.272 0.25 . 1 . . . . 45 GLY CA . 19564 1 218 . 1 1 46 46 GLY N N 15 112.771 0.15 . 1 . . . . 45 GLY N . 19564 1 219 . 1 1 47 47 LYS H H 1 7.579 0.03 . 1 . . . . 46 LYS H . 19564 1 220 . 1 1 47 47 LYS CA C 13 55.582 0.25 . 1 . . . . 46 LYS CA . 19564 1 221 . 1 1 47 47 LYS N N 15 118.115 0.15 . 1 . . . . 46 LYS N . 19564 1 222 . 1 1 48 48 GLN H H 1 8.464 0.03 . 1 . . . . 47 GLN H . 19564 1 223 . 1 1 48 48 GLN CA C 13 54.154 0.25 . 1 . . . . 47 GLN CA . 19564 1 224 . 1 1 48 48 GLN N N 15 117.974 0.15 . 1 . . . . 47 GLN N . 19564 1 225 . 1 1 49 49 ASN H H 1 9.998 0.03 . 1 . . . . 48 ASN H . 19564 1 226 . 1 1 49 49 ASN CA C 13 51.622 0.25 . 1 . . . . 48 ASN CA . 19564 1 227 . 1 1 49 49 ASN N N 15 120.506 0.15 . 1 . . . . 48 ASN N . 19564 1 228 . 1 1 50 50 LEU H H 1 9.025 0.03 . 1 . . . . 49 LEU H . 19564 1 229 . 1 1 50 50 LEU HD11 H 1 0.833 0.03 . 2 . . . . 49 LEU HD1 . 19564 1 230 . 1 1 50 50 LEU HD12 H 1 0.833 0.03 . 2 . . . . 49 LEU HD1 . 19564 1 231 . 1 1 50 50 LEU HD13 H 1 0.833 0.03 . 2 . . . . 49 LEU HD1 . 19564 1 232 . 1 1 50 50 LEU HD21 H 1 0.749 0.03 . 2 . . . . 49 LEU HD2 . 19564 1 233 . 1 1 50 50 LEU HD22 H 1 0.749 0.03 . 2 . . . . 49 LEU HD2 . 19564 1 234 . 1 1 50 50 LEU HD23 H 1 0.749 0.03 . 2 . . . . 49 LEU HD2 . 19564 1 235 . 1 1 50 50 LEU CA C 13 53.440 0.25 . 1 . . . . 49 LEU CA . 19564 1 236 . 1 1 50 50 LEU CD1 C 13 25.168 0.25 . 1 . . . . 49 LEU CD1 . 19564 1 237 . 1 1 50 50 LEU CD2 C 13 26.984 0.25 . 1 . . . . 49 LEU CD2 . 19564 1 238 . 1 1 50 50 LEU N N 15 123.740 0.15 . 1 . . . . 49 LEU N . 19564 1 239 . 1 1 51 51 VAL H H 1 9.621 0.03 . 1 . . . . 50 VAL H . 19564 1 240 . 1 1 51 51 VAL HG11 H 1 0.933 0.03 . 2 . . . . 50 VAL HG1 . 19564 1 241 . 1 1 51 51 VAL HG12 H 1 0.933 0.03 . 2 . . . . 50 VAL HG1 . 19564 1 242 . 1 1 51 51 VAL HG13 H 1 0.933 0.03 . 2 . . . . 50 VAL HG1 . 19564 1 243 . 1 1 51 51 VAL HG21 H 1 0.955 0.03 . 2 . . . . 50 VAL HG2 . 19564 1 244 . 1 1 51 51 VAL HG22 H 1 0.955 0.03 . 2 . . . . 50 VAL HG2 . 19564 1 245 . 1 1 51 51 VAL HG23 H 1 0.955 0.03 . 2 . . . . 50 VAL HG2 . 19564 1 246 . 1 1 51 51 VAL CA C 13 59.699 0.25 . 1 . . . . 50 VAL CA . 19564 1 247 . 1 1 51 51 VAL CG1 C 13 22.998 0.25 . 1 . . . . 50 VAL CG1 . 19564 1 248 . 1 1 51 51 VAL CG2 C 13 21.535 0.25 . 1 . . . . 50 VAL CG2 . 19564 1 249 . 1 1 51 51 VAL N N 15 123.459 0.15 . 1 . . . . 50 VAL N . 19564 1 250 . 1 1 52 52 ILE H H 1 9.139 0.03 . 1 . . . . 51 ILE H . 19564 1 251 . 1 1 52 52 ILE HG21 H 1 0.734 0.03 . 1 . . . . 51 ILE HG2 . 19564 1 252 . 1 1 52 52 ILE HG22 H 1 0.734 0.03 . 1 . . . . 51 ILE HG2 . 19564 1 253 . 1 1 52 52 ILE HG23 H 1 0.734 0.03 . 1 . . . . 51 ILE HG2 . 19564 1 254 . 1 1 52 52 ILE HD11 H 1 0.611 0.03 . 1 . . . . 51 ILE HD . 19564 1 255 . 1 1 52 52 ILE HD12 H 1 0.611 0.03 . 1 . . . . 51 ILE HD . 19564 1 256 . 1 1 52 52 ILE HD13 H 1 0.611 0.03 . 1 . . . . 51 ILE HD . 19564 1 257 . 1 1 52 52 ILE CA C 13 60.734 0.25 . 1 . . . . 51 ILE CA . 19564 1 258 . 1 1 52 52 ILE CG2 C 13 17.079 0.25 . 1 . . . . 51 ILE CG2 . 19564 1 259 . 1 1 52 52 ILE CD1 C 13 14.193 0.25 . 1 . . . . 51 ILE CD . 19564 1 260 . 1 1 52 52 ILE N N 15 125.147 0.15 . 1 . . . . 51 ILE N . 19564 1 261 . 1 1 53 53 MET H H 1 8.832 0.03 . 1 . . . . 52 MET H . 19564 1 262 . 1 1 53 53 MET HE1 H 1 2.027 0.03 . 1 . . . . 52 MET HE . 19564 1 263 . 1 1 53 53 MET HE2 H 1 2.027 0.03 . 1 . . . . 52 MET HE . 19564 1 264 . 1 1 53 53 MET HE3 H 1 2.027 0.03 . 1 . . . . 52 MET HE . 19564 1 265 . 1 1 53 53 MET CA C 13 52.425 0.25 . 1 . . . . 52 MET CA . 19564 1 266 . 1 1 53 53 MET CE C 13 17.697 0.25 . 1 . . . . 52 MET CE . 19564 1 267 . 1 1 53 53 MET N N 15 124.444 0.15 . 1 . . . . 52 MET N . 19564 1 268 . 1 1 54 54 GLY H H 1 9.270 0.03 . 1 . . . . 53 GLY H . 19564 1 269 . 1 1 54 54 GLY CA C 13 44.498 0.25 . 1 . . . . 53 GLY CA . 19564 1 270 . 1 1 54 54 GLY N N 15 107.427 0.15 . 1 . . . . 53 GLY N . 19564 1 271 . 1 1 55 55 LYS H H 1 8.385 0.03 . 1 . . . . 54 LYS H . 19564 1 272 . 1 1 55 55 LYS CA C 13 60.637 0.25 . 1 . . . . 54 LYS CA . 19564 1 273 . 1 1 55 55 LYS N N 15 120.225 0.15 . 1 . . . . 54 LYS N . 19564 1 274 . 1 1 56 56 LYS H H 1 9.139 0.03 . 1 . . . . 55 LYS H . 19564 1 275 . 1 1 56 56 LYS CA C 13 60.421 0.25 . 1 . . . . 55 LYS CA . 19564 1 276 . 1 1 56 56 LYS N N 15 117.974 0.15 . 1 . . . . 55 LYS N . 19564 1 277 . 1 1 57 57 THR H H 1 8.026 0.03 . 1 . . . . 56 THR H . 19564 1 278 . 1 1 57 57 THR HG21 H 1 1.309 0.03 . 1 . . . . 56 THR HG2 . 19564 1 279 . 1 1 57 57 THR HG22 H 1 1.309 0.03 . 1 . . . . 56 THR HG2 . 19564 1 280 . 1 1 57 57 THR HG23 H 1 1.309 0.03 . 1 . . . . 56 THR HG2 . 19564 1 281 . 1 1 57 57 THR CA C 13 67.645 0.25 . 1 . . . . 56 THR CA . 19564 1 282 . 1 1 57 57 THR CG2 C 13 20.916 0.25 . 1 . . . . 56 THR CG2 . 19564 1 283 . 1 1 57 57 THR N N 15 118.678 0.15 . 1 . . . . 56 THR N . 19564 1 284 . 1 1 58 58 TRP H H 1 8.113 0.03 . 1 . . . . 57 TRP H . 19564 1 285 . 1 1 58 58 TRP CA C 13 61.124 0.25 . 1 . . . . 57 TRP CA . 19564 1 286 . 1 1 58 58 TRP N N 15 124.022 0.15 . 1 . . . . 57 TRP N . 19564 1 287 . 1 1 59 59 PHE H H 1 7.658 0.03 . 1 . . . . 58 PHE H . 19564 1 288 . 1 1 59 59 PHE CA C 13 61.418 0.25 . 1 . . . . 58 PHE CA . 19564 1 289 . 1 1 59 59 PHE N N 15 110.661 0.15 . 1 . . . . 58 PHE N . 19564 1 290 . 1 1 60 60 SER H H 1 7.912 0.03 . 1 . . . . 59 SER H . 19564 1 291 . 1 1 60 60 SER CA C 13 59.627 0.25 . 1 . . . . 59 SER CA . 19564 1 292 . 1 1 60 60 SER N N 15 116.849 0.15 . 1 . . . . 59 SER N . 19564 1 293 . 1 1 61 61 ILE H H 1 7.342 0.03 . 1 . . . . 60 ILE H . 19564 1 294 . 1 1 61 61 ILE HG21 H 1 0.493 0.03 . 1 . . . . 60 ILE HG2 . 19564 1 295 . 1 1 61 61 ILE HG22 H 1 0.493 0.03 . 1 . . . . 60 ILE HG2 . 19564 1 296 . 1 1 61 61 ILE HG23 H 1 0.493 0.03 . 1 . . . . 60 ILE HG2 . 19564 1 297 . 1 1 61 61 ILE HD11 H 1 0.312 0.03 . 1 . . . . 60 ILE HD . 19564 1 298 . 1 1 61 61 ILE HD12 H 1 0.312 0.03 . 1 . . . . 60 ILE HD . 19564 1 299 . 1 1 61 61 ILE HD13 H 1 0.312 0.03 . 1 . . . . 60 ILE HD . 19564 1 300 . 1 1 61 61 ILE CA C 13 59.717 0.25 . 1 . . . . 60 ILE CA . 19564 1 301 . 1 1 61 61 ILE CG2 C 13 16.640 0.25 . 1 . . . . 60 ILE CG2 . 19564 1 302 . 1 1 61 61 ILE CD1 C 13 13.129 0.25 . 1 . . . . 60 ILE CD . 19564 1 303 . 1 1 61 61 ILE N N 15 129.647 0.15 . 1 . . . . 60 ILE N . 19564 1 304 . 1 1 62 62 PRO CA C 13 63.499 0.25 . 1 . . . . 61 PRO CA . 19564 1 305 . 1 1 63 63 GLU H H 1 8.674 0.03 . 1 . . . . 62 GLU H . 19564 1 306 . 1 1 63 63 GLU CA C 13 60.912 0.25 . 1 . . . . 62 GLU CA . 19564 1 307 . 1 1 63 63 GLU N N 15 124.865 0.15 . 1 . . . . 62 GLU N . 19564 1 308 . 1 1 64 64 LYS H H 1 8.350 0.03 . 1 . . . . 63 LYS H . 19564 1 309 . 1 1 64 64 LYS CA C 13 57.896 0.25 . 1 . . . . 63 LYS CA . 19564 1 310 . 1 1 64 64 LYS N N 15 115.162 0.15 . 1 . . . . 63 LYS N . 19564 1 311 . 1 1 65 65 ASN H H 1 8.183 0.03 . 1 . . . . 64 ASN H . 19564 1 312 . 1 1 65 65 ASN CA C 13 51.482 0.25 . 1 . . . . 64 ASN CA . 19564 1 313 . 1 1 65 65 ASN N N 15 117.552 0.15 . 1 . . . . 64 ASN N . 19564 1 314 . 1 1 66 66 ARG H H 1 7.132 0.03 . 1 . . . . 65 ARG H . 19564 1 315 . 1 1 66 66 ARG CA C 13 53.165 0.25 . 1 . . . . 65 ARG CA . 19564 1 316 . 1 1 66 66 ARG N N 15 116.990 0.15 . 1 . . . . 65 ARG N . 19564 1 317 . 1 1 67 67 PRO CA C 13 62.404 0.25 . 1 . . . . 66 PRO CA . 19564 1 318 . 1 1 68 68 LEU H H 1 9.296 0.03 . 1 . . . . 67 LEU H . 19564 1 319 . 1 1 68 68 LEU HD21 H 1 0.668 0.03 . 2 . . . . 67 LEU HD2 . 19564 1 320 . 1 1 68 68 LEU HD22 H 1 0.668 0.03 . 2 . . . . 67 LEU HD2 . 19564 1 321 . 1 1 68 68 LEU HD23 H 1 0.668 0.03 . 2 . . . . 67 LEU HD2 . 19564 1 322 . 1 1 68 68 LEU CA C 13 55.494 0.25 . 1 . . . . 67 LEU CA . 19564 1 323 . 1 1 68 68 LEU CD2 C 13 21.329 0.25 . 1 . . . . 67 LEU CD2 . 19564 1 324 . 1 1 68 68 LEU N N 15 120.365 0.15 . 1 . . . . 67 LEU N . 19564 1 325 . 1 1 69 69 LYS H H 1 8.814 0.03 . 1 . . . . 68 LYS H . 19564 1 326 . 1 1 69 69 LYS CA C 13 57.869 0.25 . 1 . . . . 68 LYS CA . 19564 1 327 . 1 1 69 69 LYS N N 15 127.538 0.15 . 1 . . . . 68 LYS N . 19564 1 328 . 1 1 70 70 GLY H H 1 7.517 0.03 . 1 . . . . 69 GLY H . 19564 1 329 . 1 1 70 70 GLY CA C 13 46.081 0.25 . 1 . . . . 69 GLY CA . 19564 1 330 . 1 1 70 70 GLY N N 15 118.256 0.15 . 1 . . . . 69 GLY N . 19564 1 331 . 1 1 71 71 ARG H H 1 7.526 0.03 . 