data_19567 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19567 _Entry.Title ; chemical shift assignments and 3Jcgn & 3Jcgc' scalar couplings for human dihdyrofolate reductase bound to NADP+ and folate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-18 _Entry.Accession_date 2013-10-18 _Entry.Last_release_date 2016-04-04 _Entry.Original_release_date 2016-04-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Peter Wright . E. . . 19567 2 Gira Bhabha . . . . 19567 3 Lisa Tuttle . M. . . 19567 4 Gerard Kroon . J. . . 19567 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19567 coupling_constants 2 19567 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 418 19567 '15N chemical shifts' 172 19567 '1H chemical shifts' 442 19567 'coupling constants' 123 19567 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 . 19567 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19563 'DHFR bound to folate' 19567 BMRB 19564 'DHFR bound to THF' 19567 BMRB 19565 'DHFR bound to NADP+ and THF' 19567 BMRB 19566 'DHFR bound to NADPH' 19567 PDB 4M6K 'Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and folate' 19567 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19567 _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. . . 19567 1 2 'H. Jane' Dyson . . . . 19567 1 3 Peter Wright . E. . . 19567 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 19567 _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. . . 19567 2 2 H. Dyson . Jane . . 19567 2 3 Peter Wright . E. . . 19567 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19567 _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 1 $DHFR A . yes native no no . . . 19567 1 2 DHFR_2 1 $DHFR A . yes native no no . . . 19567 1 3 NADP+ 2 $entity_NDP B . no native no no . . . 19567 1 4 Folate 3 $entity_FOL C . no native no no . . . 19567 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 19567 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 4M6K . DHFR . . . . . . . . . . . . . . 19567 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 19567 1 2 1 VAL . 19567 1 3 2 GLY . 19567 1 4 3 SER . 19567 1 5 4 LEU . 19567 1 6 5 ASN . 19567 1 7 6 CYS . 19567 1 8 7 ILE . 19567 1 9 8 VAL . 19567 1 10 9 ALA . 19567 1 11 10 VAL . 19567 1 12 11 SER . 19567 1 13 12 GLN . 19567 1 14 13 ASN . 19567 1 15 14 MET . 19567 1 16 15 GLY . 19567 1 17 16 ILE . 19567 1 18 17 GLY . 19567 1 19 18 LYS . 19567 1 20 19 ASN . 19567 1 21 20 GLY . 19567 1 22 21 ASP . 19567 1 23 22 LEU . 19567 1 24 23 PRO . 19567 1 25 24 TRP . 19567 1 26 25 PRO . 19567 1 27 26 PRO . 19567 1 28 27 LEU . 19567 1 29 28 ARG . 19567 1 30 29 ASN . 19567 1 31 30 GLU . 19567 1 32 31 PHE . 19567 1 33 32 ARG . 19567 1 34 33 TYR . 19567 1 35 34 PHE . 19567 1 36 35 GLN . 19567 1 37 36 ARG . 19567 1 38 37 MET . 19567 1 39 38 THR . 19567 1 40 39 THR . 19567 1 41 40 THR . 19567 1 42 41 SER . 19567 1 43 42 SER . 19567 1 44 43 VAL . 19567 1 45 44 GLU . 19567 1 46 45 GLY . 19567 1 47 46 LYS . 19567 1 48 47 GLN . 19567 1 49 48 ASN . 19567 1 50 49 LEU . 19567 1 51 50 VAL . 19567 1 52 51 ILE . 19567 1 53 52 MET . 19567 1 54 53 GLY . 19567 1 55 54 LYS . 19567 1 56 55 LYS . 19567 1 57 56 THR . 19567 1 58 57 TRP . 19567 1 59 58 PHE . 19567 1 60 59 SER . 19567 1 61 60 ILE . 19567 1 62 61 PRO . 19567 1 63 62 GLU . 19567 1 64 63 LYS . 19567 1 65 64 ASN . 19567 1 66 65 ARG . 19567 1 67 66 PRO . 19567 1 68 67 LEU . 19567 1 69 68 LYS . 19567 1 70 69 GLY . 19567 1 71 70 ARG . 19567 1 72 71 ILE . 19567 1 73 72 ASN . 19567 1 74 73 LEU . 19567 1 75 74 VAL . 19567 1 76 75 LEU . 19567 1 77 76 SER . 19567 1 78 77 ARG . 19567 1 79 78 GLU . 19567 1 80 79 LEU . 19567 1 81 80 LYS . 19567 1 82 81 GLU . 19567 1 83 82 PRO . 19567 1 84 83 PRO . 19567 1 85 84 GLN . 19567 1 86 85 GLY . 19567 1 87 86 ALA . 19567 1 88 87 HIS . 19567 1 89 88 PHE . 19567 1 90 89 LEU . 19567 1 91 90 SER . 19567 1 92 91 ARG . 19567 1 93 92 SER . 19567 1 94 93 LEU . 19567 1 95 94 ASP . 19567 1 96 95 ASP . 19567 1 97 96 ALA . 19567 1 98 97 LEU . 19567 1 99 98 LYS . 19567 1 100 99 LEU . 19567 1 101 100 THR . 19567 1 102 101 GLU . 19567 1 103 102 GLN . 19567 1 104 103 PRO . 19567 1 105 104 GLU . 19567 1 106 105 LEU . 19567 1 107 106 ALA . 19567 1 108 107 ASN . 19567 1 109 108 LYS . 19567 1 110 109 VAL . 19567 1 111 110 ASP . 19567 1 112 111 MET . 19567 1 113 112 VAL . 19567 1 114 113 TRP . 19567 1 115 114 ILE . 19567 1 116 115 VAL . 19567 1 117 116 GLY . 19567 1 118 117 GLY . 19567 1 119 118 SER . 19567 1 120 119 SER . 19567 1 121 120 VAL . 19567 1 122 121 TYR . 19567 1 123 122 LYS . 19567 1 124 123 GLU . 19567 1 125 124 ALA . 19567 1 126 125 MET . 19567 1 127 126 ASN . 19567 1 128 127 HIS . 19567 1 129 128 PRO . 19567 1 130 129 GLY . 19567 1 131 130 HIS . 19567 1 132 131 LEU . 19567 1 133 132 LYS . 19567 1 134 133 LEU . 19567 1 135 134 PHE . 19567 1 136 135 VAL . 19567 1 137 136 THR . 19567 1 138 137 ARG . 19567 1 139 138 ILE . 19567 1 140 139 MET . 19567 1 141 140 GLN . 19567 1 142 141 ASP . 19567 1 143 142 PHE . 19567 1 144 143 GLU . 19567 1 145 144 SER . 19567 1 146 145 ASP . 19567 1 147 146 THR . 19567 1 148 147 PHE . 19567 1 149 148 PHE . 19567 1 150 149 PRO . 19567 1 151 150 GLU . 19567 1 152 151 ILE . 19567 1 153 152 ASP . 19567 1 154 153 LEU . 19567 1 155 154 GLU . 19567 1 156 155 LYS . 19567 1 157 156 TYR . 19567 1 158 157 LYS . 19567 1 159 158 LEU . 19567 1 160 159 LEU . 19567 1 161 160 PRO . 19567 1 162 161 GLU . 19567 1 163 162 TYR . 19567 1 164 163 PRO . 19567 1 165 164 GLY . 19567 1 166 165 VAL . 19567 1 167 166 LEU . 19567 1 168 167 SER . 19567 1 169 168 ASP . 19567 1 170 169 VAL . 19567 1 171 170 GLN . 19567 1 172 171 GLU . 19567 1 173 172 GLU . 19567 1 174 173 LYS . 19567 1 175 174 GLY . 19567 1 176 175 ILE . 19567 1 177 176 LYS . 19567 1 178 177 TYR . 19567 1 179 178 LYS . 19567 1 180 179 PHE . 19567 1 181 180 GLU . 19567 1 182 181 VAL . 19567 1 183 182 TYR . 19567 1 184 183 GLU . 19567 1 185 184 LYS . 19567 1 186 185 ASN . 19567 1 187 186 ASP . 19567 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 19567 1 . VAL 2 2 19567 1 . GLY 3 3 19567 1 . SER 4 4 19567 1 . LEU 5 5 19567 1 . ASN 6 6 19567 1 . CYS 7 7 19567 1 . ILE 8 8 19567 1 . VAL 9 9 19567 1 . ALA 10 10 19567 1 . VAL 11 11 19567 1 . SER 12 12 19567 1 . GLN 13 13 19567 1 . ASN 14 14 19567 1 . MET 15 15 19567 1 . GLY 16 16 19567 1 . ILE 17 17 19567 1 . GLY 18 18 19567 1 . LYS 19 19 19567 1 . ASN 20 20 19567 1 . GLY 21 21 19567 1 . ASP 22 22 19567 1 . LEU 23 23 19567 1 . PRO 24 24 19567 1 . TRP 25 25 19567 1 . PRO 26 26 19567 1 . PRO 27 27 19567 1 . LEU 28 28 19567 1 . ARG 29 29 19567 1 . ASN 30 30 19567 1 . GLU 31 31 19567 1 . PHE 32 32 19567 1 . ARG 33 33 19567 1 . TYR 34 34 19567 1 . PHE 35 35 19567 1 . GLN 36 36 19567 1 . ARG 37 37 19567 1 . MET 38 38 19567 1 . THR 39 39 19567 1 . THR 40 40 19567 1 . THR 41 41 19567 1 . SER 42 42 19567 1 . SER 43 43 19567 1 . VAL 44 44 19567 1 . GLU 45 45 19567 1 . GLY 46 46 19567 1 . LYS 47 47 19567 1 . GLN 48 48 19567 1 . ASN 49 49 19567 1 . LEU 50 50 19567 1 . VAL 51 51 19567 1 . ILE 52 52 19567 1 . MET 53 53 19567 1 . GLY 54 54 19567 1 . LYS 55 55 19567 1 . LYS 56 56 19567 1 . THR 57 57 19567 1 . TRP 58 58 19567 1 . PHE 59 59 19567 1 . SER 60 60 19567 1 . ILE 61 61 19567 1 . PRO 62 62 19567 1 . GLU 63 63 19567 1 . LYS 64 64 19567 1 . ASN 65 65 19567 1 . ARG 66 66 19567 1 . PRO 67 67 19567 1 . LEU 68 68 19567 1 . LYS 69 69 19567 1 . GLY 70 70 19567 1 . ARG 71 71 19567 1 . ILE 72 72 19567 1 . ASN 73 73 19567 1 . LEU 74 74 19567 1 . VAL 75 75 19567 1 . LEU 76 76 19567 1 . SER 77 77 19567 1 . ARG 78 78 19567 1 . GLU 79 79 19567 1 . LEU 80 80 19567 1 . LYS 81 81 19567 1 . GLU 82 82 19567 1 . PRO 83 83 19567 1 . PRO 84 84 19567 1 . GLN 85 85 19567 1 . GLY 86 86 19567 1 . ALA 87 87 19567 1 . HIS 88 88 19567 1 . PHE 89 89 19567 1 . LEU 90 90 19567 1 . SER 91 91 19567 1 . ARG 92 92 19567 1 . SER 93 93 19567 1 . LEU 94 94 19567 1 . ASP 95 95 19567 1 . ASP 96 96 19567 1 . ALA 97 97 19567 1 . LEU 98 98 19567 1 . LYS 99 99 19567 1 . LEU 100 100 19567 1 . THR 101 101 19567 1 . GLU 102 102 19567 1 . GLN 103 103 19567 1 . PRO 104 104 19567 1 . GLU 105 105 19567 1 . LEU 106 106 19567 1 . ALA 107 107 19567 1 . ASN 108 108 19567 1 . LYS 109 109 19567 1 . VAL 110 110 19567 1 . ASP 111 111 19567 1 . MET 112 112 19567 1 . VAL 113 113 19567 1 . TRP 114 114 19567 1 . ILE 115 115 19567 1 . VAL 116 116 19567 1 . GLY 117 117 19567 1 . GLY 118 118 19567 1 . SER 119 119 19567 1 . SER 120 120 19567 1 . VAL 121 121 19567 1 . TYR 122 122 19567 1 . LYS 123 123 19567 1 . GLU 124 124 19567 1 . ALA 125 125 19567 1 . MET 126 126 19567 1 . ASN 127 127 19567 1 . HIS 128 128 19567 1 . PRO 129 129 19567 1 . GLY 130 130 19567 1 . HIS 131 131 19567 1 . LEU 132 132 19567 1 . LYS 133 133 19567 1 . LEU 134 134 19567 1 . PHE 135 135 19567 1 . VAL 136 136 19567 1 . THR 137 137 19567 1 . ARG 138 138 19567 1 . ILE 139 139 19567 1 . MET 140 140 19567 1 . GLN 141 141 19567 1 . ASP 142 142 19567 1 . PHE 143 143 19567 1 . GLU 144 144 19567 1 . SER 145 145 19567 1 . ASP 146 146 19567 1 . THR 147 147 19567 1 . PHE 148 148 19567 1 . PHE 149 149 19567 1 . PRO 150 150 19567 1 . GLU 151 151 19567 1 . ILE 152 152 19567 1 . ASP 153 153 19567 1 . LEU 154 154 19567 1 . GLU 155 155 19567 1 . LYS 156 156 19567 1 . TYR 157 157 19567 1 . LYS 158 158 19567 1 . LEU 159 159 19567 1 . LEU 160 160 19567 1 . PRO 161 161 19567 1 . GLU 162 162 19567 1 . TYR 163 163 19567 1 . PRO 164 164 19567 1 . GLY 165 165 19567 1 . VAL 166 166 19567 1 . LEU 167 167 19567 1 . SER 168 168 19567 1 . ASP 169 169 19567 1 . VAL 170 170 19567 1 . GLN 171 171 19567 1 . GLU 172 172 19567 1 . GLU 173 173 19567 1 . LYS 174 174 19567 1 . GLY 175 175 19567 1 . ILE 176 176 19567 1 . LYS 177 177 19567 1 . TYR 178 178 19567 1 . LYS 179 179 19567 1 . PHE 180 180 19567 1 . GLU 181 181 19567 1 . VAL 182 182 19567 1 . TYR 183 183 19567 1 . GLU 184 184 19567 1 . LYS 185 185 19567 1 . ASN 186 186 19567 1 . ASP 187 187 19567 1 stop_ save_ save_entity_NDP _Entity.Sf_category entity _Entity.Sf_framecode entity_NDP _Entity.Entry_ID 19567 _Entity.ID 2 _Entity.BMRB_code NDP _Entity.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _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 745.421 _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 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 19567 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 19567 2 NDP 'Three letter code' 19567 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 NDP $chem_comp_NDP 19567 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 NDP C1B 19567 2 2 1 NDP C1D 19567 2 3 1 NDP C2A 19567 2 4 1 NDP C2B 19567 2 5 1 NDP C2D 19567 2 6 1 NDP C2N 19567 2 7 1 NDP C3B 19567 2 8 1 NDP C3D 19567 2 9 1 NDP C3N 19567 2 10 1 NDP C4A 19567 2 11 1 NDP C4B 19567 2 12 1 NDP C4D 19567 2 13 1 NDP C4N 19567 2 14 1 NDP C5A 19567 2 15 1 NDP C5B 19567 2 16 1 NDP C5D 19567 2 17 1 NDP C5N 19567 2 18 1 NDP C6A 19567 2 19 1 NDP C6N 19567 2 20 1 NDP C7N 19567 2 21 1 NDP C8A 19567 2 22 1 NDP H1B 19567 2 23 1 NDP H1D 19567 2 24 1 NDP H21N 19567 2 25 1 NDP H2A 19567 2 26 1 NDP H2B 19567 2 27 1 NDP H2D 19567 2 28 1 NDP H2N 19567 2 29 1 NDP H3B 19567 2 30 1 NDP H3D 19567 2 31 1 NDP H41N 19567 2 32 1 NDP H42N 19567 2 33 1 NDP H4B 19567 2 34 1 NDP H4D 19567 2 35 1 NDP H51A 19567 2 36 1 NDP H51N 19567 2 37 1 NDP H52A 19567 2 38 1 NDP H52N 19567 2 39 1 NDP H5N 19567 2 40 1 NDP H61A 19567 2 41 1 NDP H62A 19567 2 42 1 NDP H6N 19567 2 43 1 NDP H71N 19567 2 44 1 NDP H72N 19567 2 45 1 NDP H8A 19567 2 46 1 NDP HO2N 19567 2 47 1 NDP HO3A 19567 2 48 1 NDP HO3N 19567 2 49 1 NDP HOA2 19567 2 50 1 NDP HOP2 19567 2 51 1 NDP HOP3 19567 2 52 1 NDP N1A 19567 2 53 1 NDP N1N 19567 2 54 1 NDP N3A 19567 2 55 1 NDP N6A 19567 2 56 1 NDP N7A 19567 2 57 1 NDP N7N 19567 2 58 1 NDP N9A 19567 2 59 1 NDP O1A 19567 2 60 1 NDP O1N 19567 2 61 1 NDP O1X 19567 2 62 1 NDP O2A 19567 2 63 1 NDP O2B 19567 2 64 1 NDP O2D 19567 2 65 1 NDP O2N 19567 2 66 1 NDP O2X 19567 2 67 1 NDP O3 19567 2 68 1 NDP O3B 19567 2 69 1 NDP O3D 19567 2 70 1 NDP O3X 19567 2 71 1 NDP O4B 19567 2 72 1 NDP O4D 19567 2 73 1 NDP O5B 19567 2 74 1 NDP O5D 19567 2 75 1 NDP O7N 19567 2 76 1 NDP P2B 19567 2 77 1 NDP PA 19567 2 78 1 NDP PN 19567 2 stop_ save_ save_entity_FOL _Entity.Sf_category entity _Entity.Sf_framecode entity_FOL _Entity.Entry_ID 19567 _Entity.ID 3 _Entity.BMRB_code FOL _Entity.Name 'FOLIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 441.397 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FOLIC ACID' BMRB 19567 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FOLIC ACID' BMRB 19567 3 FOL 'Three letter code' 19567 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 FOL $chem_comp_FOL 19567 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 FOL C 19567 3 2 1 FOL C11 19567 3 3 1 FOL C12 19567 3 4 1 FOL C13 19567 3 5 1 FOL C14 19567 3 6 1 FOL C15 19567 3 7 1 FOL C16 19567 3 8 1 FOL C2 19567 3 9 1 FOL C4 19567 3 10 1 FOL C4A 19567 3 11 1 FOL C6 19567 3 12 1 FOL C7 19567 3 13 1 FOL C8A 19567 3 14 1 FOL C9 19567 3 15 1 FOL CA 19567 3 16 1 FOL CB 19567 3 17 1 FOL CD 19567 3 18 1 FOL CG 19567 3 19 1 FOL CT 19567 3 20 1 FOL H12 19567 3 21 1 FOL H13 19567 3 22 1 FOL H15 19567 3 23 1 FOL H16 19567 3 24 1 FOL H7 19567 3 25 1 FOL H91 19567 3 26 1 FOL H92 19567 3 27 1 FOL HA 19567 3 28 1 FOL HB1 19567 3 29 1 FOL HB2 19567 3 30 1 FOL HG1 19567 3 31 1 FOL HG2 19567 3 32 1 FOL HN 19567 3 33 1 FOL HN0 19567 3 34 1 FOL HN1 19567 3 35 1 FOL HN21 19567 3 36 1 FOL HN22 19567 3 37 1 FOL HO2 19567 3 38 1 FOL HOE2 19567 3 39 1 FOL N 19567 3 40 1 FOL N1 19567 3 41 1 FOL N10 19567 3 42 1 FOL N3 19567 3 43 1 FOL N5 19567 3 44 1 FOL N8 19567 3 45 1 FOL NA2 19567 3 46 1 FOL O 19567 3 47 1 FOL O1 19567 3 48 1 FOL O2 19567 3 49 1 FOL O4 19567 3 50 1 FOL OE1 19567 3 51 1 FOL OE2 19567 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19567 _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 . . . . . . . . . . . . . 19567 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 19567 _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 . . . 19567 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NDP _Chem_comp.Entry_ID 19567 _Chem_comp.ID NDP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NDP _Chem_comp.PDB_code NDP _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 NDP _Chem_comp.Number_atoms_all 78 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C21 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.421 _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 1DGF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ACFIXJIJDZMPPO-NNYOXOHSSA-N InChIKey InChI 1.03 19567 NDP ; InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 19567 NDP ; NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O ; SMILES_CANONICAL CACTVS 3.341 19567 NDP NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 19567 NDP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19567 NDP ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19567 NDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19567 NDP 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 PA PA PA AP . P . . S 0 . . . 