1 . . . . 70 ARG H . 19564 1 332 . 1 1 71 71 ARG CA C 13 54.320 0.25 . 1 . . . . 70 ARG CA . 19564 1 333 . 1 1 71 71 ARG N N 15 118.256 0.15 . 1 . . . . 70 ARG N . 19564 1 334 . 1 1 72 72 ILE H H 1 9.121 0.03 . 1 . . . . 71 ILE H . 19564 1 335 . 1 1 72 72 ILE HG21 H 1 1.035 0.03 . 1 . . . . 71 ILE HG2 . 19564 1 336 . 1 1 72 72 ILE HG22 H 1 1.035 0.03 . 1 . . . . 71 ILE HG2 . 19564 1 337 . 1 1 72 72 ILE HG23 H 1 1.035 0.03 . 1 . . . . 71 ILE HG2 . 19564 1 338 . 1 1 72 72 ILE HD11 H 1 0.714 0.03 . 1 . . . . 71 ILE HD . 19564 1 339 . 1 1 72 72 ILE HD12 H 1 0.714 0.03 . 1 . . . . 71 ILE HD . 19564 1 340 . 1 1 72 72 ILE HD13 H 1 0.714 0.03 . 1 . . . . 71 ILE HD . 19564 1 341 . 1 1 72 72 ILE CA C 13 61.464 0.25 . 1 . . . . 71 ILE CA . 19564 1 342 . 1 1 72 72 ILE CG2 C 13 18.877 0.25 . 1 . . . . 71 ILE CG2 . 19564 1 343 . 1 1 72 72 ILE CD1 C 13 13.883 0.25 . 1 . . . . 71 ILE CD . 19564 1 344 . 1 1 72 72 ILE N N 15 124.444 0.15 . 1 . . . . 71 ILE N . 19564 1 345 . 1 1 73 73 ASN H H 1 12.848 0.03 . 1 . . . . 72 ASN H . 19564 1 346 . 1 1 73 73 ASN CA C 13 53.612 0.25 . 1 . . . . 72 ASN CA . 19564 1 347 . 1 1 73 73 ASN N N 15 131.315 0.15 . 1 . . . . 72 ASN N . 19564 1 348 . 1 1 74 74 LEU H H 1 9.402 0.03 . 1 . . . . 73 LEU H . 19564 1 349 . 1 1 74 74 LEU HD11 H 1 0.731 0.03 . 2 . . . . 73 LEU HD1 . 19564 1 350 . 1 1 74 74 LEU HD12 H 1 0.731 0.03 . 2 . . . . 73 LEU HD1 . 19564 1 351 . 1 1 74 74 LEU HD13 H 1 0.731 0.03 . 2 . . . . 73 LEU HD1 . 19564 1 352 . 1 1 74 74 LEU HD21 H 1 0.700 0.03 . 2 . . . . 73 LEU HD2 . 19564 1 353 . 1 1 74 74 LEU HD22 H 1 0.700 0.03 . 2 . . . . 73 LEU HD2 . 19564 1 354 . 1 1 74 74 LEU HD23 H 1 0.700 0.03 . 2 . . . . 73 LEU HD2 . 19564 1 355 . 1 1 74 74 LEU CA C 13 54.673 0.25 . 1 . . . . 73 LEU CA . 19564 1 356 . 1 1 74 74 LEU CD1 C 13 23.798 0.25 . 1 . . . . 73 LEU CD1 . 19564 1 357 . 1 1 74 74 LEU CD2 C 13 25.387 0.25 . 1 . . . . 73 LEU CD2 . 19564 1 358 . 1 1 74 74 LEU N N 15 129.647 0.15 . 1 . . . . 73 LEU N . 19564 1 359 . 1 1 75 75 VAL H H 1 8.289 0.03 . 1 . . . . 74 VAL H . 19564 1 360 . 1 1 75 75 VAL HG11 H 1 0.516 0.03 . 2 . . . . 74 VAL HG1 . 19564 1 361 . 1 1 75 75 VAL HG12 H 1 0.516 0.03 . 2 . . . . 74 VAL HG1 . 19564 1 362 . 1 1 75 75 VAL HG13 H 1 0.516 0.03 . 2 . . . . 74 VAL HG1 . 19564 1 363 . 1 1 75 75 VAL HG21 H 1 0.152 0.03 . 2 . . . . 74 VAL HG2 . 19564 1 364 . 1 1 75 75 VAL HG22 H 1 0.152 0.03 . 2 . . . . 74 VAL HG2 . 19564 1 365 . 1 1 75 75 VAL HG23 H 1 0.152 0.03 . 2 . . . . 74 VAL HG2 . 19564 1 366 . 1 1 75 75 VAL CA C 13 60.266 0.25 . 1 . . . . 74 VAL CA . 19564 1 367 . 1 1 75 75 VAL CG1 C 13 20.273 0.25 . 1 . . . . 74 VAL CG1 . 19564 1 368 . 1 1 75 75 VAL CG2 C 13 21.765 0.25 . 1 . . . . 74 VAL CG2 . 19564 1 369 . 1 1 75 75 VAL N N 15 126.412 0.15 . 1 . . . . 74 VAL N . 19564 1 370 . 1 1 76 76 LEU H H 1 8.955 0.03 . 1 . . . . 75 LEU H . 19564 1 371 . 1 1 76 76 LEU HD11 H 1 0.864 0.03 . 2 . . . . 75 LEU HD1 . 19564 1 372 . 1 1 76 76 LEU HD12 H 1 0.864 0.03 . 2 . . . . 75 LEU HD1 . 19564 1 373 . 1 1 76 76 LEU HD13 H 1 0.864 0.03 . 2 . . . . 75 LEU HD1 . 19564 1 374 . 1 1 76 76 LEU HD21 H 1 0.447 0.03 . 2 . . . . 75 LEU HD2 . 19564 1 375 . 1 1 76 76 LEU HD22 H 1 0.447 0.03 . 2 . . . . 75 LEU HD2 . 19564 1 376 . 1 1 76 76 LEU HD23 H 1 0.447 0.03 . 2 . . . . 75 LEU HD2 . 19564 1 377 . 1 1 76 76 LEU CA C 13 52.074 0.25 . 1 . . . . 75 LEU CA . 19564 1 378 . 1 1 76 76 LEU CD1 C 13 25.452 0.25 . 1 . . . . 75 LEU CD1 . 19564 1 379 . 1 1 76 76 LEU CD2 C 13 24.876 0.25 . 1 . . . . 75 LEU CD2 . 19564 1 380 . 1 1 76 76 LEU N N 15 127.959 0.15 . 1 . . . . 75 LEU N . 19564 1 381 . 1 1 77 77 SER H H 1 8.420 0.03 . 1 . . . . 76 SER H . 19564 1 382 . 1 1 77 77 SER CA C 13 58.309 0.25 . 1 . . . . 76 SER CA . 19564 1 383 . 1 1 77 77 SER N N 15 115.443 0.15 . 1 . . . . 76 SER N . 19564 1 384 . 1 1 78 78 ARG H H 1 9.849 0.03 . 1 . . . . 77 ARG H . 19564 1 385 . 1 1 78 78 ARG CA C 13 57.605 0.25 . 1 . . . . 77 ARG CA . 19564 1 386 . 1 1 78 78 ARG N N 15 127.819 0.15 . 1 . . . . 77 ARG N . 19564 1 387 . 1 1 79 79 GLU H H 1 8.385 0.03 . 1 . . . . 78 GLU H . 19564 1 388 . 1 1 79 79 GLU CA C 13 57.349 0.25 . 1 . . . . 78 GLU CA . 19564 1 389 . 1 1 79 79 GLU N N 15 118.256 0.15 . 1 . . . . 78 GLU N . 19564 1 390 . 1 1 80 80 LEU H H 1 7.351 0.03 . 1 . . . . 79 LEU H . 19564 1 391 . 1 1 80 80 LEU HD11 H 1 0.885 0.03 . 2 . . . . 79 LEU HD1 . 19564 1 392 . 1 1 80 80 LEU HD12 H 1 0.885 0.03 . 2 . . . . 79 LEU HD1 . 19564 1 393 . 1 1 80 80 LEU HD13 H 1 0.885 0.03 . 2 . . . . 79 LEU HD1 . 19564 1 394 . 1 1 80 80 LEU HD21 H 1 1.027 0.03 . 2 . . . . 79 LEU HD2 . 19564 1 395 . 1 1 80 80 LEU HD22 H 1 1.027 0.03 . 2 . . . . 79 LEU HD2 . 19564 1 396 . 1 1 80 80 LEU HD23 H 1 1.027 0.03 . 2 . . . . 79 LEU HD2 . 19564 1 397 . 1 1 80 80 LEU CA C 13 54.966 0.25 . 1 . . . . 79 LEU CA . 19564 1 398 . 1 1 80 80 LEU CD1 C 13 25.517 0.25 . 1 . . . . 79 LEU CD1 . 19564 1 399 . 1 1 80 80 LEU CD2 C 13 22.380 0.25 . 1 . . . . 79 LEU CD2 . 19564 1 400 . 1 1 80 80 LEU N N 15 118.256 0.15 . 1 . . . . 79 LEU N . 19564 1 401 . 1 1 81 81 LYS H H 1 8.753 0.03 . 1 . . . . 80 LYS H . 19564 1 402 . 1 1 81 81 LYS CA C 13 56.286 0.25 . 1 . . . . 80 LYS CA . 19564 1 403 . 1 1 81 81 LYS N N 15 118.256 0.15 . 1 . . . . 80 LYS N . 19564 1 404 . 1 1 82 82 GLU H H 1 7.491 0.03 . 1 . . . . 81 GLU H . 19564 1 405 . 1 1 82 82 GLU CA C 13 53.031 0.25 . 1 . . . . 81 GLU CA . 19564 1 406 . 1 1 82 82 GLU N N 15 116.709 0.15 . 1 . . . . 81 GLU N . 19564 1 407 . 1 1 84 84 PRO CA C 13 62.092 0.25 . 1 . . . . 83 PRO CA . 19564 1 408 . 1 1 85 85 GLN H H 1 8.490 0.03 . 1 . . . . 84 GLN H . 19564 1 409 . 1 1 85 85 GLN CA C 13 58.503 0.25 . 1 . . . . 84 GLN CA . 19564 1 410 . 1 1 85 85 GLN N N 15 121.631 0.15 . 1 . . . . 84 GLN N . 19564 1 411 . 1 1 86 86 GLY CA C 13 44.931 0.25 . 1 . . . . 85 GLY CA . 19564 1 412 . 1 1 87 87 ALA H H 1 7.921 0.03 . 1 . . . . 86 ALA H . 19564 1 413 . 1 1 87 87 ALA HB1 H 1 0.236 0.03 . 1 . . . . 86 ALA HB . 19564 1 414 . 1 1 87 87 ALA HB2 H 1 0.236 0.03 . 1 . . . . 86 ALA HB . 19564 1 415 . 1 1 87 87 ALA HB3 H 1 0.236 0.03 . 1 . . . . 86 ALA HB . 19564 1 416 . 1 1 87 87 ALA CA C 13 51.799 0.25 . 1 . . . . 86 ALA CA . 19564 1 417 . 1 1 87 87 ALA CB C 13 17.222 0.25 . 1 . . . . 86 ALA CB . 19564 1 418 . 1 1 87 87 ALA N N 15 122.897 0.15 . 1 . . . . 86 ALA N . 19564 1 419 . 1 1 88 88 HIS H H 1 7.675 0.03 . 1 . . . . 87 HIS H . 19564 1 420 . 1 1 88 88 HIS CA C 13 60.948 0.25 . 1 . . . . 87 HIS CA . 19564 1 421 . 1 1 88 88 HIS N N 15 117.974 0.15 . 1 . . . . 87 HIS N . 19564 1 422 . 1 1 89 89 PHE H H 1 7.675 0.03 . 1 . . . . 88 PHE H . 19564 1 423 . 1 1 89 89 PHE CA C 13 57.204 0.25 . 1 . . . . 88 PHE CA . 19564 1 424 . 1 1 89 89 PHE N N 15 111.646 0.15 . 1 . . . . 88 PHE N . 19564 1 425 . 1 1 90 90 LEU H H 1 8.832 0.03 . 1 . . . . 89 LEU H . 19564 1 426 . 1 1 90 90 LEU HD11 H 1 0.812 0.03 . 2 . . . . 89 LEU HD1 . 19564 1 427 . 1 1 90 90 LEU HD12 H 1 0.812 0.03 . 2 . . . . 89 LEU HD1 . 19564 1 428 . 1 1 90 90 LEU HD13 H 1 0.812 0.03 . 2 . . . . 89 LEU HD1 . 19564 1 429 . 1 1 90 90 LEU HD21 H 1 0.421 0.03 . 2 . . . . 89 LEU HD2 . 19564 1 430 . 1 1 90 90 LEU HD22 H 1 0.421 0.03 . 2 . . . . 89 LEU HD2 . 19564 1 431 . 1 1 90 90 LEU HD23 H 1 0.421 0.03 . 2 . . . . 89 LEU HD2 . 19564 1 432 . 1 1 90 90 LEU CA C 13 53.094 0.25 . 1 . . . . 89 LEU CA . 19564 1 433 . 1 1 90 90 LEU CD1 C 13 24.705 0.25 . 1 . . . . 89 LEU CD1 . 19564 1 434 . 1 1 90 90 LEU CD2 C 13 25.708 0.25 . 1 . . . . 89 LEU CD2 . 19564 1 435 . 1 1 90 90 LEU N N 15 123.740 0.15 . 1 . . . . 89 LEU N . 19564 1 436 . 1 1 91 91 SER H H 1 8.753 0.03 . 1 . . . . 90 SER H . 19564 1 437 . 1 1 91 91 SER CA C 13 57.869 0.25 . 1 . . . . 90 SER CA . 19564 1 438 . 1 1 91 91 SER N N 15 119.521 0.15 . 1 . . . . 90 SER N . 19564 1 439 . 1 1 92 92 ARG H H 1 9.016 0.03 . 1 . . . . 91 ARG H . 19564 1 440 . 1 1 92 92 ARG CA C 13 56.990 0.25 . 1 . . . . 91 ARG CA . 19564 1 441 . 1 1 92 92 ARG N N 15 120.365 0.15 . 1 . . . . 91 ARG N . 19564 1 442 . 1 1 93 93 SER H H 1 7.430 0.03 . 1 . . . . 92 SER H . 19564 1 443 . 1 1 93 93 SER CA C 13 56.462 0.25 . 1 . . . . 92 SER CA . 19564 1 444 . 1 1 93 93 SER N N 15 108.552 0.15 . 1 . . . . 92 SER N . 19564 1 445 . 