1 no no . . . . 14.861 . 11.692 . 80.503 . -1.275 0.043 -0.038 1 . 19567 NDP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 14.841 . 12.028 . 81.946 . -1.710 -1.293 -0.500 2 . 19567 NDP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 15.549 . 10.473 . 80.008 . -2.565 0.915 0.371 3 . 19567 NDP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 15.390 . 12.960 . 79.658 . -0.479 0.787 -1.223 4 . 19567 NDP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 15.048 . 14.291 . 80.053 . -1.385 0.901 -2.322 5 . 19567 NDP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 15.898 . 15.228 . 79.208 . -0.687 1.603 -3.489 6 . 19567 NDP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 15.467 . 16.583 . 79.405 . 0.439 0.824 -3.924 7 . 19567 NDP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 17.372 . 15.169 . 79.595 . -1.654 1.723 -4.682 8 . 19567 NDP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.120 . 14.349 . 78.693 . -1.863 3.094 -5.029 9 . 19567 NDP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 17.842 . 16.619 . 79.536 . -0.927 0.977 -5.832 10 . 19567 NDP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.974 . 16.882 . 78.682 . -1.073 1.680 -7.068 11 . 19567 NDP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 16.607 . 17.414 . 79.124 . 0.546 1.001 -5.353 12 . 19567 NDP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 16.449 . 18.688 . 79.870 . 1.304 -0.099 -5.954 13 . 19567 NDP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 16.645 . 18.917 . 81.183 . 1.388 -1.374 -5.479 14 . 19567 NDP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 16.316 . 20.173 . 81.516 . 2.145 -2.090 -6.259 15 . 19567 NDP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 15.904 . 20.700 . 80.370 . 2.594 -1.322 -7.280 16 . 19567 NDP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 15.427 . 22.002 . 80.198 . 3.422 -1.544 -8.394 17 . 19567 NDP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 15.438 . 22.917 . 81.172 . 3.976 -2.791 -8.627 18 . 19567 NDP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 15.048 . 22.316 . 78.931 . 3.659 -0.530 -9.219 19 . 19567 NDP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 15.134 . 21.440 . 77.919 . 3.134 0.662 -9.005 20 . 19567 NDP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 15.591 . 20.197 . 78.097 . 2.354 0.916 -7.976 21 . 19567 NDP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 15.981 . 19.802 . 79.324 . 2.056 -0.037 -7.100 22 . 19567 NDP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 13.327 . 11.628 . 80.057 . -0.309 -0.118 1.238 23 . 19567 NDP PN PN PN NP . P . . S 0 . . . 1 no no . . . . 12.528 . 11.132 . 78.764 . -1.165 -0.865 2.378 24 . 19567 NDP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.486 . 10.811 . 77.681 . -2.352 -0.049 2.718 25 . 19567 NDP O2N O2N O2N NO2 . O . . N 0 . . . 1 no no . . . . 11.586 . 10.083 . 79.201 . -1.640 -2.304 1.835 26 . 19567 NDP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 11.722 . 12.466 . 78.364 . -0.255 -1.061 3.692 27 . 19567 NDP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 10.803 . 13.113 . 79.263 . -1.066 -1.726 4.661 28 . 19567 NDP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 10.675 . 14.572 . 78.840 . -0.257 -1.944 5.941 29 . 19567 NDP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 11.988 . 15.188 . 78.828 . 0.150 -0.676 6.500 30 . 19567 NDP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 10.133 . 14.710 . 77.427 . -1.136 -2.592 7.033 31 . 19567 NDP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 8.701 . 14.684 . 77.373 . -0.916 -4.003 7.081 32 . 19567 NDP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 10.734 . 16.055 . 77.007 . -0.661 -1.924 8.345 33 . 19567 NDP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 9.893 . 17.147 . 77.361 . -0.136 -2.903 9.244 34 . 19567 NDP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 12.058 . 16.172 . 77.760 . 0.446 -0.949 7.887 35 . 19567 NDP N1N N1N N1N NN1 . N . . N 0 . . . 1 no no . . . . 13.254 . 15.953 . 76.900 . 0.394 0.286 8.672 36 . 19567 NDP C2N C2N C2N NC2 . C . . N 0 . . . 1 no no . . . . 13.460 . 14.684 . 76.332 . 1.485 0.682 9.394 37 . 19567 NDP C3N C3N C3N NC3 . C . . N 0 . . . 1 no no . . . . 14.497 . 14.477 . 75.434 . 1.592 1.952 9.826 38 . 19567 NDP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 14.570 . 13.149 . 74.676 . 2.727 2.334 10.580 39 . 19567 NDP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 15.195 . 13.084 . 73.617 . 3.594 1.517 10.831 40 . 19567 NDP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 13.875 . 12.134 . 75.201 . 2.848 3.602 11.019 41 . 19567 NDP C4N C4N C4N NC4 . C . . N 0 . . . 1 no no . . . . 15.372 . 15.535 . 75.135 . 0.528 2.970 9.530 42 . 19567 NDP C5N C5N C5N NC5 . C . . N 0 . . . 1 no no . . . . 15.197 . 16.797 . 75.724 . -0.737 2.307 9.075 43 . 19567 NDP C6N C6N C6N NC6 . C . . N 0 . . . 1 no no . . . . 14.129 . 17.013 . 76.594 . -0.762 1.053 8.683 44 . 19567 NDP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 20.498 . 16.705 . 79.233 . -1.639 0.622 -8.141 45 . 19567 NDP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 20.729 . 15.259 . 78.980 . -2.944 0.099 -7.677 46 . 19567 NDP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 20.487 . 17.102 . 80.666 . -1.829 1.351 -9.564 47 . 19567 NDP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 21.297 . 17.612 . 78.377 . -0.597 -0.594 -8.296 48 . 19567 NDP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 15.561 . 10.257 . 79.082 . -2.238 1.777 0.665 49 . 19567 NDP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 13.955 . 14.504 . 79.983 . -1.703 -0.093 -2.635 50 . 19567 NDP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 15.155 . 14.466 . 81.148 . -2.256 1.481 -2.017 51 . 19567 NDP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 15.777 . 14.903 . 78.148 . -0.355 2.594 -3.179 52 . 19567 NDP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 17.519 . 14.715 . 80.602 . -2.604 1.239 -4.454 53 . 19567 NDP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 19.038 . 14.312 . 78.934 . -2.317 3.505 -4.281 54 . 19567 NDP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 18.244 . 16.917 . 80.532 . -1.290 -0.046 -5.924 55 . 19567 NDP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 16.706 . 17.682 . 78.046 . 1.011 1.958 -5.588 56 . 19567 NDP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 17.027 . 18.168 . 81.897 . 0.898 -1.737 -4.588 57 . 19567 NDP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 15.089 . 23.867 . 81.046 . 4.545 -2.932 -9.399 58 . 19567 NDP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 16.396 . 22.986 . 81.514 . 3.795 -3.524 -8.018 59 . 19567 NDP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 14.819 . 21.751 . 76.908 . 3.354 1.459 -9.700 60 . 19567 NDP H21N H21N H21N NH21 . H . . N 0 . . . 0 no no . . . . 11.111 . 9.788 . 78.433 . -0.838 -2.803 1.626 61 . 19567 NDP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 9.818 . 12.593 . 