1 1 94 94 LEU H H 1 9.726 0.03 . 1 . . . . 93 LEU H . 19564 1 446 . 1 1 94 94 LEU CA C 13 58.273 0.25 . 1 . . . . 93 LEU CA . 19564 1 447 . 1 1 94 94 LEU N N 15 125.006 0.15 . 1 . . . . 93 LEU N . 19564 1 448 . 1 1 95 95 ASP H H 1 8.709 0.03 . 1 . . . . 94 ASP H . 19564 1 449 . 1 1 95 95 ASP CA C 13 58.088 0.25 . 1 . . . . 94 ASP CA . 19564 1 450 . 1 1 95 95 ASP N N 15 117.552 0.15 . 1 . . . . 94 ASP N . 19564 1 451 . 1 1 96 96 ASP H H 1 7.868 0.03 . 1 . . . . 95 ASP H . 19564 1 452 . 1 1 96 96 ASP CA C 13 57.543 0.25 . 1 . . . . 95 ASP CA . 19564 1 453 . 1 1 96 96 ASP N N 15 119.240 0.15 . 1 . . . . 95 ASP N . 19564 1 454 . 1 1 97 97 ALA H H 1 8.192 0.03 . 1 . . . . 96 ALA H . 19564 1 455 . 1 1 97 97 ALA HB1 H 1 1.427 0.03 . 1 . . . . 96 ALA HB . 19564 1 456 . 1 1 97 97 ALA HB2 H 1 1.427 0.03 . 1 . . . . 96 ALA HB . 19564 1 457 . 1 1 97 97 ALA HB3 H 1 1.427 0.03 . 1 . . . . 96 ALA HB . 19564 1 458 . 1 1 97 97 ALA CA C 13 54.892 0.25 . 1 . . . . 96 ALA CA . 19564 1 459 . 1 1 97 97 ALA CB C 13 19.444 0.25 . 1 . . . . 96 ALA CB . 19564 1 460 . 1 1 97 97 ALA N N 15 125.287 0.15 . 1 . . . . 96 ALA N . 19564 1 461 . 1 1 98 98 LEU H H 1 8.280 0.03 . 1 . . . . 97 LEU H . 19564 1 462 . 1 1 98 98 LEU HD11 H 1 0.654 0.03 . 2 . . . . 97 LEU HD1 . 19564 1 463 . 1 1 98 98 LEU HD12 H 1 0.654 0.03 . 2 . . . . 97 LEU HD1 . 19564 1 464 . 1 1 98 98 LEU HD13 H 1 0.654 0.03 . 2 . . . . 97 LEU HD1 . 19564 1 465 . 1 1 98 98 LEU HD21 H 1 0.700 0.03 . 2 . . . . 97 LEU HD2 . 19564 1 466 . 1 1 98 98 LEU HD22 H 1 0.700 0.03 . 2 . . . . 97 LEU HD2 . 19564 1 467 . 1 1 98 98 LEU HD23 H 1 0.700 0.03 . 2 . . . . 97 LEU HD2 . 19564 1 468 . 1 1 98 98 LEU CA C 13 57.254 0.25 . 1 . . . . 97 LEU CA . 19564 1 469 . 1 1 98 98 LEU CD1 C 13 25.139 0.25 . 1 . . . . 97 LEU CD1 . 19564 1 470 . 1 1 98 98 LEU CD2 C 13 21.791 0.25 . 1 . . . . 97 LEU CD2 . 19564 1 471 . 1 1 98 98 LEU N N 15 114.458 0.15 . 1 . . . . 97 LEU N . 19564 1 472 . 1 1 99 99 LYS H H 1 7.982 0.03 . 1 . . . . 98 LYS H . 19564 1 473 . 1 1 99 99 LYS CA C 13 59.453 0.25 . 1 . . . . 98 LYS CA . 19564 1 474 . 1 1 99 99 LYS N N 15 122.334 0.15 . 1 . . . . 98 LYS N . 19564 1 475 . 1 1 100 100 LEU H H 1 7.780 0.03 . 1 . . . . 99 LEU H . 19564 1 476 . 1 1 100 100 LEU HD11 H 1 0.719 0.03 . 2 . . . . 99 LEU HD1 . 19564 1 477 . 1 1 100 100 LEU HD12 H 1 0.719 0.03 . 2 . . . . 99 LEU HD1 . 19564 1 478 . 1 1 100 100 LEU HD13 H 1 0.719 0.03 . 2 . . . . 99 LEU HD1 . 19564 1 479 . 1 1 100 100 LEU HD21 H 1 0.517 0.03 . 2 . . . . 99 LEU HD2 . 19564 1 480 . 1 1 100 100 LEU HD22 H 1 0.517 0.03 . 2 . . . . 99 LEU HD2 . 19564 1 481 . 1 1 100 100 LEU HD23 H 1 0.517 0.03 . 2 . . . . 99 LEU HD2 . 19564 1 482 . 1 1 100 100 LEU CA C 13 57.955 0.25 . 1 . . . . 99 LEU CA . 19564 1 483 . 1 1 100 100 LEU CD1 C 13 23.904 0.25 . 1 . . . . 99 LEU CD1 . 19564 1 484 . 1 1 100 100 LEU CD2 C 13 24.266 0.25 . 1 . . . . 99 LEU CD2 . 19564 1 485 . 1 1 100 100 LEU N N 15 122.053 0.15 . 1 . . . . 99 LEU N . 19564 1 486 . 1 1 101 101 THR H H 1 7.237 0.03 . 1 . . . . 100 THR H . 19564 1 487 . 1 1 101 101 THR HG21 H 1 1.160 0.03 . 1 . . . . 100 THR HG2 . 19564 1 488 . 1 1 101 101 THR HG22 H 1 1.160 0.03 . 1 . . . . 100 THR HG2 . 19564 1 489 . 1 1 101 101 THR HG23 H 1 1.160 0.03 . 1 . . . . 100 THR HG2 . 19564 1 490 . 1 1 101 101 THR CA C 13 64.643 0.25 . 1 . . . . 100 THR CA . 19564 1 491 . 1 1 101 101 THR CG2 C 13 21.532 0.25 . 1 . . . . 100 THR CG2 . 19564 1 492 . 1 1 101 101 THR N N 15 105.177 0.15 . 1 . . . . 100 THR N . 19564 1 493 . 1 1 102 102 GLU H H 1 7.325 0.03 . 1 . . . . 101 GLU H . 19564 1 494 . 1 1 102 102 GLU CA C 13 55.745 0.25 . 1 . . . . 101 GLU CA . 19564 1 495 . 1 1 102 102 GLU N N 15 116.709 0.15 . 1 . . . . 101 GLU N . 19564 1 496 . 1 1 103 103 GLN H H 1 7.693 0.03 . 1 . . . . 102 GLN H . 19564 1 497 . 1 1 103 103 GLN CA C 13 54.351 0.25 . 1 . . . . 102 GLN CA . 19564 1 498 . 1 1 103 103 GLN N N 15 121.209 0.15 . 1 . . . . 102 GLN N . 19564 1 499 . 1 1 104 104 PRO CA C 13 66.227 0.25 . 1 . . . . 103 PRO CA . 19564 1 500 . 1 1 105 105 GLU H H 1 9.270 0.03 . 1 . . . . 104 GLU H . 19564 1 501 . 1 1 105 105 GLU CA C 13 59.830 0.25 . 1 . . . . 104 GLU CA . 19564 1 502 . 1 1 105 105 GLU N N 15 115.865 0.15 . 1 . . . . 104 GLU N . 19564 1 503 . 1 1 106 106 LEU H H 1 7.509 0.03 . 1 . . . . 105 LEU H . 19564 1 504 . 1 1 106 106 LEU HD11 H 1 0.333 0.03 . 2 . . . . 105 LEU HD1 . 19564 1 505 . 1 1 106 106 LEU HD12 H 1 0.333 0.03 . 2 . . . . 105 LEU HD1 . 19564 1 506 . 1 1 106 106 LEU HD13 H 1 0.333 0.03 . 2 . . . . 105 LEU HD1 . 19564 1 507 . 1 1 106 106 LEU HD21 H 1 0.673 0.03 . 2 . . . . 105 LEU HD2 . 19564 1 508 . 1 1 106 106 LEU HD22 H 1 0.673 0.03 . 2 . . . . 105 LEU HD2 . 19564 1 509 . 1 1 106 106 LEU HD23 H 1 0.673 0.03 . 2 . . . . 105 LEU HD2 . 19564 1 510 . 1 1 106 106 LEU CA C 13 55.064 0.25 . 1 . . . . 105 LEU CA . 19564 1 511 . 1 1 106 106 LEU CD1 C 13 24.723 0.25 . 1 . . . . 105 LEU CD1 . 19564 1 512 . 1 1 106 106 LEU CD2 C 13 23.749 0.25 . 1 . . . . 105 LEU CD2 . 19564 1 513 . 1 1 106 106 LEU N N 15 116.427 0.15 . 1 . . . . 105 LEU N . 19564 1 514 . 1 1 107 107 ALA H H 1 8.464 0.03 . 1 . . . . 106 ALA H . 19564 1 515 . 1 1 107 107 ALA HB1 H 1 1.280 0.03 . 1 . . . . 106 ALA HB . 19564 1 516 . 1 1 107 107 ALA HB2 H 1 1.280 0.03 . 1 . . . . 106 ALA HB . 19564 1 517 . 1 1 107 107 ALA HB3 H 1 1.280 0.03 . 1 . . . . 106 ALA HB . 19564 1 518 . 1 1 107 107 ALA CA C 13 55.427 0.25 . 1 . . . . 106 ALA CA . 19564 1 519 . 1 1 107 107 ALA CB C 13 18.477 0.25 . 1 . . . . 106 ALA CB . 19564 1 520 . 1 1 107 107 ALA N N 15 124.022 0.15 . 1 . . . . 106 ALA N . 19564 1 521 . 1 1 108 108 ASN H H 1 8.499 0.03 . 1 . . . . 107 ASN H . 19564 1 522 . 1 1 108 108 ASN CA C 13 54.118 0.25 . 1 . . . . 107 ASN CA . 19564 1 523 . 1 1 108 108 ASN N N 15 112.911 0.15 . 1 . . . . 107 ASN N . 19564 1 524 . 1 1 109 109 LYS H H 1 7.964 0.03 . 1 . . . . 108 LYS H . 19564 1 525 . 1 1 109 109 LYS CA C 13 57.078 0.25 . 1 . . . . 108 LYS CA . 19564 1 526 . 1 1 109 109 LYS N N 15 117.552 0.15 . 1 . . . . 108 LYS N . 19564 1 527 . 1 1 110 110 VAL H H 1 7.579 0.03 . 1 . . . . 109 VAL H . 19564 1 528 . 1 1 110 110 VAL HG11 H 1 0.881 0.03 . 2 . . . . 109 VAL HG1 . 19564 1 529 . 1 1 110 110 VAL HG12 H 1 0.881 0.03 . 2 . . . . 109 VAL HG1 . 19564 1 530 . 1 1 110 110 VAL HG13 H 1 0.881 0.03 . 2 . . . . 109 VAL HG1 . 19564 1 531 . 1 1 110 110 VAL HG21 H 1 0.961 0.03 . 2 . . . . 109 VAL HG2 . 19564 1 532 . 1 1 110 110 VAL HG22 H 1 0.961 0.03 . 2 . . . . 109 VAL HG2 . 19564 1 533 . 1 1 110 110 VAL HG23 H 1 0.961 0.03 . 2 . . . . 109 VAL HG2 . 19564 1 534 . 1 1 110 110 VAL CA C 13 61.300 0.25 . 1 . . . . 109 VAL CA . 19564 1 535 . 1 1 110 110 VAL CG1 C 13 22.330 0.25 . 1 . . . . 109 VAL CG1 . 19564 1 536 . 1 1 110 110 VAL CG2 C 13 23.541 0.25 . 1 . . . . 109 VAL CG2 . 19564 1 537 . 1 1 110 110 VAL N N 15 118.115 0.15 . 1 . . . . 109 VAL N . 19564 1 538 . 1 1 111 111 ASP H H 1 8.622 0.03 . 1 . . . . 110 ASP H . 19564 1 539 . 1 1 111 111 ASP CA C 13 54.238 0.25 . 1 . . . . 110 ASP CA . 19564 1 540 . 1 1 111 111 ASP N N 15 125.991 0.15 . 1 . . . . 110 ASP N . 19564 1 541 . 1 1 112 112 MET H H 1 8.035 0.03 . 1 . . . . 111 MET H . 19564 1 542 . 1 1 112 112 MET HE1 H 1 2.133 0.03 . 1 . . . . 111 MET HE . 19564 1 543 . 1 1 112 112 MET HE2 H 1 2.133 0.03 . 1 . . . . 111 MET HE . 19564 1 544 . 1 1 112 112 MET HE3 H 1 2.133 0.03 . 1 . . . . 111 MET HE . 19564 1 545 . 1 1 112 112 MET CA C 13 55.318 0.25 . 1 . . . . 111 MET CA . 19564 1 546 . 1 1 112 112 MET CE C 13 16.728 0.25 . 1 . . . . 111 MET CE . 19564 1 547 . 1 1 112 112 MET N N 15 115.724 0.15 . 1 . . . . 111 MET N . 19564 1 548 . 1 1 113 113 VAL H H 1 8.394 0.03 . 1 . . . . 112 VAL H . 19564 1 549 . 1 1 113 113 VAL HG11 H 1 0.793 0.03 . 2 . . . . 112 VAL HG1 . 19564 1 550 . 1 1 113 113 VAL HG12 H 1 0.793 0.03 . 2 . . . . 112 VAL HG1 . 19564 1 551 . 1 1 113 113 VAL HG13 H 1 0.793 0.03 . 2 . . . . 112 VAL HG1 . 19564 1 552 . 1 1 113 113 VAL HG21 H 1 0.937 0.03 . 2 . . . . 112 VAL HG2 . 19564 1 553 . 1 1 113 113 VAL HG22 H 1 0.937 0.03 . 2 . . . . 112 VAL HG2 . 19564 1 554 . 1 1 113 113 VAL HG23 H 1 0.937 0.03 . 2 . . . . 112 VAL HG2 . 19564 1 555 . 1 1 113 113 VAL CA C 13 61.652 0.25 . 1 . . . . 112 VAL CA . 