79.320 . -1.388 -2.690 4.267 62 . 19567 NDP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 11.094 . 12.998 . 80.333 . -1.941 -1.115 4.884 63 . 19567 NDP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 9.980 . 15.056 . 79.565 . 0.614 -2.566 5.737 64 . 19567 NDP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 10.407 . 13.867 . 76.750 . -2.189 -2.377 6.853 65 . 19567 NDP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 8.362 . 14.770 . 76.489 . -1.489 -4.352 7.777 66 . 19567 NDP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 10.861 . 16.092 . 75.899 . -1.480 -1.377 8.813 67 . 19567 NDP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 10.265 . 17.981 . 77.100 . -0.857 -3.514 9.444 68 . 19567 NDP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 12.186 . 17.209 . 78.147 . 1.426 -1.417 7.981 69 . 19567 NDP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 12.799 . 13.840 . 76.594 . 2.266 -0.028 9.619 70 . 19567 NDP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 13.357 . 12.187 . 76.078 . 3.626 3.864 11.535 71 . 19567 NDP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 13.923 . 11.249 . 74.695 . 2.159 4.254 10.815 72 . 19567 NDP H41N H41N H41N NH41 . H . . N 0 . . . 0 no no . . . . 16.413 . 15.195 . 75.342 . 0.325 3.556 10.426 73 . 19567 NDP H42N H42N H42N NH42 . H . . N 0 . . . 0 no no . . . . 15.393 . 15.667 . 74.028 . 0.888 3.634 8.743 74 . 19567 NDP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 15.898 . 17.618 . 75.503 . -1.656 2.876 9.075 75 . 19567 NDP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 13.977 . 18.012 . 77.035 . -1.695 0.614 8.363 76 . 19567 NDP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 21.375 . 16.998 . 80.987 . -2.169 0.684 -10.176 77 . 19567 NDP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 22.185 . 17.508 . 78.698 . 0.236 -0.211 -8.599 78 . 19567 NDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 19567 NDP 2 . SING PA O2A no N 2 . 19567 NDP 3 . SING PA O5B no N 3 . 19567 NDP 4 . SING PA O3 no N 4 . 19567 NDP 5 . SING O2A HOA2 no N 5 . 19567 NDP 6 . SING O5B C5B no N 6 . 19567 NDP 7 . SING C5B C4B no N 7 . 19567 NDP 8 . SING C5B H51A no N 8 . 19567 NDP 9 . SING C5B H52A no N 9 . 19567 NDP 10 . SING C4B O4B no N 10 . 19567 NDP 11 . SING C4B C3B no N 11 . 19567 NDP 12 . SING C4B H4B no N 12 . 19567 NDP 13 . SING O4B C1B no N 13 . 19567 NDP 14 . SING C3B O3B no N 14 . 19567 NDP 15 . SING C3B C2B no N 15 . 19567 NDP 16 . SING C3B H3B no N 16 . 19567 NDP 17 . SING O3B HO3A no N 17 . 19567 NDP 18 . SING C2B O2B no N 18 . 19567 NDP 19 . SING C2B C1B no N 19 . 19567 NDP 20 . SING C2B H2B no N 20 . 19567 NDP 21 . SING O2B P2B no N 21 . 19567 NDP 22 . SING C1B N9A no N 22 . 19567 NDP 23 . SING C1B H1B no N 23 . 19567 NDP 24 . SING N9A C8A yes N 24 . 19567 NDP 25 . SING N9A C4A yes N 25 . 19567 NDP 26 . DOUB C8A N7A yes N 26 . 19567 NDP 27 . SING C8A H8A no N 27 . 19567 NDP 28 . SING N7A C5A yes N 28 . 19567 NDP 29 . SING C5A C6A yes N 29 . 19567 NDP 30 . DOUB C5A C4A yes N 30 . 19567 NDP 31 . SING C6A N6A no N 31 . 19567 NDP 32 . DOUB C6A N1A yes N 32 . 19567 NDP 33 . SING N6A H61A no N 33 . 19567 NDP 34 . SING N6A H62A no N 34 . 19567 NDP 35 . SING N1A C2A yes N 35 . 19567 NDP 36 . DOUB C2A N3A yes N 36 . 19567 NDP 37 . SING C2A H2A no N 37 . 19567 NDP 38 . SING N3A C4A yes N 38 . 19567 NDP 39 . SING O3 PN no N 39 . 19567 NDP 40 . DOUB PN O1N no N 40 . 19567 NDP 41 . SING PN O2N no N 41 . 19567 NDP 42 . SING PN O5D no N 42 . 19567 NDP 43 . SING O2N H21N no N 43 . 19567 NDP 44 . SING O5D C5D no N 44 . 19567 NDP 45 . SING C5D C4D no N 45 . 19567 NDP 46 . SING C5D H51N no N 46 . 19567 NDP 47 . SING C5D H52N no N 47 . 19567 NDP 48 . SING C4D O4D no N 48 . 19567 NDP 49 . SING C4D C3D no N 49 . 19567 NDP 50 . SING C4D H4D no N 50 . 19567 NDP 51 . SING O4D C1D no N 51 . 19567 NDP 52 . SING C3D O3D no N 52 . 19567 NDP 53 . SING C3D C2D no N 53 . 19567 NDP 54 . SING C3D H3D no N 54 . 19567 NDP 55 . SING O3D HO3N no N 55 . 19567 NDP 56 . SING C2D O2D no N 56 . 19567 NDP 57 . SING C2D C1D no N 57 . 19567 NDP 58 . SING C2D H2D no N 58 . 19567 NDP 59 . SING O2D HO2N no N 59 . 19567 NDP 60 . SING C1D N1N no N 60 . 19567 NDP 61 . SING C1D H1D no N 61 . 19567 NDP 62 . SING N1N C2N no N 62 . 19567 NDP 63 . SING N1N C6N no N 63 . 19567 NDP 64 . DOUB C2N C3N no N 64 . 19567 NDP 65 . SING C2N H2N no N 65 . 19567 NDP 66 . SING C3N C7N no N 66 . 19567 NDP 67 . SING C3N C4N no N 67 . 19567 NDP 68 . DOUB C7N O7N no N 68 . 19567 NDP 69 . SING C7N N7N no N 69 . 19567 NDP 70 . SING N7N H71N no N 70 . 19567 NDP 71 . SING N7N H72N no N 71 . 19567 NDP 72 . SING C4N C5N no N 72 . 19567 NDP 73 . SING C4N H41N no N 73 . 19567 NDP 74 . SING C4N H42N no N 74 . 19567 NDP 75 . DOUB C5N C6N no N 75 . 19567 NDP 76 . SING C5N H5N no N 76 . 19567 NDP 77 . SING C6N H6N no N 77 . 19567 NDP 78 . DOUB P2B O1X no N 78 . 19567 NDP 79 . SING P2B O2X no N 79 . 19567 NDP 80 . SING P2B O3X no N 80 . 19567 NDP 81 . SING O2X HOP2 no N 81 . 19567 NDP 82 . SING O3X HOP3 no N 82 . 19567 NDP stop_ save_ save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 19567 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4CD2 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; InChI InChI 1.03 19567 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 19567 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 19567 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 19567 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 19567 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 19567 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19567 FOL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19567 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19567 FOL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 19567 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 19567 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 19567 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 19567 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 19567 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 19567 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 19567 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 19567 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 19567 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 19567 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 19567 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 19567 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 19567 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 19567 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 19567 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 19567 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 19567 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 19567 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 19567 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 19567 FOL C C C C . C . . N 0 . . . 1 no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 19567 FOL O O O O . O . . N 0 . . . 1 no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 19567 FOL N N N N . N . . N 0 . . . 1 no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 19567 FOL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 19567 FOL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 19567 FOL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 19567 FOL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 19567 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 19567 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 19567 FOL CT CT CT CT . C . . N 0 . . . 1 no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 19567 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 19567 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 19567 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 19567 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 19567 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 19567 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 19567 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 19567 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 19567 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 19567 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 19567 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 19567 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 19567 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 19567 FOL HN HN HN HN . H . . N 0 . . . 1 no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 19567 FOL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 19567 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 19567 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 19567 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 19567 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 19567 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 19567 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 19567 FOL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 19567 FOL 2 . SING N1 C8A yes N 2 . 19567 FOL 3 . SING N1 HN1 no N 3 . 19567 FOL 4 . SING C2 NA2 no N 4 . 19567 FOL 5 . DOUB C2 N3 yes N 5 . 19567 FOL 6 . SING NA2 HN21 no N 6 . 19567 FOL 7 . SING NA2 HN22 no N 7 . 19567 FOL 8 . SING N3 C4 yes N 8 . 19567 FOL 9 . DOUB C4 O4 no N 9 . 19567 FOL 10 . SING C4 C4A yes N 10 . 19567 FOL 11 . SING C4A N5 yes N 11 . 19567 FOL 12 . DOUB C4A C8A yes N 12 . 19567 FOL 13 . DOUB N5 C6 yes N 13 . 19567 FOL 14 . SING C6 C7 yes N 14 . 19567 FOL 15 . SING C6 C9 no N 15 . 19567 FOL 16 . DOUB C7 N8 yes N 16 . 19567 FOL 17 . SING C7 H7 no N 17 . 19567 FOL 18 . SING N8 C8A yes N 18 . 19567 FOL 19 . SING C9 N10 no N 19 . 19567 FOL 20 . SING C9 H91 no N 20 . 19567 FOL 21 . SING C9 H92 no N 21 . 19567 FOL 22 . SING N10 C14 no N 22 . 19567 FOL 23 . SING N10 HN0 no N 23 . 19567 FOL 24 . DOUB C11 C12 yes N 24 . 19567 FOL 25 . SING C11 C16 yes N 25 . 19567 FOL 26 . SING C11 C no N 26 . 19567 FOL 27 . SING C12 C13 yes N 27 . 19567 FOL 28 . SING C12 H12 no N 28 . 19567 FOL 29 . DOUB C13 C14 yes N 29 . 19567 FOL 30 . SING C13 H13 no N 30 . 19567 FOL 31 . SING C14 C15 yes N 31 . 19567 FOL 32 . DOUB C15 C16 yes N 32 . 19567 FOL 33 . SING C15 H15 no N 33 . 19567 FOL 34 . SING C16 H16 no N 34 . 19567 FOL 35 . DOUB C O no N 35 . 19567 FOL 36 . SING C N no N 36 . 19567 FOL 37 . SING N CA no N 37 . 19567 FOL 38 . SING N HN no N 38 . 19567 FOL 39 . SING CA CB no N 39 . 19567 FOL 40 . SING CA CT no N 40 . 19567 FOL 41 . SING CA HA no N 41 . 19567 FOL 42 . SING CB CG no N 42 . 19567 FOL 43 . SING CB HB1 no N 43 . 19567 FOL 44 . SING CB HB2 no N 44 . 19567 FOL 45 . SING CG CD no N 45 . 19567 FOL 46 . SING CG HG1 no N 46 . 19567 FOL 47 . SING CG HG2 no N 47 . 19567 FOL 48 . DOUB CD OE1 no N 48 . 19567 FOL 49 . SING CD OE2 no N 49 . 19567 FOL 50 . SING OE2 HOE2 no N 50 . 19567 FOL 51 . DOUB CT O1 no N 51 . 19567 FOL 52 . SING CT O2 no N 52 . 19567 FOL 53 . SING O2 HO2 no N 53 . 19567 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19567 _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 . . . . 19567 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19567 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19567 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 19567 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19567 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19567 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19567 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19567 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 19567 _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 19567 1 pH 6.5 . pH 19567 1 pressure 1 . atm 19567 1 temperature 298 . K 19567 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19567 _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' . . 19567 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19567 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 19567 _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 19567 _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 19567 _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 . . . 19567 1 2 spectrometer_2 Bruker DRX . 600 . . . 19567 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 19567 _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 . . . . . . . . . . . . . . . . . . . . . 19567 1 2 '3D HNCA' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19567 1 3 '3D HNCO' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19567 1 4 '3D HNCACB' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19567 1 5 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19567 1 6 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19567 1 7 '3D 1H-13C NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19567 1 8 '3D 1H-15N TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19567 1 9 '3D HCCH-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19567 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 19567 _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 19567 _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 . . . . . 19567 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19567 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19567 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 19567 _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' . . . 19567 1 2 '3D HNCA' . . . 19567 1 3 '3D HNCO' . . . 19567 1 4 '3D HNCACB' . . . 19567 1 7 '3D 1H-13C NOESY' . . . 19567 1 8 '3D 1H-15N TOCSY' . . . 19567 1 9 '3D HCCH-COSY' . . . 19567 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 2.074 0.03 . 1 . . . . 0 MET HE . 19567 1 2 . 1 1 1 1 MET HE2 H 1 2.074 0.03 . 1 . . . . 0 MET HE . 19567 1 3 . 1 1 1 1 MET HE3 H 1 2.074 0.03 . 1 . . . . 0 MET HE . 19567 1 4 . 1 1 1 1 MET CE C 13 16.850 0.25 . 1 . . . . 0 MET CE . 19567 1 5 . 1 1 2 2 VAL HG11 H 1 1.063 0.03 . 2 . . . . 1 VAL HG1 . 19567 1 6 . 1 1 2 2 VAL HG12 H 1 1.063 0.03 . 2 . . . . 1 VAL HG1 . 19567 1 7 . 1 1 2 2 VAL HG13 H 1 1.063 0.03 . 2 . . . . 1 VAL HG1 . 19567 1 8 . 1 1 2 2 VAL HG21 H 1 1.044 0.03 . 2 . . . . 1 VAL HG2 . 19567 1 9 . 1 1 2 2 VAL HG22 H 1 1.044 0.03 . 2 . . . . 1 VAL HG2 . 19567 1 10 . 1 1 2 2 VAL HG23 H 1 1.044 0.03 . 2 . . . . 1 VAL HG2 . 19567 1 11 . 1 1 2 2 VAL CA C 13 60.856 0.25 . 1 . . . . 1 VAL CA . 19567 1 12 . 1 1 2 2 VAL CB C 13 31.756 0.25 . 1 . . . . 1 VAL CB . 19567 1 13 . 1 1 2 2 VAL CG1 C 13 20.533 0.25 . 1 . . . . 1 VAL CG1 . 19567 1 14 . 1 1 2 2 VAL CG2 C 13 20.048 0.25 . 1 . . . . 1 VAL CG2 . 19567 1 15 . 1 1 3 3 GLY H H 1 8.937 0.03 . 1 . . . . 2 GLY H . 19567 1 16 . 1 1 3 3 GLY CA C 13 45.181 0.25 . 1 . . . . 2 GLY CA . 19567 1 17 . 1 1 3 3 GLY N N 15 113.756 0.15 . 1 . . . . 2 GLY N . 