19564 1 556 . 1 1 113 113 VAL CG1 C 13 22.380 0.25 . 1 . . . . 112 VAL CG1 . 19564 1 557 . 1 1 113 113 VAL CG2 C 13 21.820 0.25 . 1 . . . . 112 VAL CG2 . 19564 1 558 . 1 1 113 113 VAL N N 15 120.084 0.15 . 1 . . . . 112 VAL N . 19564 1 559 . 1 1 114 114 TRP H H 1 9.629 0.03 . 1 . . . . 113 TRP H . 19564 1 560 . 1 1 114 114 TRP CA C 13 55.494 0.25 . 1 . . . . 113 TRP CA . 19564 1 561 . 1 1 114 114 TRP N N 15 128.100 0.15 . 1 . . . . 113 TRP N . 19564 1 562 . 1 1 115 115 ILE H H 1 9.814 0.03 . 1 . . . . 114 ILE H . 19564 1 563 . 1 1 115 115 ILE HG21 H 1 0.946 0.03 . 1 . . . . 114 ILE HG2 . 19564 1 564 . 1 1 115 115 ILE HG22 H 1 0.946 0.03 . 1 . . . . 114 ILE HG2 . 19564 1 565 . 1 1 115 115 ILE HG23 H 1 0.946 0.03 . 1 . . . . 114 ILE HG2 . 19564 1 566 . 1 1 115 115 ILE HD11 H 1 0.825 0.03 . 1 . . . . 114 ILE HD . 19564 1 567 . 1 1 115 115 ILE HD12 H 1 0.825 0.03 . 1 . . . . 114 ILE HD . 19564 1 568 . 1 1 115 115 ILE HD13 H 1 0.825 0.03 . 1 . . . . 114 ILE HD . 19564 1 569 . 1 1 115 115 ILE CA C 13 60.680 0.25 . 1 . . . . 114 ILE CA . 19564 1 570 . 1 1 115 115 ILE CG2 C 13 19.766 0.25 . 1 . . . . 114 ILE CG2 . 19564 1 571 . 1 1 115 115 ILE CD1 C 13 13.883 0.25 . 1 . . . . 114 ILE CD . 19564 1 572 . 1 1 115 115 ILE N N 15 124.865 0.15 . 1 . . . . 114 ILE N . 19564 1 573 . 1 1 116 116 VAL H H 1 8.911 0.03 . 1 . . . . 115 VAL H . 19564 1 574 . 1 1 116 116 VAL HG11 H 1 1.217 0.03 . 2 . . . . 115 VAL HG1 . 19564 1 575 . 1 1 116 116 VAL HG12 H 1 1.217 0.03 . 2 . . . . 115 VAL HG1 . 19564 1 576 . 1 1 116 116 VAL HG13 H 1 1.217 0.03 . 2 . . . . 115 VAL HG1 . 19564 1 577 . 1 1 116 116 VAL HG21 H 1 1.100 0.03 . 2 . . . . 115 VAL HG2 . 19564 1 578 . 1 1 116 116 VAL HG22 H 1 1.100 0.03 . 2 . . . . 115 VAL HG2 . 19564 1 579 . 1 1 116 116 VAL HG23 H 1 1.100 0.03 . 2 . . . . 115 VAL HG2 . 19564 1 580 . 1 1 116 116 VAL CA C 13 60.421 0.25 . 1 . . . . 115 VAL CA . 19564 1 581 . 1 1 116 116 VAL CG1 C 13 22.253 0.25 . 1 . . . . 115 VAL CG1 . 19564 1 582 . 1 1 116 116 VAL CG2 C 13 21.497 0.25 . 1 . . . . 115 VAL CG2 . 19564 1 583 . 1 1 116 116 VAL N N 15 118.678 0.15 . 1 . . . . 115 VAL N . 19564 1 584 . 1 1 117 117 GLY H H 1 6.185 0.03 . 1 . . . . 116 GLY H . 19564 1 585 . 1 1 117 117 GLY CA C 13 42.123 0.25 . 1 . . . . 116 GLY CA . 19564 1 586 . 1 1 117 117 GLY N N 15 103.348 0.15 . 1 . . . . 116 GLY N . 19564 1 587 . 1 1 118 118 GLY H H 1 7.614 0.03 . 1 . . . . 117 GLY H . 19564 1 588 . 1 1 118 118 GLY CA C 13 46.257 0.25 . 1 . . . . 117 GLY CA . 19564 1 589 . 1 1 118 118 GLY N N 15 109.396 0.15 . 1 . . . . 117 GLY N . 19564 1 590 . 1 1 121 121 VAL H H 1 7.342 0.03 . 1 . . . . 120 VAL H . 19564 1 591 . 1 1 121 121 VAL HG11 H 1 0.799 0.03 . 2 . . . . 120 VAL HG1 . 19564 1 592 . 1 1 121 121 VAL HG12 H 1 0.799 0.03 . 2 . . . . 120 VAL HG1 . 19564 1 593 . 1 1 121 121 VAL HG13 H 1 0.799 0.03 . 2 . . . . 120 VAL HG1 . 19564 1 594 . 1 1 121 121 VAL HG21 H 1 0.975 0.03 . 2 . . . . 120 VAL HG2 . 19564 1 595 . 1 1 121 121 VAL HG22 H 1 0.975 0.03 . 2 . . . . 120 VAL HG2 . 19564 1 596 . 1 1 121 121 VAL HG23 H 1 0.975 0.03 . 2 . . . . 120 VAL HG2 . 19564 1 597 . 1 1 121 121 VAL CA C 13 65.821 0.25 . 1 . . . . 120 VAL CA . 19564 1 598 . 1 1 121 121 VAL CG1 C 13 22.093 0.25 . 1 . . . . 120 VAL CG1 . 19564 1 599 . 1 1 121 121 VAL CG2 C 13 22.053 0.25 . 1 . . . . 120 VAL CG2 . 19564 1 600 . 1 1 121 121 VAL N N 15 125.428 0.15 . 1 . . . . 120 VAL N . 19564 1 601 . 1 1 122 122 TYR H H 1 8.613 0.03 . 1 . . . . 121 TYR H . 19564 1 602 . 1 1 122 122 TYR CA C 13 60.488 0.25 . 1 . . . . 121 TYR CA . 19564 1 603 . 1 1 122 122 TYR N N 15 118.396 0.15 . 1 . . . . 121 TYR N . 19564 1 604 . 1 1 123 123 LYS H H 1 8.192 0.03 . 1 . . . . 122 LYS H . 19564 1 605 . 1 1 123 123 LYS CA C 13 60.307 0.25 . 1 . . . . 122 LYS CA . 19564 1 606 . 1 1 123 123 LYS N N 15 117.834 0.15 . 1 . . . . 122 LYS N . 19564 1 607 . 1 1 124 124 GLU H H 1 7.605 0.03 . 1 . . . . 123 GLU H . 19564 1 608 . 1 1 124 124 GLU CA C 13 59.574 0.25 . 1 . . . . 123 GLU CA . 19564 1 609 . 1 1 124 124 GLU N N 15 118.396 0.15 . 1 . . . . 123 GLU N . 19564 1 610 . 1 1 125 125 ALA H H 1 8.508 0.03 . 1 . . . . 124 ALA H . 19564 1 611 . 1 1 125 125 ALA HB1 H 1 1.472 0.03 . 1 . . . . 124 ALA HB . 19564 1 612 . 1 1 125 125 ALA HB2 H 1 1.472 0.03 . 1 . . . . 124 ALA HB . 19564 1 613 . 1 1 125 125 ALA HB3 H 1 1.472 0.03 . 1 . . . . 124 ALA HB . 19564 1 614 . 1 1 125 125 ALA CA C 13 55.398 0.25 . 1 . . . . 124 ALA CA . 19564 1 615 . 1 1 125 125 ALA CB C 13 19.107 0.25 . 1 . . . . 124 ALA CB . 19564 1 616 . 1 1 125 125 ALA N N 15 121.209 0.15 . 1 . . . . 124 ALA N . 19564 1 617 . 1 1 126 126 MET H H 1 8.560 0.03 . 1 . . . . 125 MET H . 19564 1 618 . 1 1 126 126 MET HE1 H 1 1.598 0.03 . 1 . . . . 125 MET HE . 19564 1 619 . 1 1 126 126 MET HE2 H 1 1.598 0.03 . 1 . . . . 125 MET HE . 19564 1 620 . 1 1 126 126 MET HE3 H 1 1.598 0.03 . 1 . . . . 125 MET HE . 19564 1 621 . 1 1 126 126 MET CA C 13 58.344 0.25 . 1 . . . . 125 MET CA . 19564 1 622 . 1 1 126 126 MET CE C 13 16.714 0.25 . 1 . . . . 125 MET CE . 19564 1 623 . 1 1 126 126 MET N N 15 113.474 0.15 . 1 . . . . 125 MET N . 19564 1 624 . 1 1 127 127 ASN H H 1 7.474 0.03 . 1 . . . . 126 ASN H . 19564 1 625 . 1 1 127 127 ASN CA C 13 52.782 0.25 . 1 . . . . 126 ASN CA . 19564 1 626 . 1 1 127 127 ASN N N 15 115.865 0.15 . 1 . . . . 126 ASN N . 19564 1 627 . 1 1 128 128 HIS H H 1 7.763 0.03 . 1 . . . . 127 HIS H . 19564 1 628 . 1 1 128 128 HIS CA C 13 55.034 0.25 . 1 . . . . 127 HIS CA . 19564 1 629 . 1 1 128 128 HIS N N 15 124.725 0.15 . 1 . . . . 127 HIS N . 19564 1 630 . 1 1 129 129 PRO CA C 13 63.376 0.25 . 1 . . . . 128 PRO CA . 19564 1 631 . 1 1 130 130 GLY H H 1 8.499 0.03 . 1 . . . . 129 GLY H . 19564 1 632 . 1 1 130 130 GLY CA C 13 44.115 0.25 . 1 . . . . 129 GLY CA . 19564 1 633 . 1 1 130 130 GLY N N 15 110.239 0.15 . 1 . . . . 129 GLY N . 19564 1 634 . 1 1 131 131 HIS H H 1 8.569 0.03 . 1 . . . . 130 HIS H . 19564 1 635 . 1 1 131 131 HIS CA C 13 55.846 0.25 . 1 . . . . 130 HIS CA . 19564 1 636 . 1 1 131 131 HIS N N 15 119.943 0.15 . 1 . . . . 130 HIS N . 19564 1 637 . 1 1 132 132 LEU H H 1 8.122 0.03 . 1 . . . . 131 LEU H . 19564 1 638 . 1 1 132 132 LEU CA C 13 54.966 0.25 . 1 . . . . 131 LEU CA . 19564 1 639 . 1 1 132 132 LEU N N 15 129.788 0.15 . 1 . . . . 131 LEU N . 19564 1 640 . 1 1 133 133 LYS H H 1 7.877 0.03 . 1 . . . . 132 LYS H . 19564 1 641 . 1 1 133 133 LYS CA C 13 55.286 0.25 . 1 . . . . 132 LYS CA . 19564 1 642 . 1 1 133 133 LYS N N 15 121.209 0.15 . 1 . . . . 132 LYS N . 19564 1 643 . 1 1 134 134 LEU H H 1 9.288 0.03 . 1 . . . . 133 LEU H . 19564 1 644 . 1 1 134 134 LEU HD11 H 1 0.192 0.03 . 2 . . . . 133 LEU HD1 . 19564 1 645 . 1 1 134 134 LEU HD12 H 1 0.192 0.03 . 2 . . . . 133 LEU HD1 . 19564 1 646 . 1 1 134 134 LEU HD13 H 1 0.192 0.03 . 2 . . . . 133 LEU HD1 . 19564 1 647 . 1 1 134 134 LEU HD21 H 1 0.675 0.03 . 2 . . . . 133 LEU HD2 . 19564 1 648 . 1 1 134 134 LEU HD22 H 1 0.675 0.03 . 2 . . . . 133 LEU HD2 . 19564 1 649 . 1 1 134 134 LEU HD23 H 1 0.675 0.03 . 2 . . . . 133 LEU HD2 . 19564 1 650 . 1 1 134 134 LEU CA C 13 52.907 0.25 . 1 . . . . 133 LEU CA . 19564 1 651 . 1 1 134 134 LEU CD1 C 13 25.089 0.25 . 1 . . . . 133 LEU CD1 . 19564 1 652 . 1 1 134 134 LEU CD2 C 13 24.387 0.25 . 1 . . . . 133 LEU CD2 . 19564 1 653 . 1 1 134 134 LEU N N 15 120.928 0.15 . 1 . . . . 133 LEU N . 19564 1 654 . 1 1 135 135 PHE H H 1 9.708 0.03 . 1 . . . . 134 PHE H . 19564 1 655 . 1 1 135 135 PHE CA C 13 58.045 0.25 . 1 . . . . 134 PHE CA . 19564 1 656 . 1 1 135 135 PHE N N 15 127.256 0.15 . 1 . . . . 134 PHE N . 19564 1 657 . 1 1 136 136 VAL H H 1 9.077 0.03 . 1 . . . . 135 VAL H . 19564 1 658 . 1 1 136 136 VAL HG11 H 1 0.520 0.03 . 2 . . . . 135 VAL HG1 . 19564 1 659 . 1 1 136 136 VAL HG12 H 1 0.520 0.03 . 2 . . . . 135 VAL HG1 . 19564 1 660 . 1 1 136 136 VAL HG13 H 1 0.520 0.03 . 2 . . . . 135 VAL HG1 . 19564 1 661 . 1 1 136 136 VAL HG21 H 1 0.584 0.03 . 2 . . . . 135 VAL HG2 . 19564 1 662 . 1 1 136 136 VAL HG22 H 1 0.584 0.03 . 2 . . . . 135 VAL HG2 . 19564 1 663 . 1 1 136 136 VAL HG23 H 1 0.584 0.03 . 2 . . . . 135 VAL HG2 . 19564 1 664 . 1 1 136 136 VAL CA C 13 60.819 0.25 . 1 . . . . 135 VAL CA . 19564 1 665 . 1 1 136 136 VAL CG1 C 13 20.775 0.25 . 1 . . . . 135 VAL CG1 . 19564 1 666 . 1 1 136 136 VAL CG2 C 13 20.738 0.25 . 1 . . . . 135 VAL CG2 . 19564 1 667 . 1 1 136 136 VAL N N 15 127.256 0.15 . 1 . . . . 135 VAL N . 19564 1 668 . 1 1 137 137 THR H H 1 9.244 0.03 . 1 . . . . 136 THR H . 19564 1 669 . 1 1 137 137 THR HG21 H 1 0.787 0.03 . 1 . . . . 136 THR HG2 . 19564 1 670 . 1 1 137 137 THR HG22 H 1 0.787 0.03 . 1 . . . . 136 THR HG2 . 19564 1 671 . 1 1 137 137 THR HG23 H 1 0.787 0.03 . 1 . . . . 136 THR HG2 . 19564 1 672 . 1 1 137 137 THR CA C 13 61.197 0.25 . 1 . . . . 136 THR CA . 19564 1 673 . 1 1 137 137 THR CG2 C 13 23.270 0.25 . 1 . . . . 136 THR CG2 . 19564 1 674 . 1 1 137 137 THR N N 15 127.256 0.15 . 1 . . . . 136 THR N . 19564 1 675 . 1 1 138 138 ARG H H 1 9.279 0.03 . 1 . . . . 137 ARG H . 19564 1 676 . 1 1 138 138 ARG CA C 13 53.383 0.25 . 1 . . . . 137 ARG CA . 19564 1 677 . 1 1 138 138 ARG N N 15 128.100 0.15 . 1 . . . . 137 ARG N . 19564 1 678 . 1 1 139 139 ILE H H 1 8.885 0.03 . 1 . . . . 138 ILE H . 19564 1 679 . 1 1 139 139 ILE HG21 H 1 0.544 0.03 . 1 . . . . 138 ILE HG2 . 19564 1 680 . 1 1 139 139 ILE HG22 H 1 0.544 0.03 . 1 . . . . 138 ILE HG2 . 19564 1 681 . 1 1 139 139 ILE HG23 H 1 0.544 0.03 . 1 . . . . 138 ILE HG2 . 19564 1 682 . 1 1 139 139 ILE HD11 H 1 -0.921 0.03 . 1 . . . . 138 ILE HD . 19564 1 683 . 1 1 139 139 ILE HD12 H 1 -0.921 0.03 . 1 . . . . 138 ILE HD . 19564 1 684 . 1 1 139 139 ILE HD13 H 1 -0.921 0.03 . 1 . . . . 138 ILE HD . 19564 1 685 . 1 1 139 139 ILE CA C 13 61.049 0.25 . 1 . . . . 138 ILE CA . 19564 1 686 . 1 1 139 139 ILE CG2 C 13 17.424 0.25 . 1 . . . . 138 ILE CG2 . 19564 1 687 . 1 1 139 139 ILE CD1 C 13 10.399 0.25 . 1 . . . . 138 ILE CD . 19564 1 688 . 1 1 139 139 ILE N N 15 126.272 0.15 . 1 . . . . 138 ILE N . 19564 1 689 . 1 1 140 140 MET H H 1 8.946 0.03 . 1 . . . . 139 MET H . 19564 1 690 . 1 1 140 140 MET HE1 H 1 1.978 0.03 . 1 . . . . 139 MET HE . 19564 1 691 . 1 1 140 140 MET HE2 H 1 1.978 0.03 . 1 . . . . 139 MET HE . 19564 1 692 . 1 1 140 140 MET HE3 H 1 1.978 0.03 . 1 . . . . 139 MET HE . 19564 1 693 . 1 1 140 140 MET CA C 13 56.761 0.25 . 1 . . . . 139 MET CA . 19564 1 694 . 1 1 140 140 MET CE C 13 16.622 0.25 . 1 . . . . 139 MET CE . 19564 1 695 . 1 1 140 140 MET N N 15 132.600 0.15 . 1 . . . . 139 MET N . 19564 1 696 . 1 1 141 141 GLN H H 1 8.446 0.03 . 1 . . . . 140 GLN H . 19564 1 697 . 1 1 141 141 GLN CA C 13 55.663 0.25 . 1 . . . . 140 GLN CA . 19564 1 698 . 1 1 141 141 GLN N N 15 119.521 0.15 . 1 . . . . 140 GLN N . 19564 1 699 . 1 1 142 142 ASP H H 1 8.762 0.03 . 1 . . . . 141 ASP H . 19564 1 700 . 1 1 142 142 ASP CA C 13 54.702 0.25 . 1 . . . . 141 ASP CA . 19564 1 701 . 1 1 142 142 ASP N N 15 125.850 0.15 . 1 . . . . 141 ASP N . 19564 1 702 . 1 1 143 143 PHE H H 1 8.113 0.03 . 1 . . . . 142 PHE H . 19564 1 703 . 1 1 143 143 PHE CA C 13 58.218 0.25 . 1 . . . . 142 PHE CA . 19564 1 704 . 1 1 143 143 PHE N N 15 117.693 0.15 . 1 . . . . 142 PHE N . 19564 1 705 . 1 1 144 144 GLU H H 1 9.244 0.03 . 1 . . . . 143 GLU H . 19564 1 706 . 1 1 144 144 GLU CA C 13 58.190 0.25 . 1 . . . . 143 GLU CA . 19564 1 707 . 1 1 144 144 GLU N N 15 127.256 0.15 . 1 . . . . 143 GLU N . 19564 1 708 . 1 1 145 145 SER H H 1 8.823 0.03 . 1 . . . . 144 SER H . 19564 1 709 . 1 1 145 145 SER CA C 13 58.687 0.25 . 1 . . . . 144 SER CA . 19564 1 710 . 1 1 145 145 SER N N 15 120.787 0.15 . 1 . . . . 144 SER N . 19564 1 711 . 1 1 146 146 ASP H H 1 9.209 0.03 . 1 . . . . 145 ASP H . 19564 1 712 . 1 1 146 146 ASP CA C 13 53.116 0.25 . 1 . . . . 145 ASP CA . 19564 1 713 . 1 1 146 146 ASP N N 15 118.396 0.15 . 1 . . . . 145 ASP N . 19564 1 714 . 1 1 147 147 THR H H 1 7.211 0.03 . 1 . . . . 146 THR H . 19564 1 715 . 1 1 147 147 THR HG21 H 1 1.326 0.03 . 1 . . . . 146 THR HG2 . 19564 1 716 . 1 1 147 147 THR HG22 H 1 1.326 0.03 . 1 . . . . 146 THR HG2 . 19564 1 717 . 1 1 147 147 THR HG23 H 1 1.326 0.03 . 1 . . . . 146 THR HG2 . 19564 1 718 . 1 1 147 147 THR CA C 13 62.092 0.25 . 1 . . . . 146 THR CA . 19564 1 719 . 1 1 147 147 THR CG2 C 13 20.841 0.25 . 1 . . . . 146 THR CG2 . 19564 1 720 . 1 1 147 147 THR N N 15 117.412 0.15 . 1 . . . . 146 THR N . 19564 1 721 . 1 1 148 148 PHE H H 1 9.086 0.03 . 1 . . . . 147 PHE H . 19564 1 722 . 1 1 148 148 PHE CA C 13 57.930 0.25 . 1 . . . . 147 PHE CA . 19564 1 723 . 1 1 148 148 PHE N N 15 125.709 0.15 . 1 . . . . 147 PHE N . 19564 1 724 . 1 1 149 149 PHE H H 1 9.332 0.03 . 1 . . . . 148 PHE H . 19564 1 725 . 1 1 149 149 PHE CA C 13 55.846 0.25 . 1 . . . . 148 PHE CA . 19564 1 726 . 1 1 149 149 PHE N N 15 126.412 0.15 . 1 . . . . 148 PHE N . 19564 1 727 . 1 1 150 150 PRO CA C 13 62.217 0.25 . 1 . . . . 149 PRO CA . 19564 1 728 . 1 1 151 151 GLU H H 1 7.623 0.03 . 1 . . . . 150 GLU H . 19564 1 729 . 1 1 151 151 GLU CA C 13 57.078 0.25 . 1 . . . . 150 GLU CA . 19564 1 730 . 1 1 151 151 GLU N N 15 116.005 0.15 . 1 . . . . 150 GLU N . 19564 1 731 . 1 1 152 152 ILE H H 1 8.192 0.03 . 1 . . . . 151 ILE H . 19564 1 732 . 1 1 152 152 ILE HG21 H 1 0.016 0.03 . 1 . . . . 151 ILE HG2 . 19564 1 733 . 1 1 152 152 ILE HG22 H 1 0.016 0.03 . 1 . . . . 151 ILE HG2 . 19564 1 734 . 1 1 152 152 ILE HG23 H 1 0.016 0.03 . 1 . . . . 151 ILE HG2 . 19564 1 735 . 1 1 152 152 ILE HD11 H 1 0.223 0.03 . 1 . . . . 151 ILE HD . 19564 1 736 . 1 1 152 152 ILE HD12 H 1 0.223 0.03 . 1 . . . . 151 ILE HD . 19564 1 737 . 1 1 152 152 ILE HD13 H 1 0.223 0.03 . 1 . . . . 151 ILE HD . 19564 1 738 . 1 1 152 152 ILE CA C 13 61.388 0.25 . 1 . . . . 151 ILE CA . 19564 1 739 . 1 1 152 152 ILE CG2 C 13 17.198 0.25 . 1 . . . . 151 ILE CG2 . 19564 1 740 . 1 1 152 152 ILE CD1 C 13 12.804 0.25 . 1 . . . . 151 ILE CD . 19564 1 741 . 1 1 152 152 ILE N N 15 125.287 0.15 . 1 . . . . 151 ILE N . 19564 1 742 . 1 1 153 153 ASP H H 1 8.438 0.03 . 1 . . . . 152 ASP H . 19564 1 743 . 1 1 153 153 ASP CA C 13 53.721 0.25 . 1 . . . . 152 ASP CA . 19564 1 744 . 1 1 153 153 ASP N N 15 127.538 0.15 . 1 . . . . 152 ASP N . 19564 1 745 . 1 1 154 154 LEU H H 1 8.788 0.03 . 1 . . . . 153 LEU H . 19564 1 746 . 1 1 154 154 LEU HD11 H 1 1.062 0.03 . 2 . . . . 153 LEU HD1 . 19564 1 747 . 1 1 154 154 LEU HD12 H 1 1.062 0.03 . 2 . . . . 153 LEU HD1 . 19564 1 748 . 1 1 154 154 LEU HD13 H 1 1.062 0.03 . 2 . . . . 153 LEU HD1 . 19564 1 749 . 1 1 154 154 LEU HD21 H 1 0.980 0.03 . 2 . . . . 153 LEU HD2 . 19564 1 750 . 1 1 154 154 LEU HD22 H 1 0.980 0.03 . 2 . . . . 153 LEU HD2 . 19564 1 751 . 1 1 154 154 LEU HD23 H 1 0.980 0.03 . 2 . . . . 153 LEU HD2 . 19564 1 752 . 1 1 154 154 LEU CA C 13 56.246 0.25 . 1 . . . . 153 LEU CA . 19564 1 753 . 1 1 154 154 LEU CD1 C 13 25.694 0.25 . 1 . . . . 153 LEU CD1 . 19564 1 754 . 1 1 154 154 LEU CD2 C 13 22.500 0.25 . 1 . . . . 153 LEU CD2 . 19564 1 755 . 1 1 154 154 LEU N N 15 129.366 0.15 . 1 . . . . 153 LEU N . 19564 1 756 . 1 1 155 155 GLU H H 1 8.709 0.03 . 1 . . . . 154 GLU H . 19564 1 757 . 1 1 155 155 GLU CA C 13 58.045 0.25 . 1 . . . . 154 GLU CA . 19564 1 758 . 1 1 155 155 GLU N N 15 117.552 0.15 . 1 . . . . 154 GLU N . 19564 1 759 . 1 1 156 156 LYS H H 1 7.544 0.03 . 1 . . . . 155 LYS H . 19564 1 760 . 1 1 156 156 LYS CA C 13 56.964 0.25 . 1 . . . . 155 LYS CA . 19564 1 761 . 1 1 156 156 LYS N N 15 118.256 0.15 . 1 . . . . 155 LYS N . 19564 1 762 . 1 1 157 157 TYR H H 1 8.394 0.03 . 1 . . . . 156 TYR H . 19564 1 763 . 1 1 157 157 TYR CA C 13 58.244 0.25 . 1 . . . . 156 TYR CA . 19564 1 764 . 1 1 157 157 TYR N N 15 117.834 0.15 . 1 . . . . 156 TYR N . 19564 1 765 . 1 1 158 158 LYS H H 1 8.630 0.03 . 1 . . . . 157 LYS H . 19564 1 766 . 1 1 158 158 LYS CA C 13 54.085 0.25 . 1 . . . . 157 LYS CA . 19564 1 767 . 1 1 158 158 LYS N N 15 119.662 0.15 . 1 . . . . 157 LYS N . 19564 1 768 . 1 1 159 159 LEU H H 1 8.648 0.03 . 1 . . . . 158 LEU H . 19564 1 769 . 1 1 159 159 LEU HD11 H 1 0.273 0.03 . 2 . . . . 158 LEU HD1 . 19564 1 770 . 1 1 159 159 LEU HD12 H 1 0.273 0.03 . 2 . . . . 158 LEU HD1 . 19564 1 771 . 1 1 159 159 LEU HD13 H 1 0.273 0.03 . 2 . . . . 158 LEU HD1 . 19564 1 772 . 1 1 159 159 LEU HD21 H 1 0.761 0.03 . 2 . . . . 158 LEU HD2 . 19564 1 773 . 1 1 159 159 LEU HD22 H 1 0.761 0.03 . 2 . . . . 158 LEU HD2 . 19564 1 774 . 1 1 159 159 LEU HD23 H 1 0.761 0.03 . 2 . . . . 