19567 1 18 . 1 1 4 4 SER H H 1 7.835 0.03 . 1 . . . . 3 SER H . 19567 1 19 . 1 1 4 4 SER CA C 13 57.662 0.25 . 1 . . . . 3 SER CA . 19567 1 20 . 1 1 4 4 SER CB C 13 63.828 0.25 . 1 . . . . 3 SER CB . 19567 1 21 . 1 1 4 4 SER N N 15 114.177 0.15 . 1 . . . . 3 SER N . 19567 1 22 . 1 1 5 5 LEU H H 1 8.435 0.03 . 1 . . . . 4 LEU H . 19567 1 23 . 1 1 5 5 LEU CA C 13 54.000 0.25 . 1 . . . . 4 LEU CA . 19567 1 24 . 1 1 5 5 LEU CB C 13 43.013 0.25 . 1 . . . . 4 LEU CB . 19567 1 25 . 1 1 5 5 LEU N N 15 124.162 0.15 . 1 . . . . 4 LEU N . 19567 1 26 . 1 1 6 6 ASN H H 1 7.861 0.03 . 1 . . . . 5 ASN H . 19567 1 27 . 1 1 6 6 ASN CA C 13 51.164 0.25 . 1 . . . . 5 ASN CA . 19567 1 28 . 1 1 6 6 ASN CB C 13 41.353 0.25 . 1 . . . . 5 ASN CB . 19567 1 29 . 1 1 6 6 ASN N N 15 120.928 0.15 . 1 . . . . 5 ASN N . 19567 1 30 . 1 1 7 7 CYS H H 1 9.405 0.03 . 1 . . . . 6 CYS H . 19567 1 31 . 1 1 7 7 CYS CA C 13 56.967 0.25 . 1 . . . . 6 CYS CA . 19567 1 32 . 1 1 7 7 CYS CB C 13 31.223 0.25 . 1 . . . . 6 CYS CB . 19567 1 33 . 1 1 7 7 CYS N N 15 118.256 0.15 . 1 . . . . 6 CYS N . 19567 1 34 . 1 1 8 8 ILE H H 1 9.167 0.03 . 1 . . . . 7 ILE H . 19567 1 35 . 1 1 8 8 ILE HG21 H 1 1.498 0.03 . 1 . . . . 7 ILE HG2 . 19567 1 36 . 1 1 8 8 ILE HG22 H 1 1.498 0.03 . 1 . . . . 7 ILE HG2 . 19567 1 37 . 1 1 8 8 ILE HG23 H 1 1.498 0.03 . 1 . . . . 7 ILE HG2 . 19567 1 38 . 1 1 8 8 ILE HD11 H 1 0.610 0.03 . 1 . . . . 7 ILE HD . 19567 1 39 . 1 1 8 8 ILE HD12 H 1 0.610 0.03 . 1 . . . . 7 ILE HD . 19567 1 40 . 1 1 8 8 ILE HD13 H 1 0.610 0.03 . 1 . . . . 7 ILE HD . 19567 1 41 . 1 1 8 8 ILE CA C 13 59.220 0.25 . 1 . . . . 7 ILE CA . 19567 1 42 . 1 1 8 8 ILE CB C 13 41.603 0.25 . 1 . . . . 7 ILE CB . 19567 1 43 . 1 1 8 8 ILE CG2 C 13 17.020 0.25 . 1 . . . . 7 ILE CG2 . 19567 1 44 . 1 1 8 8 ILE CD1 C 13 14.474 0.25 . 1 . . . . 7 ILE CD . 19567 1 45 . 1 1 8 8 ILE N N 15 124.162 0.15 . 1 . . . . 7 ILE N . 19567 1 46 . 1 1 9 9 VAL H H 1 8.937 0.03 . 1 . . . . 8 VAL H . 19567 1 47 . 1 1 9 9 VAL HG11 H 1 -0.093 0.03 . 2 . . . . 8 VAL HG1 . 19567 1 48 . 1 1 9 9 VAL HG12 H 1 -0.093 0.03 . 2 . . . . 8 VAL HG1 . 19567 1 49 . 1 1 9 9 VAL HG13 H 1 -0.093 0.03 . 2 . . . . 8 VAL HG1 . 19567 1 50 . 1 1 9 9 VAL HG21 H 1 0.508 0.03 . 2 . . . . 8 VAL HG2 . 19567 1 51 . 1 1 9 9 VAL HG22 H 1 0.508 0.03 . 2 . . . . 8 VAL HG2 . 19567 1 52 . 1 1 9 9 VAL HG23 H 1 0.508 0.03 . 2 . . . . 8 VAL HG2 . 19567 1 53 . 1 1 9 9 VAL CA C 13 60.540 0.25 . 1 . . . . 8 VAL CA . 19567 1 54 . 1 1 9 9 VAL CB C 13 34.571 0.25 . 1 . . . . 8 VAL CB . 19567 1 55 . 1 1 9 9 VAL CG1 C 13 18.337 0.25 . 1 . . . . 8 VAL CG1 . 19567 1 56 . 1 1 9 9 VAL CG2 C 13 21.308 0.25 . 1 . . . . 8 VAL CG2 . 19567 1 57 . 1 1 9 9 VAL N N 15 125.568 0.15 . 1 . . . . 8 VAL N . 19567 1 58 . 1 1 10 10 ALA H H 1 8.585 0.03 . 1 . . . . 9 ALA H . 19567 1 59 . 1 1 10 10 ALA HB1 H 1 1.434 0.03 . 1 . . . . 9 ALA HB . 19567 1 60 . 1 1 10 10 ALA HB2 H 1 1.434 0.03 . 1 . . . . 9 ALA HB . 19567 1 61 . 1 1 10 10 ALA HB3 H 1 1.434 0.03 . 1 . . . . 9 ALA HB . 19567 1 62 . 1 1 10 10 ALA CA C 13 50.793 0.25 . 1 . . . . 9 ALA CA . 19567 1 63 . 1 1 10 10 ALA CB C 13 20.921 0.25 . 1 . . . . 9 ALA CB . 19567 1 64 . 1 1 10 10 ALA N N 15 128.662 0.15 . 1 . . . . 9 ALA N . 19567 1 65 . 1 1 11 11 VAL H H 1 9.140 0.03 . 1 . . . . 10 VAL H . 19567 1 66 . 1 1 11 11 VAL HG11 H 1 0.616 0.03 . 2 . . . . 10 VAL HG1 . 19567 1 67 . 1 1 11 11 VAL HG12 H 1 0.616 0.03 . 2 . . . . 10 VAL HG1 . 19567 1 68 . 1 1 11 11 VAL HG13 H 1 0.616 0.03 . 2 . . . . 10 VAL HG1 . 19567 1 69 . 1 1 11 11 VAL HG21 H 1 0.867 0.03 . 2 . . . . 10 VAL HG2 . 19567 1 70 . 1 1 11 11 VAL HG22 H 1 0.867 0.03 . 2 . . . . 10 VAL HG2 . 19567 1 71 . 1 1 11 11 VAL HG23 H 1 0.867 0.03 . 2 . . . . 10 VAL HG2 . 19567 1 72 . 1 1 11 11 VAL CA C 13 57.627 0.25 . 1 . . . . 10 VAL CA . 19567 1 73 . 1 1 11 11 VAL CB C 13 35.015 0.25 . 1 . . . . 10 VAL CB . 19567 1 74 . 1 1 11 11 VAL CG1 C 13 21.513 0.25 . 1 . . . . 10 VAL CG1 . 19567 1 75 . 1 1 11 11 VAL CG2 C 13 21.291 0.25 . 1 . . . . 10 VAL CG2 . 19567 1 76 . 1 1 11 11 VAL N N 15 117.552 0.15 . 1 . . . . 10 VAL N . 19567 1 77 . 1 1 12 12 SER H H 1 9.061 0.03 . 1 . . . . 11 SER H . 19567 1 78 . 1 1 12 12 SER CA C 13 58.353 0.25 . 1 . . . . 11 SER CA . 19567 1 79 . 1 1 12 12 SER CB C 13 64.890 0.25 . 1 . . . . 11 SER CB . 19567 1 80 . 1 1 12 12 SER N N 15 117.131 0.15 . 1 . . . . 11 SER N . 19567 1 81 . 1 1 13 13 GLN H H 1 8.170 0.03 . 1 . . . . 12 GLN H . 19567 1 82 . 1 1 13 13 GLN CA C 13 58.965 0.25 . 1 . . . . 12 GLN CA . 19567 1 83 . 1 1 13 13 GLN CB C 13 28.514 0.25 . 1 . . . . 12 GLN CB . 19567 1 84 . 1 1 13 13 GLN N N 15 123.037 0.15 . 1 . . . . 12 GLN N . 19567 1 85 . 1 1 14 14 ASN H H 1 9.140 0.03 . 1 . . . . 13 ASN H . 19567 1 86 . 1 1 14 14 ASN CA C 13 52.626 0.25 . 1 . . . . 13 ASN CA . 19567 1 87 . 1 1 14 14 ASN CB C 13 34.713 0.25 . 1 . . . . 13 ASN CB . 19567 1 88 . 1 1 14 14 ASN N N 15 112.349 0.15 . 1 . . . . 13 ASN N . 19567 1 89 . 1 1 15 15 MET H H 1 8.170 0.03 . 1 . . . . 14 MET H . 19567 1 90 . 1 1 15 15 MET HE1 H 1 2.233 0.03 . 1 . . . . 14 MET HE . 19567 1 91 . 1 1 15 15 MET HE2 H 1 2.233 0.03 . 1 . . . . 14 MET HE . 19567 1 92 . 1 1 15 15 MET HE3 H 1 2.233 0.03 . 1 . . . . 14 MET HE . 19567 1 93 . 1 1 15 15 MET CA C 13 55.203 0.25 . 1 . . . . 14 MET CA . 19567 1 94 . 1 1 15 15 MET CB C 13 26.214 0.25 . 1 . . . . 14 MET CB . 19567 1 95 . 1 1 15 15 MET CE C 13 18.511 0.25 . 1 . . . . 14 MET CE . 19567 1 96 . 1 1 15 15 MET N N 15 110.943 0.15 . 1 . . . . 14 MET N . 19567 1 97 . 1 1 16 16 GLY H H 1 8.144 0.03 . 1 . . . . 15 GLY H . 19567 1 98 . 1 1 16 16 GLY CA C 13 45.198 0.25 . 1 . . . . 15 GLY CA . 19567 1 99 . 1 1 16 16 GLY N N 15 107.568 0.15 . 1 . . . . 15 GLY N . 19567 1 100 . 1 1 17 17 ILE H H 1 8.788 0.03 . 1 . . . . 16 ILE H . 19567 1 101 . 1 1 17 17 ILE HG21 H 1 1.020 0.03 . 1 . . . . 16 ILE HG2 . 19567 1 102 . 1 1 17 17 ILE HG22 H 1 1.020 0.03 . 1 . . . . 16 ILE HG2 . 19567 1 103 . 1 1 17 17 ILE HG23 H 1 1.020 0.03 . 1 . . . . 16 ILE HG2 . 19567 1 104 . 1 1 17 17 ILE HD11 H 1 0.271 0.03 . 1 . . . . 16 ILE HD . 19567 1 105 . 1 1 17 17 ILE HD12 H 1 0.271 0.03 . 1 . . . . 16 ILE HD . 19567 1 106 . 1 1 17 17 ILE HD13 H 1 0.271 0.03 . 1 . . . . 16 ILE HD . 19567 1 107 . 1 1 17 17 ILE CA C 13 59.480 0.25 . 1 . . . . 16 ILE CA . 19567 1 108 . 1 1 17 17 ILE CB C 13 41.458 0.25 . 1 . . . . 16 ILE CB . 19567 1 109 . 1 1 17 17 ILE CG2 C 13 18.906 0.25 . 1 . . . . 16 ILE CG2 . 19567 1 110 . 1 1 17 17 ILE CD1 C 13 13.554 0.25 . 1 . . . . 16 ILE CD . 19567 1 111 . 1 1 17 17 ILE N N 15 107.849 0.15 . 1 . . . . 16 ILE N . 19567 1 112 . 1 1 18 18 GLY H H 1 7.447 0.03 . 1 . . . . 17 GLY H . 19567 1 113 . 1 1 18 18 GLY CA C 13 44.330 0.25 . 1 . . . . 17 GLY CA . 19567 1 114 . 1 1 18 18 GLY N N 15 110.099 0.15 . 1 . . . . 17 GLY N . 19567 1 115 . 1 1 19 19 LYS H H 1 8.999 0.03 . 1 . . . . 18 LYS H . 19567 1 116 . 1 1 19 19 LYS CA C 13 55.693 0.25 . 1 . . . . 18 LYS CA . 19567 1 117 . 1 1 19 19 LYS CB C 13 33.830 0.25 . 1 . . . . 18 LYS CB . 19567 1 118 . 1 1 19 19 LYS N N 15 123.037 0.15 . 1 . . . . 18 LYS N . 19567 1 119 . 1 1 20 20 ASN H H 1 10.781 0.03 . 1 . . . . 19 ASN H . 19567 1 120 . 1 1 20 20 ASN CA C 13 53.783 0.25 . 1 . . . . 19 ASN CA . 19567 1 121 . 1 1 20 20 ASN CB C 13 36.945 0.25 . 1 . . . . 19 ASN CB . 19567 1 122 . 1 1 20 20 ASN N N 15 130.912 0.15 . 1 . . . . 19 ASN N . 19567 1 123 . 1 1 21 21 GLY H H 1 9.573 0.03 . 