158 LEU HD2 . 19564 1 775 . 1 1 159 159 LEU CA C 13 54.734 0.25 . 1 . . . . 158 LEU CA . 19564 1 776 . 1 1 159 159 LEU CD1 C 13 22.149 0.25 . 1 . . . . 158 LEU CD1 . 19564 1 777 . 1 1 159 159 LEU CD2 C 13 26.059 0.25 . 1 . . . . 158 LEU CD2 . 19564 1 778 . 1 1 159 159 LEU N N 15 126.272 0.15 . 1 . . . . 158 LEU N . 19564 1 779 . 1 1 160 160 LEU H H 1 9.165 0.03 . 1 . . . . 159 LEU H . 19564 1 780 . 1 1 160 160 LEU HD11 H 1 0.967 0.03 . 2 . . . . 159 LEU HD1 . 19564 1 781 . 1 1 160 160 LEU HD12 H 1 0.967 0.03 . 2 . . . . 159 LEU HD1 . 19564 1 782 . 1 1 160 160 LEU HD13 H 1 0.967 0.03 . 2 . . . . 159 LEU HD1 . 19564 1 783 . 1 1 160 160 LEU HD21 H 1 0.965 0.03 . 2 . . . . 159 LEU HD2 . 19564 1 784 . 1 1 160 160 LEU HD22 H 1 0.965 0.03 . 2 . . . . 159 LEU HD2 . 19564 1 785 . 1 1 160 160 LEU HD23 H 1 0.965 0.03 . 2 . . . . 159 LEU HD2 . 19564 1 786 . 1 1 160 160 LEU CA C 13 52.225 0.25 . 1 . . . . 159 LEU CA . 19564 1 787 . 1 1 160 160 LEU CD1 C 13 25.822 0.25 . 1 . . . . 159 LEU CD1 . 19564 1 788 . 1 1 160 160 LEU CD2 C 13 22.791 0.25 . 1 . . . . 159 LEU CD2 . 19564 1 789 . 1 1 160 160 LEU N N 15 131.194 0.15 . 1 . . . . 159 LEU N . 19564 1 790 . 1 1 161 161 PRO CA C 13 64.203 0.25 . 1 . . . . 160 PRO CA . 19564 1 791 . 1 1 162 162 GLU H H 1 7.544 0.03 . 1 . . . . 161 GLU H . 19564 1 792 . 1 1 162 162 GLU CA C 13 54.756 0.25 . 1 . . . . 161 GLU CA . 19564 1 793 . 1 1 162 162 GLU N N 15 112.771 0.15 . 1 . . . . 161 GLU N . 19564 1 794 . 1 1 163 163 TYR H H 1 8.832 0.03 . 1 . . . . 162 TYR H . 19564 1 795 . 1 1 163 163 TYR CA C 13 57.136 0.25 . 1 . . . . 162 TYR CA . 19564 1 796 . 1 1 163 163 TYR N N 15 124.584 0.15 . 1 . . . . 162 TYR N . 19564 1 797 . 1 1 164 164 PRO CA C 13 64.094 0.25 . 1 . . . . 163 PRO CA . 19564 1 798 . 1 1 165 165 GLY H H 1 8.665 0.03 . 1 . . . . 164 GLY H . 19564 1 799 . 1 1 165 165 GLY CA C 13 45.554 0.25 . 1 . . . . 164 GLY CA . 19564 1 800 . 1 1 165 165 GLY N N 15 110.661 0.15 . 1 . . . . 164 GLY N . 19564 1 801 . 1 1 166 166 VAL H H 1 7.999 0.03 . 1 . . . . 165 VAL H . 19564 1 802 . 1 1 166 166 VAL HG11 H 1 1.021 0.03 . 2 . . . . 165 VAL HG1 . 19564 1 803 . 1 1 166 166 VAL HG12 H 1 1.021 0.03 . 2 . . . . 165 VAL HG1 . 19564 1 804 . 1 1 166 166 VAL HG13 H 1 1.021 0.03 . 2 . . . . 165 VAL HG1 . 19564 1 805 . 1 1 166 166 VAL HG21 H 1 1.310 0.03 . 2 . . . . 165 VAL HG2 . 19564 1 806 . 1 1 166 166 VAL HG22 H 1 1.310 0.03 . 2 . . . . 165 VAL HG2 . 19564 1 807 . 1 1 166 166 VAL HG23 H 1 1.310 0.03 . 2 . . . . 165 VAL HG2 . 19564 1 808 . 1 1 166 166 VAL CA C 13 61.706 0.25 . 1 . . . . 165 VAL CA . 19564 1 809 . 1 1 166 166 VAL CG1 C 13 21.764 0.25 . 1 . . . . 165 VAL CG1 . 19564 1 810 . 1 1 166 166 VAL CG2 C 13 22.452 0.25 . 1 . . . . 165 VAL CG2 . 19564 1 811 . 1 1 166 166 VAL N N 15 122.334 0.15 . 1 . . . . 165 VAL N . 19564 1 812 . 1 1 167 167 LEU H H 1 8.867 0.03 . 1 . . . . 166 LEU H . 19564 1 813 . 1 1 167 167 LEU HD11 H 1 1.036 0.03 . 2 . . . . 166 LEU HD1 . 19564 1 814 . 1 1 167 167 LEU HD12 H 1 1.036 0.03 . 2 . . . . 166 LEU HD1 . 19564 1 815 . 1 1 167 167 LEU HD13 H 1 1.036 0.03 . 2 . . . . 166 LEU HD1 . 19564 1 816 . 1 1 167 167 LEU HD21 H 1 1.005 0.03 . 2 . . . . 166 LEU HD2 . 19564 1 817 . 1 1 167 167 LEU HD22 H 1 1.005 0.03 . 2 . . . . 166 LEU HD2 . 19564 1 818 . 1 1 167 167 LEU HD23 H 1 1.005 0.03 . 2 . . . . 166 LEU HD2 . 19564 1 819 . 1 1 167 167 LEU CA C 13 55.883 0.25 . 1 . . . . 166 LEU CA . 19564 1 820 . 1 1 167 167 LEU CD1 C 13 25.819 0.25 . 1 . . . . 166 LEU CD1 . 19564 1 821 . 1 1 167 167 LEU CD2 C 13 22.782 0.25 . 1 . . . . 166 LEU CD2 . 19564 1 822 . 1 1 167 167 LEU N N 15 130.069 0.15 . 1 . . . . 166 LEU N . 19564 1 823 . 1 1 168 168 SER H H 1 8.753 0.03 . 1 . . . . 167 SER H . 19564 1 824 . 1 1 168 168 SER CA C 13 59.365 0.25 . 1 . . . . 167 SER CA . 19564 1 825 . 1 1 168 168 SER N N 15 116.568 0.15 . 1 . . . . 167 SER N . 19564 1 826 . 1 1 169 169 ASP H H 1 8.017 0.03 . 1 . . . . 168 ASP H . 19564 1 827 . 1 1 169 169 ASP CA C 13 53.450 0.25 . 1 . . . . 168 ASP CA . 19564 1 828 . 1 1 169 169 ASP N N 15 119.943 0.15 . 1 . . . . 168 ASP N . 19564 1 829 . 1 1 170 170 VAL H H 1 8.727 0.03 . 1 . . . . 169 VAL H . 19564 1 830 . 1 1 170 170 VAL HG11 H 1 0.859 0.03 . 2 . . . . 169 VAL HG1 . 19564 1 831 . 1 1 170 170 VAL HG12 H 1 0.859 0.03 . 2 . . . . 169 VAL HG1 . 19564 1 832 . 1 1 170 170 VAL HG13 H 1 0.859 0.03 . 2 . . . . 169 VAL HG1 . 19564 1 833 . 1 1 170 170 VAL HG21 H 1 0.994 0.03 . 2 . . . . 169 VAL HG2 . 19564 1 834 . 1 1 170 170 VAL HG22 H 1 0.994 0.03 . 2 . . . . 169 VAL HG2 . 19564 1 835 . 1 1 170 170 VAL HG23 H 1 0.994 0.03 . 2 . . . . 169 VAL HG2 . 19564 1 836 . 1 1 170 170 VAL CA C 13 65.083 0.25 . 1 . . . . 169 VAL CA . 19564 1 837 . 1 1 170 170 VAL CG1 C 13 21.640 0.25 . 1 . . . . 169 VAL CG1 . 19564 1 838 . 1 1 170 170 VAL CG2 C 13 22.787 0.25 . 1 . . . . 169 VAL CG2 . 19564 1 839 . 1 1 170 170 VAL N N 15 124.725 0.15 . 1 . . . . 169 VAL N . 19564 1 840 . 1 1 171 171 GLN H H 1 8.955 0.03 . 1 . . . . 170 GLN H . 19564 1 841 . 1 1 171 171 GLN CA C 13 52.209 0.25 . 1 . . . . 170 GLN CA . 19564 1 842 . 1 1 171 171 GLN N N 15 127.959 0.15 . 1 . . . . 170 GLN N . 19564 1 843 . 1 1 172 172 GLU H H 1 7.964 0.03 . 1 . . . . 171 GLU H . 19564 1 844 . 1 1 172 172 GLU CA C 13 55.670 0.25 . 1 . . . . 171 GLU CA . 19564 1 845 . 1 1 172 172 GLU N N 15 117.552 0.15 . 1 . . . . 171 GLU N . 19564 1 846 . 1 1 173 173 GLU H H 1 8.788 0.03 . 1 . . . . 172 GLU H . 19564 1 847 . 1 1 173 173 GLU CA C 13 56.638 0.25 . 1 . . . . 172 GLU CA . 19564 1 848 . 1 1 173 173 GLU N N 15 125.709 0.15 . 1 . . . . 172 GLU N . 19564 1 849 . 1 1 174 174 LYS H H 1 9.270 0.03 . 1 . . . . 173 LYS H . 19564 1 850 . 1 1 174 174 LYS CA C 13 56.902 0.25 . 1 . . . . 173 LYS CA . 19564 1 851 . 1 1 174 174 LYS N N 15 119.662 0.15 . 1 . . . . 173 LYS N . 19564 1 852 . 1 1 175 175 GLY H H 1 8.753 0.03 . 1 . . . . 174 GLY H . 19564 1 853 . 1 1 175 175 GLY CA C 13 45.202 0.25 . 1 . . . . 174 GLY CA . 19564 1 854 . 1 1 175 175 GLY N N 15 103.911 0.15 . 1 . . . . 174 GLY N . 19564 1 855 . 1 1 176 176 ILE H H 1 8.376 0.03 . 1 . . . . 175 ILE H . 19564 1 856 . 1 1 176 176 ILE HG21 H 1 0.837 0.03 . 1 . . . . 175 ILE HG2 . 19564 1 857 . 1 1 176 176 ILE HG22 H 1 0.837 0.03 . 1 . . . . 175 ILE HG2 . 19564 1 858 . 1 1 176 176 ILE HG23 H 1 0.837 0.03 . 1 . . . . 175 ILE HG2 . 19564 1 859 . 1 1 176 176 ILE HD11 H 1 1.008 0.03 . 1 . . . . 175 ILE HD . 19564 1 860 . 1 1 176 176 ILE HD12 H 1 1.008 0.03 . 1 . . . . 175 ILE HD . 19564 1 861 . 1 1 176 176 ILE HD13 H 1 1.008 0.03 . 1 . . . . 175 ILE HD . 19564 1 862 . 1 1 176 176 ILE CA C 13 60.860 0.25 . 1 . . . . 175 ILE CA . 19564 1 863 . 1 1 176 176 ILE CG2 C 13 18.435 0.25 . 1 . . . . 175 ILE CG2 . 19564 1 864 . 1 1 176 176 ILE CD1 C 13 13.913 0.25 . 1 . . . . 175 ILE CD . 19564 1 865 . 1 1 176 176 ILE N N 15 125.006 0.15 . 1 . . . . 175 ILE N . 19564 1 866 . 1 1 177 177 LYS H H 1 8.315 0.03 . 1 . . . . 176 LYS H . 19564 1 867 . 1 1 177 177 LYS CA C 13 54.790 0.25 . 1 . . . . 176 LYS CA . 19564 1 868 . 1 1 177 177 LYS N N 15 126.272 0.15 . 1 . . . . 176 LYS N . 19564 1 869 . 1 1 178 178 TYR H H 1 8.499 0.03 . 1 . . . . 177 TYR H . 19564 1 870 . 1 1 178 178 TYR CA C 13 55.670 0.25 . 1 . . . . 177 TYR CA . 19564 1 871 . 1 1 178 178 TYR N N 15 115.865 0.15 . 1 . . . . 177 TYR N . 19564 1 872 . 1 1 179 179 LYS H H 1 8.262 0.03 . 1 . . . . 178 LYS H . 19564 1 873 . 1 1 179 179 LYS CA C 13 53.823 0.25 . 1 . . . . 178 LYS CA . 19564 1 874 . 1 1 179 179 LYS N N 15 116.849 0.15 . 1 . . . . 178 LYS N . 19564 1 875 . 1 1 180 180 PHE H H 1 9.209 0.03 . 1 . . . . 179 PHE H . 19564 1 876 . 1 1 180 180 PHE CA C 13 57.164 0.25 . 1 . . . . 179 PHE CA . 19564 1 877 . 1 1 180 180 PHE N N 15 123.459 0.15 . 1 . . . . 179 PHE N . 19564 1 878 . 1 1 181 181 GLU H H 1 9.367 0.03 . 1 . . . . 180 GLU H . 19564 1 879 . 1 1 181 181 GLU CA C 13 54.680 0.25 . 1 . . . . 180 GLU CA . 19564 1 880 . 1 1 181 181 GLU N N 15 122.897 0.15 . 1 . . . . 180 GLU N . 19564 1 881 . 1 1 182 182 VAL H H 1 8.552 0.03 . 1 . . . . 181 VAL H . 19564 1 882 . 1 1 182 182 VAL HG11 H 1 -0.306 0.03 . 2 . . . . 181 VAL HG1 . 19564 1 883 . 1 1 182 182 VAL HG12 H 1 -0.306 0.03 . 2 . . . . 181 VAL HG1 . 19564 1 884 . 