1 . . . . 20 GLY H . 19567 1 124 . 1 1 21 21 GLY CA C 13 45.508 0.25 . 1 . . . . 20 GLY CA . 19567 1 125 . 1 1 21 21 GLY N N 15 105.459 0.15 . 1 . . . . 20 GLY N . 19567 1 126 . 1 1 22 22 ASP H H 1 7.756 0.03 . 1 . . . . 21 ASP H . 19567 1 127 . 1 1 22 22 ASP CA C 13 50.912 0.25 . 1 . . . . 21 ASP CA . 19567 1 128 . 1 1 22 22 ASP CB C 13 44.220 0.25 . 1 . . . . 21 ASP CB . 19567 1 129 . 1 1 22 22 ASP N N 15 120.646 0.15 . 1 . . . . 21 ASP N . 19567 1 130 . 1 1 23 23 LEU H H 1 9.925 0.03 . 1 . . . . 22 LEU H . 19567 1 131 . 1 1 23 23 LEU CA C 13 52.783 0.25 . 1 . . . . 22 LEU CA . 19567 1 132 . 1 1 23 23 LEU CB C 13 39.137 0.25 . 1 . . . . 22 LEU CB . 19567 1 133 . 1 1 23 23 LEU N N 15 124.021 0.15 . 1 . . . . 22 LEU N . 19567 1 134 . 1 1 28 28 LEU H H 1 8.505 0.03 . 1 . . . . 27 LEU H . 19567 1 135 . 1 1 28 28 LEU HD11 H 1 0.097 0.03 . 2 . . . . 27 LEU HD1 . 19567 1 136 . 1 1 28 28 LEU HD12 H 1 0.097 0.03 . 2 . . . . 27 LEU HD1 . 19567 1 137 . 1 1 28 28 LEU HD13 H 1 0.097 0.03 . 2 . . . . 27 LEU HD1 . 19567 1 138 . 1 1 28 28 LEU HD21 H 1 0.655 0.03 . 2 . . . . 27 LEU HD2 . 19567 1 139 . 1 1 28 28 LEU HD22 H 1 0.655 0.03 . 2 . . . . 27 LEU HD2 . 19567 1 140 . 1 1 28 28 LEU HD23 H 1 0.655 0.03 . 2 . . . . 27 LEU HD2 . 19567 1 141 . 1 1 28 28 LEU CA C 13 52.679 0.25 . 1 . . . . 27 LEU CA . 19567 1 142 . 1 1 28 28 LEU CB C 13 40.379 0.25 . 1 . . . . 27 LEU CB . 19567 1 143 . 1 1 28 28 LEU CD1 C 13 25.485 0.25 . 1 . . . . 27 LEU CD1 . 19567 1 144 . 1 1 28 28 LEU CD2 C 13 23.390 0.25 . 1 . . . . 27 LEU CD2 . 19567 1 145 . 1 1 28 28 LEU N N 15 128.100 0.15 . 1 . . . . 27 LEU N . 19567 1 146 . 1 1 29 29 ARG H H 1 8.646 0.03 . 1 . . . . 28 ARG H . 19567 1 147 . 1 1 29 29 ARG CA C 13 59.634 0.25 . 1 . . . . 28 ARG CA . 19567 1 148 . 1 1 29 29 ARG CB C 13 29.772 0.25 . 1 . . . . 28 ARG CB . 19567 1 149 . 1 1 29 29 ARG N N 15 124.303 0.15 . 1 . . . . 28 ARG N . 19567 1 150 . 1 1 30 30 ASN H H 1 11.248 0.03 . 1 . . . . 29 ASN H . 19567 1 151 . 1 1 30 30 ASN CA C 13 55.251 0.25 . 1 . . . . 29 ASN CA . 19567 1 152 . 1 1 30 30 ASN CB C 13 36.338 0.25 . 1 . . . . 29 ASN CB . 19567 1 153 . 1 1 30 30 ASN N N 15 121.209 0.15 . 1 . . . . 29 ASN N . 19567 1 154 . 1 1 31 31 GLU H H 1 7.579 0.03 . 1 . . . . 30 GLU H . 19567 1 155 . 1 1 31 31 GLU CA C 13 61.215 0.25 . 1 . . . . 30 GLU CA . 19567 1 156 . 1 1 31 31 GLU CB C 13 30.701 0.25 . 1 . . . . 30 GLU CB . 19567 1 157 . 1 1 31 31 GLU N N 15 131.193 0.15 . 1 . . . . 30 GLU N . 19567 1 158 . 1 1 32 32 PHE H H 1 8.311 0.03 . 1 . . . . 31 PHE H . 19567 1 159 . 1 1 32 32 PHE CA C 13 58.609 0.25 . 1 . . . . 31 PHE CA . 19567 1 160 . 1 1 32 32 PHE CB C 13 37.377 0.25 . 1 . . . . 31 PHE CB . 19567 1 161 . 1 1 32 32 PHE N N 15 116.709 0.15 . 1 . . . . 31 PHE N . 19567 1 162 . 1 1 33 33 ARG H H 1 8.126 0.03 . 1 . . . . 32 ARG H . 19567 1 163 . 1 1 33 33 ARG CA C 13 58.558 0.25 . 1 . . . . 32 ARG CA . 19567 1 164 . 1 1 33 33 ARG CB C 13 28.869 0.25 . 1 . . . . 32 ARG CB . 19567 1 165 . 1 1 33 33 ARG N N 15 118.537 0.15 . 1 . . . . 32 ARG N . 19567 1 166 . 1 1 34 34 TYR H H 1 7.782 0.03 . 1 . . . . 33 TYR H . 19567 1 167 . 1 1 34 34 TYR CA C 13 61.265 0.25 . 1 . . . . 33 TYR CA . 19567 1 168 . 1 1 34 34 TYR CB C 13 36.808 0.25 . 1 . . . . 33 TYR CB . 19567 1 169 . 1 1 34 34 TYR N N 15 124.021 0.15 . 1 . . . . 33 TYR N . 19567 1 170 . 1 1 35 35 PHE H H 1 8.320 0.03 . 1 . . . . 34 PHE H . 19567 1 171 . 1 1 35 35 PHE CA C 13 61.241 0.25 . 1 . . . . 34 PHE CA . 19567 1 172 . 1 1 35 35 PHE CB C 13 37.097 0.25 . 1 . . . . 34 PHE CB . 19567 1 173 . 1 1 35 35 PHE N N 15 121.068 0.15 . 1 . . . . 34 PHE N . 19567 1 174 . 1 1 36 36 GLN H H 1 9.043 0.03 . 1 . . . . 35 GLN H . 19567 1 175 . 1 1 36 36 GLN CA C 13 59.095 0.25 . 1 . . . . 35 GLN CA . 19567 1 176 . 1 1 36 36 GLN CB C 13 28.884 0.25 . 1 . . . . 35 GLN CB . 19567 1 177 . 1 1 36 36 GLN N N 15 122.896 0.15 . 1 . . . . 35 GLN N . 19567 1 178 . 1 1 37 37 ARG H H 1 8.646 0.03 . 1 . . . . 36 ARG H . 19567 1 179 . 1 1 37 37 ARG CA C 13 59.326 0.25 . 1 . . . . 36 ARG CA . 19567 1 180 . 1 1 37 37 ARG CB C 13 29.246 0.25 . 1 . . . . 36 ARG CB . 19567 1 181 . 1 1 37 37 ARG N N 15 123.037 0.15 . 1 . . . . 36 ARG N . 19567 1 182 . 1 1 38 38 MET H H 1 8.373 0.03 . 1 . . . . 37 MET H . 19567 1 183 . 1 1 38 38 MET HE1 H 1 1.828 0.03 . 1 . . . . 37 MET HE . 19567 1 184 . 1 1 38 38 MET HE2 H 1 1.828 0.03 . 1 . . . . 37 MET HE . 19567 1 185 . 1 1 38 38 MET HE3 H 1 1.828 0.03 . 1 . . . . 37 MET HE . 19567 1 186 . 1 1 38 38 MET CA C 13 55.690 0.25 . 1 . . . . 37 MET CA . 19567 1 187 . 1 1 38 38 MET CB C 13 28.912 0.25 . 1 . . . . 37 MET CB . 19567 1 188 . 1 1 38 38 MET CE C 13 17.480 0.25 . 1 . . . . 37 MET CE . 19567 1 189 . 1 1 38 38 MET N N 15 117.974 0.15 . 1 . . . . 37 MET N . 19567 1 190 . 1 1 39 39 THR H H 1 6.838 0.03 . 1 . . . . 38 THR H . 19567 1 191 . 1 1 39 39 THR HG21 H 1 -0.196 0.03 . 1 . . . . 38 THR HG2 . 19567 1 192 . 1 1 39 39 THR HG22 H 1 -0.196 0.03 . 1 . . . . 38 THR HG2 . 19567 1 193 . 1 1 39 39 THR HG23 H 1 -0.196 0.03 . 1 . . . . 38 THR HG2 . 19567 1 194 . 1 1 39 39 THR CA C 13 62.736 0.25 . 1 . . . . 38 THR CA . 19567 1 195 . 1 1 39 39 THR CB C 13 69.105 0.25 . 1 . . . . 38 THR CB . 19567 1 196 . 1 1 39 39 THR CG2 C 13 20.819 0.25 . 1 . . . . 38 THR CG2 . 19567 1 197 . 1 1 39 39 THR N N 15 102.505 0.15 . 1 . . . . 38 THR N . 19567 1 198 . 1 1 40 40 THR H H 1 7.465 0.03 . 1 . . . . 39 THR H . 19567 1 199 . 1 1 40 40 THR HG21 H 1 1.189 0.03 . 1 . . . . 39 THR HG2 . 19567 1 200 . 1 1 40 40 THR HG22 H 1 1.189 0.03 . 1 . . . . 39 THR HG2 . 19567 1 201 . 1 1 40 40 THR HG23 H 1 1.189 0.03 . 1 . . . . 39 THR HG2 . 19567 1 202 . 1 1 40 40 THR CA C 13 64.481 0.25 . 1 . . . . 39 THR CA . 19567 1 203 . 1 1 40 40 THR CB C 13 68.492 0.25 . 1 . . . . 39 THR CB . 19567 1 204 . 1 1 40 40 THR CG2 C 13 21.751 0.25 . 1 . . . . 39 THR CG2 . 19567 1 205 . 1 1 40 40 THR N N 15 115.162 0.15 . 1 . . . . 39 THR N . 19567 1 206 . 1 1 41 41 THR H H 1 7.112 0.03 . 1 . . . . 40 THR H . 19567 1 207 . 1 1 41 41 THR HG21 H 1 1.196 0.03 . 1 . . . . 40 THR HG2 . 19567 1 208 . 1 1 41 41 THR HG22 H 1 1.196 0.03 . 1 . . . . 40 THR HG2 . 19567 1 209 . 1 1 41 41 THR HG23 H 1 1.196 0.03 . 1 . . . . 40 THR HG2 . 19567 1 210 . 1 1 41 41 THR CA C 13 65.315 0.25 . 1 . . . . 40 THR CA . 19567 1 211 . 1 1 41 41 THR CB C 13 68.031 0.25 . 1 . . . . 40 THR CB . 19567 1 212 . 1 1 41 41 THR CG2 C 13 20.704 0.25 . 1 . . . . 40 THR CG2 . 19567 1 213 . 1 1 41 41 THR N N 15 117.412 0.15 . 1 . . . . 40 THR N . 19567 1 214 . 1 1 42 42 SER H H 1 8.682 0.03 . 1 . . . . 41 SER H . 19567 1 215 . 1 1 42 42 SER CA C 13 56.368 0.25 . 1 . . . . 41 SER CA . 19567 1 216 . 1 1 42 42 SER CB C 13 64.422 0.25 . 1 . . . . 41 SER CB . 19567 1 217 . 1 1 42 42 SER N N 15 126.271 0.15 . 1 . . . . 41 SER N . 19567 1 218 . 1 1 43 43 SER H H 1 9.687 0.03 . 1 . . . . 42 SER H . 19567 1 219 . 1 1 43 43 SER CA C 13 59.149 0.25 . 1 . . . . 42 SER CA . 19567 1 220 . 1 1 43 43 SER CB C 13 64.311 0.25 . 1 . . . . 42 SER CB . 19567 1 221 . 1 1 43 43 SER N N 15 121.209 0.15 . 1 . . . . 42 SER N . 19567 1 222 . 1 1 44 44 VAL H H 1 7.685 0.03 . 1 . . . . 43 VAL H . 19567 1 223 . 1 1 44 44 VAL HG11 H 1 0.940 0.03 . 2 . . . . 43 VAL HG1 . 19567 1 224 . 1 1 44 44 VAL HG12 H 1 0.940 0.03 . 2 . . . . 43 VAL HG1 . 19567 1 225 . 1 1 44 44 VAL HG13 H 1 0.940 0.03 . 2 . . . . 43 VAL HG1 . 19567 1 226 . 1 1 44 44 VAL HG21 H 1 0.909 0.03 . 