1 1 182 182 VAL HG13 H 1 -0.306 0.03 . 2 . . . . 181 VAL HG1 . 19564 1 885 . 1 1 182 182 VAL HG21 H 1 0.491 0.03 . 2 . . . . 181 VAL HG2 . 19564 1 886 . 1 1 182 182 VAL HG22 H 1 0.491 0.03 . 2 . . . . 181 VAL HG2 . 19564 1 887 . 1 1 182 182 VAL HG23 H 1 0.491 0.03 . 2 . . . . 181 VAL HG2 . 19564 1 888 . 1 1 182 182 VAL CA C 13 61.369 0.25 . 1 . . . . 181 VAL CA . 19564 1 889 . 1 1 182 182 VAL CG1 C 13 20.095 0.25 . 1 . . . . 181 VAL CG1 . 19564 1 890 . 1 1 182 182 VAL CG2 C 13 21.204 0.25 . 1 . . . . 181 VAL CG2 . 19564 1 891 . 1 1 182 182 VAL N N 15 123.037 0.15 . 1 . . . . 181 VAL N . 19564 1 892 . 1 1 183 183 TYR H H 1 9.226 0.03 . 1 . . . . 182 TYR H . 19564 1 893 . 1 1 183 183 TYR CA C 13 55.582 0.25 . 1 . . . . 182 TYR CA . 19564 1 894 . 1 1 183 183 TYR N N 15 123.178 0.15 . 1 . . . . 182 TYR N . 19564 1 895 . 1 1 184 184 GLU H H 1 9.332 0.03 . 1 . . . . 183 GLU H . 19564 1 896 . 1 1 184 184 GLU CA C 13 55.142 0.25 . 1 . . . . 183 GLU CA . 19564 1 897 . 1 1 184 184 GLU N N 15 120.084 0.15 . 1 . . . . 183 GLU N . 19564 1 898 . 1 1 185 185 LYS H H 1 8.885 0.03 . 1 . . . . 184 LYS H . 19564 1 899 . 1 1 185 185 LYS CA C 13 55.237 0.25 . 1 . . . . 184 LYS CA . 19564 1 900 . 1 1 185 185 LYS N N 15 126.272 0.15 . 1 . . . . 184 LYS N . 19564 1 901 . 1 1 186 186 ASN H H 1 8.788 0.03 . 1 . . . . 185 ASN H . 19564 1 902 . 1 1 186 186 ASN CA C 13 53.753 0.25 . 1 . . . . 185 ASN CA . 19564 1 903 . 1 1 186 186 ASN N N 15 122.193 0.15 . 1 . . . . 185 ASN N . 19564 1 904 . 1 1 187 187 ASP H H 1 7.772 0.03 . 1 . . . . 186 ASP H . 19564 1 905 . 1 1 187 187 ASP CA C 13 55.494 0.25 . 1 . . . . 186 ASP CA . 19564 1 906 . 1 1 187 187 ASP N N 15 126.412 0.15 . 1 . . . . 186 ASP N . 19564 1 stop_ save_ ######################## # Coupling constants # ######################## save_3Jcgco _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 3Jcgco _Coupling_constant_list.Entry_ID 19564 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 4 '2D 1H-15N HSQC' . . . 19564 1 5 '2D 1H-13C HSQC' . . . 19564 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JCGC . 1 1 2 2 VAL CG1 C 13 1 . 1 1 2 2 VAL C C 13 1 1.87 . . 0.24 . . 1 1 VAL CG1 1 1 VAL C . 19564 1 2 3JCGC . 1 1 2 2 VAL CG2 C 13 1 . 1 1 2 2 VAL C C 13 1 1.58 . . 0.41 . . 1 1 VAL CG2 1 1 VAL C . 19564 1 3 3JCGC . 1 1 8 8 ILE CG2 C 13 1 . 1 1 8 8 ILE C C 13 1 0.63 . . 1.10 . . 1 7 ILE CG2 1 7 ILE C . 19564 1 4 3JCGC . 1 1 9 9 VAL CG1 C 13 1 . 1 1 9 9 VAL C C 13 1 1.65 . . 0.13 . . 1 8 VAL CG1 1 8 VAL C . 19564 1 5 3JCGC . 1 1 9 9 VAL CG2 C 13 1 . 1 1 9 9 VAL C C 13 1 1.08 . . 0.46 . . 1 8 VAL CG2 1 8 VAL C . 19564 1 6 3JCGC . 1 1 11 11 VAL CG1 C 13 1 . 1 1 11 11 VAL C C 13 1 2.42 . . 0.09 . . 1 10 VAL CG1 1 10 VAL C . 19564 1 7 3JCGC . 1 1 11 11 VAL CG2 C 13 1 . 1 1 11 11 VAL C C 13 1 0.80 . . 0.22 . . 1 10 VAL CG2 1 10 VAL C . 19564 1 8 3JCGC . 1 1 17 17 ILE CG2 C 13 1 . 1 1 17 17 ILE C C 13 1 3.32 . . 0.83 . . 1 16 ILE CG2 1 16 ILE C . 19564 1 9 3JCGC . 1 1 32 32 PHE CG C 13 1 . 1 1 32 32 PHE C C 13 1 4.09 . . 0.46 . . 1 31 PHE CG 1 31 PHE C . 19564 1 10 3JCGC . 1 1 34 34 TYR CG C 13 1 . 1 1 34 34 TYR C C 13 1 1.16 . . 0.60 . . 1 33 TYR CG 1 33 TYR C . 19564 1 11 3JCGC . 1 1 35 35 PHE CG C 13 1 . 1 1 35 35 PHE C C 13 1 1.01 . . 0.31 . . 1 34 PHE CG 1 34 PHE C . 19564 1 12 3JCGC . 1 1 39 39 THR CG2 C 13 1 . 1 1 39 39 THR C C 13 1 3.45 . . 0.15 . . 1 38 THR CG2 1 38 THR C . 19564 1 13 3JCGC . 1 1 40 40 THR CG2 C 13 1 . 1 1 40 40 THR C C 13 1 1.48 . . 0.13 . . 1 39 THR CG2 1 39 THR C . 19564 1 14 3JCGC . 1 1 41 41 THR CG2 C 13 1 . 1 1 41 41 THR C C 13 1 0.66 . . 0.58 . . 1 40 THR CG2 1 40 THR C . 19564 1 15 3JCGC . 1 1 44 44 VAL CG1 C 13 1 . 1 1 44 44 VAL C C 13 1 1.31 . . 0.04 . . 1 43 VAL CG1 1 43 VAL C . 19564 1 16 3JCGC . 1 1 44 44 VAL CG2 C 13 1 . 1 1 44 44 VAL C C 13 1 2.74 . . 0.10 . . 1 43 VAL CG2 1 43 VAL C . 19564 1 17 3JCGC . 1 1 51 51 VAL CG1 C 13 1 . 1 1 51 51 VAL C C 13 1 2.42 . . 0.01 . . 1 50 VAL CG1 1 50 VAL C . 19564 1 18 3JCGC . 1 1 51 51 VAL CG2 C 13 1 . 1 1 51 51 VAL C C 13 1 1.93 . . 0.02 . . 1 50 VAL CG2 1 50 VAL C . 19564 1 19 3JCGC . 1 1 52 52 ILE CG2 C 13 1 . 1 1 52 52 ILE C C 13 1 0.70 . . 0.64 . . 1 51 ILE CG2 1 51 ILE C . 19564 1 20 3JCGC . 1 1 57 57 THR CG2 C 13 1 . 1 1 57 57 THR C C 13 1 0.91 . . 0.95 . . 1 56 THR CG2 1 56 THR C . 19564 1 21 3JCGC . 1 1 58 58 TRP CG C 13 1 . 1 1 58 58 TRP C C 13 1 0.97 . . 0.84 . . 1 57 TRP CG 1 57 TRP C . 19564 1 22 3JCGC . 1 1 59 59 PHE CG C 13 1 . 1 1 59 59 PHE C C 13 1 4.44 . . 0.44 . . 1 58 PHE CG 1 58 PHE C . 19564 1 23 3JCGC . 1 1 61 61 ILE CG2 C 13 1 . 1 1 61 61 ILE C C 13 1 1.12 . . 0.43 . . 1 60 ILE CG2 1 60 ILE C . 19564 1 24 3JCGC . 1 1 72 72 ILE CG2 C 13 1 . 1 1 72 72 ILE C C 13 1 0.84 . . 0.84 . . 1 71 ILE CG2 1 71 ILE C . 19564 1 25 3JCGC . 1 1 75 75 VAL CG1 C 13 1 . 1 1 75 75 VAL C C 13 1 0.65 . . 0.49 . . 1 74 VAL CG1 1 74 VAL C . 19564 1 26 3JCGC . 1 1 75 75 VAL CG2 C 13 1 . 1 1 75 75 VAL C C 13 1 3.30 . . 0.12 . . 1 74 VAL CG2 1 74 VAL C . 19564 1 27 3JCGC . 1 1 88 88 HIS CG C 13 1 . 1 1 88 88 HIS C C 13 1 4.99 . . 0.16 . . 1 87 HIS CG 1 87 HIS C . 19564 1 28 3JCGC . 1 1 89 89 PHE CG C 13 1 . 1 1 89 89 PHE C C 13 1 4.14 . . 0.20 . . 1 88 PHE CG 1 88 PHE C . 19564 1 29 3JCGC . 1 1 101 101 THR CG2 C 13 1 . 1 1 101 101 THR C C 13 1 2.18 . . 0.08 . . 1 100 THR CG2 1 100 THR C . 19564 1 30 3JCGC . 1 1 110 110 VAL CG1 C 13 1 . 1 1 110 110 VAL C C 13 1 1.06 . . 0.18 . . 1 109 VAL CG1 1 109 VAL C . 19564 1 31 3JCGC . 1 1 110 110 VAL CG2 C 13 1 . 1 1 110 110 VAL C C 13 1 2.94 . . 0.09 . . 1 109 VAL CG2 1 109 VAL C . 19564 1 32 3JCGC . 1 1 113 113 VAL CG1 C 13 1 . 1 1 113 113 VAL C C 13 1 1.05 . . 1.08 . . 1 112 VAL CG1 1 112 VAL C . 19564 1 33 3JCGC . 1 1 113 113 VAL CG2 C 13 1 . 1 1 113 113 VAL C C 13 1 3.41 . . 0.03 . . 1 112 VAL CG2 1 112 VAL C . 19564 1 34 3JCGC . 1 1 114 114 TRP CG C 13 1 . 1 1 114 114 TRP C C 13 1 4.08 . . 0.30 . . 1 113 TRP CG 1 113 TRP C . 19564 1 35 3JCGC . 1 1 115 115 ILE CG2 C 13 1 . 1 1 115 115 ILE C C 13 1 0.30 . . 0.51 . . 1 114 ILE CG2 1 114 ILE C . 19564 1 36 3JCGC . 1 1 116 116 VAL CG1 C 13 1 . 1 1 116 116 VAL C C 13 1 3.30 . . 0.08 . . 1 115 VAL CG1 1 115 VAL C . 19564 1 37 3JCGC . 1 1 116 116 VAL CG2 C 13 1 . 1 1 116 116 VAL C C 13 1 0.67 . . 0.82 . . 1 115 VAL CG2 1 115 VAL C . 19564 1 38 3JCGC . 1 1 121 121 VAL CG1 C 13 1 . 1 1 121 121 VAL C C 13 1 1.24 . . 0.21 . . 1 120 VAL CG1 1 120 VAL C . 19564 1 39 3JCGC . 1 1 121 121 VAL CG2 C 13 1 . 1 1 121 121 VAL C C 13 1 3.22 . . 0.30 . . 1 120 VAL CG2 1 120 VAL C . 19564 1 40 3JCGC . 1 1 122 122 TYR CG C 13 1 . 1 1 122 122 TYR C C 13 1 3.12 . . 0.24 . . 1 121 TYR CG 1 121 TYR C . 19564 1 41 3JCGC . 1 1 131 131 HIS CG C 13 1 . 1 1 131 131 HIS C C 13 1 1.56 . . 0.85 . . 1 130 HIS CG 1 130 HIS C . 19564 1 42 3JCGC . 1 1 135 135 PHE CG C 13 1 . 1 1 135 135 PHE C C 13 1 4.28 . . 0.12 . . 1 134 PHE CG 1 134 PHE C . 19564 1 43 3JCGC . 1 1 136 136 VAL CG1 C 13 1 . 1 1 136 136 VAL C C 13 1 0.91 . . 0.24 . . 1 135 VAL CG1 1 135 VAL C . 19564 1 44 3JCGC . 1 1 136 136 VAL CG2 C 13 1 . 1 1 136 136 VAL C C 13 1 3.27 . . 0.11 . . 1 135 VAL CG2 1 135 VAL C . 19564 1 45 3JCGC . 1 1 137 137 THR CG2 C 13 1 . 1 1 137 137 THR C C 13 1 0.36 . . 0.63 . . 1 136 THR CG2 1 136 THR C . 19564 1 46 3JCGC . 1 1 139 139 ILE CG2 C 13 1 . 1 1 139 139 ILE C C 13 1 0.53 . . 0.46 . . 1 138 ILE CG2 1 138 ILE C . 19564 1 47 3JCGC . 1 1 143 143 PHE CG C 13 1 . 1 1 143 143 PHE C C 13 1 4.18 . . 0.16 . . 1 142 PHE CG 1 142 PHE C . 19564 1 48 3JCGC . 1 1 147 147 THR CG2 C 13 1 . 1 1 147 147 THR C C 13 1 0.66 . . 0.23 . . 1 146 THR CG2 1 146 THR C . 19564 1 49 3JCGC . 1 1 148 148 PHE CG C 13 1 . 1 1 148 148 PHE C C 13 1 3.98 . . 1.49 . . 1 147 PHE CG 1 147 PHE C . 19564 1 50 3JCGC . 1 1 152 152 ILE CG2 C 13 1 . 1 1 152 152 ILE C C 13 1 0.98 . . 0.16 . . 1 151 ILE CG2 1 151 ILE C . 19564 1 51 3JCGC . 1 1 157 157 TYR CG C 13 1 . 1 1 157 157 TYR C C 13 1 3.11 . . 0.46 . . 1 156 TYR CG 1 156 TYR C . 19564 1 52 3JCGC . 1 1 166 166 VAL CG1 C 13 1 . 1 1 166 166 VAL C C 13 1 1.26 . . 0.25 . . 1 165 VAL CG1 1 165 VAL C . 19564 1 53 3JCGC . 1 1 166 166 VAL CG2 C 13 1 . 1 1 166 166 VAL C C 13 1 3.56 . . 0.10 . . 1 165 VAL CG2 1 165 VAL C . 19564 1 54 3JCGC . 1 1 170 170 VAL CG1 C 13 1 . 1 1 170 170 VAL C C 13 1 1.11 . . 0.17 . . 1 169 VAL CG1 1 169 VAL C . 19564 1 55 3JCGC . 1 1 176 176 ILE CG2 C 13 1 . 1 1 176 176 ILE C C 13 1 0.53 . . 0.46 . . 1 175 ILE CG2 1 175 ILE C . 19564 1 56 3JCGC . 1 1 178 178 TYR CG C 13 1 . 1 1 178 178 TYR C C 13 1 1.76 . . 0.52 . . 1 177 TYR CG 1 177 TYR C . 19564 1 57 3JCGC . 1 1 180 180 PHE CG C 13 1 . 1 1 180 180 PHE C C 13 1 4.26 . . 0.27 . . 1 179 PHE CG 1 179 PHE C . 19564 1 58 3JCGC . 1 1 182 182 VAL CG1 C 13 1 . 1 1 182 182 VAL C C 13 1 0.31 . . 0.27 . . 1 181 VAL CG1 1 181 VAL C . 19564 1 59 3JCGC . 1 1 182 182 VAL CG2 C 13 1 . 1 1 182 182 VAL C C 13 1 3.33 . . 0.16 . . 1 181 VAL CG2 1 181 VAL C . 19564 1 60 3JCGC . 1 1 183 183 TYR CG C 13 1 . 1 1 183 183 TYR C C 13 1 3.50 . . 0.56 . . 1 182 TYR CG 1 182 TYR C . 19564 1 stop_ save_ save_3Jcgn _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 3Jcgn _Coupling_constant_list.Entry_ID 19564 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 4 '2D 1H-15N HSQC' . . . 19564 2 5 '2D 1H-13C HSQC' . . . 19564 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JCGN . 1 1 2 2 VAL CG1 C 13 1 . 1 1 2 2 VAL N N 15 1 1.18 . . 0.22 . . 1 1 VAL CG1 1 1 VAL N . 19564 2 2 3JCGN . 1 1 2 2 VAL CG2 C 13 1 . 1 1 2 2 VAL N N 15 1 0.50 . . 0.67 . . 1 1 VAL CG2 1 1 VAL N . 19564 2 3 3JCGN . 1 1 8 8 ILE CG2 C 13 1 . 1 1 8 8 ILE N N 15 1 0.90 . . 1.38 . . 1 7 ILE CG2 1 7 ILE N . 19564 2 4 3JCGN . 1 1 9 9 VAL CG1 C 13 1 . 1 1 9 9 VAL N N 15 1 1.40 . . 0.80 . . 1 8 VAL CG1 1 8 VAL N . 19564 2 5 3JCGN . 1 1 9 9 VAL CG2 C 13 1 . 1 1 9 9 VAL N N 15 1 1.22 . . 1.08 . . 1 8 VAL CG2 1 8 VAL N . 19564 2 6 3JCGN . 1 1 11 11 VAL CG1 C 13 1 . 1 1 11 11 VAL N N 15 1 0.00 . . 1.03 . . 1 10 VAL CG1 1 10 VAL N . 19564 2 7 3JCGN . 1 1 11 11 VAL CG2 C 13 1 . 1 1 11 11 VAL N N 15 1 0.91 . . 0.81 . . 1 10 VAL CG2 1 10 VAL N . 19564 2 8 3JCGN . 1 1 17 17 ILE CG2 C 13 1 . 1 1 17 17 ILE N N 15 1 0.00 . . 0.69 . . 1 16 ILE CG2 1 16 ILE N . 19564 2 9 3JCGN . 1 1 32 32 PHE CG C 13 1 . 1 1 32 32 PHE N N 15 1 0.30 . . 0.47 . . 1 31 PHE CG 1 31 PHE N . 19564 2 10 3JCGN . 1 1 34 34 TYR CG C 13 1 . 1 1 34 34 TYR N N 15 1 2.72 . . 0.28 . . 1 33 TYR CG 1 33 TYR N . 19564 2 11 3JCGN . 1 1 35 35 PHE CG C 13 1 . 1 1 35 35 PHE N N 15 1 2.47 . . 1.69 . . 1 34 PHE CG 1 34 PHE N . 19564 2 12 3JCGN . 1 1 39 39 THR CG2 C 13 1 . 1 1 39 39 THR N N 15 1 0.00 . . 0.00 . . 1 38 THR CG2 1 38 THR N . 19564 2 13 3JCGN . 1 1 40 40 THR CG2 C 13 1 . 1 1 40 40 THR N N 15 1 0.53 . . 0.52 . . 1 39 THR CG2 1 39 THR N . 19564 2 14 3JCGN . 1 1 41 41 THR CG2 C 13 1 . 1 1 41 41 THR N N 15 1 1.27 . . 1.25 . . 1 40 THR CG2 1 40 THR N . 19564 2 15 3JCGN . 1 1 44 44 VAL CG1 C 13 1 . 1 1 44 44 VAL N N 15 1 1.58 . . 0.38 . . 1 43 VAL CG1 1 43 VAL N . 19564 2 16 3JCGN . 1 1 44 44 VAL CG2 C 13 1 . 1 1 44 44 VAL N N 15 1 0.57 . . 0.53 . . 1 43 VAL CG2 1 43 VAL N . 19564 2 17 3JCGN . 1 1 51 51 VAL CG1 C 13 1 . 1 1 51 51 VAL N N 15 1 1.12 . . 0.93 . . 1 50 VAL CG1 1 50 VAL N . 19564 2 18 3JCGN . 1 1 51 51 VAL CG2 C 13 1 . 1 1 51 51 VAL N N 15 1 0.88 . . 0.24 . . 1 50 VAL CG2 1 50 VAL N . 19564 2 19 3JCGN . 1 1 52 52 ILE CG2 C 13 1 . 1 1 52 52 ILE N N 15 1 1.71 . . 0.70 . . 1 51 ILE CG2 1 51 ILE N . 19564 2 20 3JCGN . 1 1 58 58 TRP CG C 13 1 . 1 1 58 58 TRP N N 15 1 2.89 . . 0.51 . . 1 57 TRP CG 1 57 TRP N . 19564 2 21 3JCGN . 1 1 59 59 PHE CG C 13 1 . 1 1 59 59 PHE N N 15 1 0.62 . . 0.84 . . 1 58 PHE CG 1 58 PHE N . 19564 2 22 3JCGN . 1 1 61 61 ILE CG2 C 13 1 . 1 1 61 61 ILE N N 15 1 1.44 . . 1.63 . . 1 60 ILE CG2 1 60 ILE N . 19564 2 23 3JCGN . 1 1 72 72 ILE CG2 C 13 1 . 1 1 72 72 ILE N N 15 1 2.49 . . 0.54 . . 1 71 ILE CG2 1 71 ILE N . 19564 2 24 3JCGN . 1 1 75 75 VAL CG1 C 13 1 . 1 1 75 75 VAL N N 15 1 1.49 . . 1.36 . . 1 74 VAL CG1 1 74 VAL N . 19564 2 25 3JCGN . 1 1 75 75 VAL CG2 C 13 1 . 1 1 75 75 VAL N N 15 1 0.00 . . 0.85 . . 1 74 VAL CG2 1 74 VAL N . 19564 2 26 3JCGN . 1 1 88 88 HIS CG C 13 1 . 1 1 88 88 HIS N N 15 1 0.58 . . 0.90 . . 1 87 HIS CG 1 87 HIS N . 19564 2 27 3JCGN . 1 1 89 89 PHE CG C 13 1 . 1 1 89 89 PHE N N 15 1 0.87 . . 0.73 . . 1 88 PHE CG 1 88 PHE N . 19564 2 28 3JCGN . 1 1 101 101 THR CG2 C 13 1 . 1 1 101 101 THR N N 15 1 1.37 . . 1.19 . . 1 100 THR CG2 1 100 THR N . 19564 2 29 3JCGN . 1 1 110 110 VAL CG1 C 13 1 . 1 1 110 110 VAL N N 15 1 1.93 . . 0.20 . . 1 109 VAL CG1 1 109 VAL N . 19564 2 30 3JCGN . 1 1 110 110 VAL CG2 C 13 1 . 1 1 110 110 VAL N N 15 1 0.15 . . 0.73 . . 1 109 VAL CG2 1 109 VAL N . 19564 2 31 3JCGN . 1 1 113 113 VAL CG1 C 13 1 . 1 1 113 113 VAL N N 15 1 1.97 . . 0.99 . . 1 112 VAL CG1 1 112 VAL N . 19564 2 32 3JCGN . 1 1 113 113 VAL CG2 C 13 1 . 1 1 113 113 VAL N N 15 1 0.44 . . 0.76 . . 1 112 VAL CG2 1 112 VAL N . 19564 2 33 3JCGN . 1 1 114 114 TRP CG C 13 1 . 1 1 114 114 TRP N N 15 1 0.24 . . 0.35 . . 1 113 TRP CG 1 113 TRP N . 19564 2 34 3JCGN . 1 1 115 115 ILE CG2 C 13 1 . 1 1 115 115 ILE N N 15 1 1.85 . . 0.63 . . 1 114 ILE CG2 1 114 ILE N . 19564 2 35 3JCGN . 1 1 116 116 VAL CG1 C 13 1 . 1 1 116 116 VAL N N 15 1 0.87 . . 1.51 . . 1 115 VAL CG1 1 115 VAL N . 19564 2 36 3JCGN . 1 1 116 116 VAL CG2 C 13 1 . 1 1 116 116 VAL N N 15 1 0.00 . . 0.95 . . 1 115 VAL CG2 1 115 VAL N . 19564 2 37 3JCGN . 1 1 121 121 VAL CG1 C 13 1 . 1 1 121 121 VAL N N 15 1 1.66 . . 0.63 . . 1 120 VAL CG1 1 120 VAL N . 19564 2 38 3JCGN . 1 1 122 122 TYR CG C 13 1 . 1 1 122 122 TYR N N 15 1 0.60 . . 0.85 . . 1 121 TYR CG 1 121 TYR N . 19564 2 39 3JCGN . 1 1 128 128 HIS CG C 13 1 . 1 1 128 128 HIS N N 15 1 2.29 . . 0.16 . . 1 127 HIS CG 1 127 HIS N . 19564 2 40 3JCGN . 1 1 131 131 HIS CG C 13 1 . 1 1 131 131 HIS N N 15 1 2.40 . . 0.42 . . 1 130 HIS CG 1 130 HIS N . 19564 2 41 3JCGN . 1 1 135 135 PHE CG C 13 1 . 1 1 135 135 PHE N N 15 1 0.42 . . 0.58 . . 1 134 PHE CG 1 134 PHE N . 19564 2 42 3JCGN . 1 1 136 136 VAL CG1 C 13 1 . 1 1 136 136 VAL N N 15 1 2.17 . . 0.67 . . 1 135 VAL CG1 1 135 VAL N . 19564 2 43 3JCGN . 1 1 136 136 VAL CG2 C 13 1 . 1 1 136 136 VAL N N 15 1 0.00 . . 0.67 . . 1 135 VAL CG2 1 135 VAL N . 19564 2 44 3JCGN . 1 1 137 137 THR CG2 C 13 1 . 1 1 137 137 THR N N 15 1 1.63 . . 1.42 . . 1 136 THR CG2 1 136 THR N . 19564 2 45 3JCGN . 1 1 139 139 ILE CG2 C 13 1 . 1 1 139 139 ILE N N 15 1 1.27 . . 1.12 . . 1 138 ILE CG2 1 138 ILE N . 19564 2 46 3JCGN . 1 1 143 143 PHE CG C 13 1 . 1 1 143 143 PHE N N 15 1 0.57 . . 0.52 . . 1 142 PHE CG 1 142 PHE N . 19564 2 47 3JCGN . 1 1 147 147 THR CG2 C 13 1 . 1 1 147 147 THR N N 15 1 1.25 . . 0.22 . . 1 146 THR CG2 1 146 THR N . 19564 2 48 3JCGN . 1 1 148 148 PHE CG C 13 1 . 1 1 148 148 PHE N N 15 1 0.77 . . 0.75 . . 1 147 PHE CG 1 147 PHE N . 19564 2 49 3JCGN . 1 1 149 149 PHE CG C 13 1 . 1 1 149 149 PHE N N 15 1 2.76 . . 0.37 . . 1 148 PHE CG 1 148 PHE N . 19564 2 50 3JCGN . 1 1 152 152 ILE CG2 C 13 1 . 1 1 152 152 ILE N N 15 1 2.22 . . 0.26 . . 1 151 ILE CG2 1 151 ILE N . 19564 2 51 3JCGN . 1 1 157 157 TYR CG C 13 1 . 1 1 157 157 TYR N N 15 1 0.40 . . 0.59 . . 1 156 TYR CG 1 156 TYR N . 19564 2 52 3JCGN . 1 1 163 163 TYR CG C 13 1 . 1 1 163 163 TYR N N 15 1 2.07 . . 0.15 . . 1 162 TYR CG 1 162 TYR N . 19564 2 53 3JCGN . 1 1 166 166 VAL CG1 C 13 1 . 1 1 166 166 VAL N N 15 1 1.59 . . 1.38 . . 1 165 VAL CG1 1 165 VAL N . 19564 2 54 3JCGN . 1 1 166 166 VAL CG2 C 13 1 . 1 1 166 166 VAL N N 15 1 1.15 . . 0.90 . . 1 165 VAL CG2 1 165 VAL N . 19564 2 55 3JCGN . 1 1 170 170 VAL CG1 C 13 1 . 1 1 170 170 VAL N N 15 1 1.97 . . 0.19 . . 1 169 VAL CG1 1 169 VAL N . 19564 2 56 3JCGN . 1 1 176 176 ILE CG2 C 13 1 . 1 1 176 176 ILE N N 15 1 2.39 . . 0.36 . . 1 175 ILE CG2 1 175 ILE N . 19564 2 57 3JCGN . 1 1 178 178 TYR CG C 13 1 . 1 1 178 178 TYR N N 15 1 0.75 . . 0.70 . . 1 177 TYR CG 1 177 TYR N . 19564 2 58 3JCGN . 1 1 180 180 PHE CG C 13 1 . 1 1 180 180 PHE N N 15 1 1.18 . . 0.42 . . 1 179 PHE CG 1 179 PHE N . 19564 2 59 3JCGN . 1 1 182 182 VAL CG1 C 13 1 . 1 1 182 182 VAL N N 15 1 1.43 . . 1.33 . . 1 181 VAL CG1 1 181 VAL N . 19564 2 60 3JCGN . 1 1 182 182 VAL CG2 C 13 1 . 1 1 182 182 VAL N N 15 1 1.25 . . 0.60 . . 1 181 VAL CG2 1 181 VAL N . 19564 2 61 3JCGN . 1 1 183 183 TYR CG C 13 1 . 1 1 183 183 TYR N N 15 1 0.18 . . 0.41 . . 1 182 TYR CG 1 182 TYR N . 19564 2 stop_ save_