2 . . . . 43 VAL HG2 . 19567 1 227 . 1 1 44 44 VAL HG22 H 1 0.909 0.03 . 2 . . . . 43 VAL HG2 . 19567 1 228 . 1 1 44 44 VAL HG23 H 1 0.909 0.03 . 2 . . . . 43 VAL HG2 . 19567 1 229 . 1 1 44 44 VAL CA C 13 60.597 0.25 . 1 . . . . 43 VAL CA . 19567 1 230 . 1 1 44 44 VAL CB C 13 33.905 0.25 . 1 . . . . 43 VAL CB . 19567 1 231 . 1 1 44 44 VAL CG1 C 13 21.127 0.25 . 1 . . . . 43 VAL CG1 . 19567 1 232 . 1 1 44 44 VAL CG2 C 13 20.465 0.25 . 1 . . . . 43 VAL CG2 . 19567 1 233 . 1 1 44 44 VAL N N 15 121.349 0.15 . 1 . . . . 43 VAL N . 19567 1 234 . 1 1 45 45 GLU H H 1 8.726 0.03 . 1 . . . . 44 GLU H . 19567 1 235 . 1 1 45 45 GLU CA C 13 57.522 0.25 . 1 . . . . 44 GLU CA . 19567 1 236 . 1 1 45 45 GLU CB C 13 28.675 0.25 . 1 . . . . 44 GLU CB . 19567 1 237 . 1 1 45 45 GLU N N 15 128.521 0.15 . 1 . . . . 44 GLU N . 19567 1 238 . 1 1 46 46 GLY H H 1 8.885 0.03 . 1 . . . . 45 GLY H . 19567 1 239 . 1 1 46 46 GLY CA C 13 44.867 0.25 . 1 . . . . 45 GLY CA . 19567 1 240 . 1 1 46 46 GLY N N 15 112.631 0.15 . 1 . . . . 45 GLY N . 19567 1 241 . 1 1 47 47 LYS H H 1 7.535 0.03 . 1 . . . . 46 LYS H . 19567 1 242 . 1 1 47 47 LYS CA C 13 54.989 0.25 . 1 . . . . 46 LYS CA . 19567 1 243 . 1 1 47 47 LYS CB C 13 35.420 0.25 . 1 . . . . 46 LYS CB . 19567 1 244 . 1 1 47 47 LYS N N 15 118.256 0.15 . 1 . . . . 46 LYS N . 19567 1 245 . 1 1 48 48 GLN H H 1 8.470 0.03 . 1 . . . . 47 GLN H . 19567 1 246 . 1 1 48 48 GLN CA C 13 53.661 0.25 . 1 . . . . 47 GLN CA . 19567 1 247 . 1 1 48 48 GLN CB C 13 33.547 0.25 . 1 . . . . 47 GLN CB . 19567 1 248 . 1 1 48 48 GLN N N 15 117.974 0.15 . 1 . . . . 47 GLN N . 19567 1 249 . 1 1 49 49 ASN H H 1 9.978 0.03 . 1 . . . . 48 ASN H . 19567 1 250 . 1 1 49 49 ASN CA C 13 51.157 0.25 . 1 . . . . 48 ASN CA . 19567 1 251 . 1 1 49 49 ASN CB C 13 38.422 0.25 . 1 . . . . 48 ASN CB . 19567 1 252 . 1 1 49 49 ASN N N 15 120.506 0.15 . 1 . . . . 48 ASN N . 19567 1 253 . 1 1 50 50 LEU H H 1 8.946 0.03 . 1 . . . . 49 LEU H . 19567 1 254 . 1 1 50 50 LEU CA C 13 53.086 0.25 . 1 . . . . 49 LEU CA . 19567 1 255 . 1 1 50 50 LEU CB C 13 45.869 0.25 . 1 . . . . 49 LEU CB . 19567 1 256 . 1 1 50 50 LEU N N 15 123.740 0.15 . 1 . . . . 49 LEU N . 19567 1 257 . 1 1 51 51 VAL H H 1 9.546 0.03 . 1 . . . . 50 VAL H . 19567 1 258 . 1 1 51 51 VAL HG11 H 1 0.990 0.03 . 2 . . . . 50 VAL HG1 . 19567 1 259 . 1 1 51 51 VAL HG12 H 1 0.990 0.03 . 2 . . . . 50 VAL HG1 . 19567 1 260 . 1 1 51 51 VAL HG13 H 1 0.990 0.03 . 2 . . . . 50 VAL HG1 . 19567 1 261 . 1 1 51 51 VAL HG21 H 1 1.014 0.03 . 2 . . . . 50 VAL HG2 . 19567 1 262 . 1 1 51 51 VAL HG22 H 1 1.014 0.03 . 2 . . . . 50 VAL HG2 . 19567 1 263 . 1 1 51 51 VAL HG23 H 1 1.014 0.03 . 2 . . . . 50 VAL HG2 . 19567 1 264 . 1 1 51 51 VAL CA C 13 58.967 0.25 . 1 . . . . 50 VAL CA . 19567 1 265 . 1 1 51 51 VAL CB C 13 32.773 0.25 . 1 . . . . 50 VAL CB . 19567 1 266 . 1 1 51 51 VAL CG1 C 13 23.053 0.25 . 1 . . . . 50 VAL CG1 . 19567 1 267 . 1 1 51 51 VAL CG2 C 13 21.484 0.25 . 1 . . . . 50 VAL CG2 . 19567 1 268 . 1 1 51 51 VAL N N 15 123.318 0.15 . 1 . . . . 50 VAL N . 19567 1 269 . 1 1 52 52 ILE H H 1 9.087 0.03 . 1 . . . . 51 ILE H . 19567 1 270 . 1 1 52 52 ILE HG21 H 1 0.635 0.03 . 1 . . . . 51 ILE HG2 . 19567 1 271 . 1 1 52 52 ILE HG22 H 1 0.635 0.03 . 1 . . . . 51 ILE HG2 . 19567 1 272 . 1 1 52 52 ILE HG23 H 1 0.635 0.03 . 1 . . . . 51 ILE HG2 . 19567 1 273 . 1 1 52 52 ILE HD11 H 1 0.638 0.03 . 1 . . . . 51 ILE HD . 19567 1 274 . 1 1 52 52 ILE HD12 H 1 0.638 0.03 . 1 . . . . 51 ILE HD . 19567 1 275 . 1 1 52 52 ILE HD13 H 1 0.638 0.03 . 1 . . . . 51 ILE HD . 19567 1 276 . 1 1 52 52 ILE CA C 13 60.153 0.25 . 1 . . . . 51 ILE CA . 19567 1 277 . 1 1 52 52 ILE CB C 13 39.804 0.25 . 1 . . . . 51 ILE CB . 19567 1 278 . 1 1 52 52 ILE CG2 C 13 16.445 0.25 . 1 . . . . 51 ILE CG2 . 19567 1 279 . 1 1 52 52 ILE CD1 C 13 14.364 0.25 . 1 . . . . 51 ILE CD . 19567 1 280 . 1 1 52 52 ILE N N 15 125.146 0.15 . 1 . . . . 51 ILE N . 19567 1 281 . 1 1 53 53 MET H H 1 8.682 0.03 . 1 . . . . 52 MET H . 19567 1 282 . 1 1 53 53 MET HE1 H 1 2.045 0.03 . 1 . . . . 52 MET HE . 19567 1 283 . 1 1 53 53 MET HE2 H 1 2.045 0.03 . 1 . . . . 52 MET HE . 19567 1 284 . 1 1 53 53 MET HE3 H 1 2.045 0.03 . 1 . . . . 52 MET HE . 19567 1 285 . 1 1 53 53 MET CA C 13 52.063 0.25 . 1 . . . . 52 MET CA . 19567 1 286 . 1 1 53 53 MET CB C 13 39.590 0.25 . 1 . . . . 52 MET CB . 19567 1 287 . 1 1 53 53 MET CE C 13 17.710 0.25 . 1 . . . . 52 MET CE . 19567 1 288 . 1 1 53 53 MET N N 15 123.318 0.15 . 1 . . . . 52 MET N . 19567 1 289 . 1 1 54 54 GLY H H 1 9.643 0.03 . 1 . . . . 53 GLY H . 19567 1 290 . 1 1 54 54 GLY CA C 13 43.497 0.25 . 1 . . . . 53 GLY CA . 19567 1 291 . 1 1 54 54 GLY N N 15 106.021 0.15 . 1 . . . . 53 GLY N . 19567 1 292 . 1 1 55 55 LYS H H 1 7.650 0.03 . 1 . . . . 54 LYS H . 19567 1 293 . 1 1 55 55 LYS CA C 13 59.912 0.25 . 1 . . . . 54 LYS CA . 19567 1 294 . 1 1 55 55 LYS CB C 13 33.019 0.25 . 1 . . . . 54 LYS CB . 19567 1 295 . 1 1 55 55 LYS N N 15 118.959 0.15 . 1 . . . . 54 LYS N . 19567 1 296 . 1 1 56 56 LYS H H 1 7.932 0.03 . 1 . . . . 55 LYS H . 19567 1 297 . 1 1 56 56 LYS CA C 13 59.571 0.25 . 1 . . . . 55 LYS CA . 19567 1 298 . 1 1 56 56 LYS CB C 13 30.002 0.25 . 1 . . . . 55 LYS CB . 19567 1 299 . 1 1 56 56 LYS N N 15 114.177 0.15 . 1 . . . . 55 LYS N . 19567 1 300 . 1 1 57 57 THR H H 1 9.264 0.03 . 1 . . . . 56 THR H . 19567 1 301 . 1 1 57 57 THR HG21 H 1 1.356 0.03 . 1 . . . . 56 THR HG2 . 19567 1 302 . 1 1 57 57 THR HG22 H 1 1.356 0.03 . 1 . . . . 56 THR HG2 . 19567 1 303 . 1 1 57 57 THR HG23 H 1 1.356 0.03 . 1 . . . . 56 THR HG2 . 19567 1 304 . 1 1 57 57 THR CA C 13 68.402 0.25 . 1 . . . . 56 THR CA . 19567 1 305 . 1 1 57 57 THR CB C 13 67.396 0.25 . 1 . . . . 56 THR CB . 19567 1 306 . 1 1 57 57 THR CG2 C 13 21.469 0.25 . 1 . . . . 56 THR CG2 . 19567 1 307 . 1 1 57 57 THR N N 15 121.490 0.15 . 1 . . . . 56 THR N . 19567 1 308 . 1 1 58 58 TRP H H 1 7.941 0.03 . 1 . . . . 57 TRP H . 19567 1 309 . 1 1 58 58 TRP CA C 13 60.825 0.25 . 1 . . . . 57 TRP CA . 19567 1 310 . 1 1 58 58 TRP CB C 13 28.030 0.25 . 1 . . . . 57 TRP CB . 19567 1 311 . 1 1 58 58 TRP N N 15 124.162 0.15 . 1 . . . . 57 TRP N . 19567 1 312 . 1 1 59 59 PHE H H 1 7.465 0.03 . 1 . . . . 58 PHE H . 19567 1 313 . 1 1 59 59 PHE CA C 13 61.066 0.25 . 1 . . . . 58 PHE CA . 19567 1 314 . 1 1 59 59 PHE CB C 13 37.996 0.25 . 1 . . . . 58 PHE CB . 19567 1 315 . 1 1 59 59 PHE N N 15 111.365 0.15 . 1 . . . . 58 PHE N . 19567 1 316 . 1 1 60 60 SER H H 1 7.888 0.03 . 1 . . . . 59 SER H . 19567 1 317 . 1 1 60 60 SER CA C 13 58.909 0.25 . 1 . . . . 59 SER CA . 19567 1 318 . 1 1 60 60 SER CB C 13 63.302 0.25 . 1 . . . . 59 SER CB . 19567 1 319 . 1 1 60 60 SER N N 15 116.006 0.15 . 1 . . . . 59 SER N . 19567 1 320 . 1 1 61 61 ILE H H 1 7.200 0.03 . 1 . . . . 60 ILE H . 19567 1 321 . 1 1 61 61 ILE HG21 H 1 0.156 0.03 . 1 . . . . 60 ILE HG2 . 19567 1 322 . 1 1 61 61 ILE HG22 H 1 0.156 0.03 . 1 . . . . 60 ILE HG2 . 19567 1 323 . 1 1 61 61 ILE HG23 H 1 0.156 0.03 . 1 . . . . 60 ILE HG2 . 19567 1 324 . 1 1 61 61 ILE HD11 H 1 0.238 0.03 . 1 . . . . 60 ILE HD . 19567 1 325 . 1 1 61 61 ILE HD12 H 1 0.238 0.03 . 1 . . . . 60 ILE HD . 19567 1 326 . 1 1 61 61 ILE HD13 H 1 0.238 0.03 . 1 . . . . 60 ILE HD . 19567 1 327 . 1 1 61 61 ILE CA C 13 59.075 0.25 . 1 . . . . 60 ILE CA . 19567 1 328 . 1 1 61 61 ILE CB C 13 37.608 0.25 . 1 . . . . 60 ILE CB . 19567 1 329 . 1 1 61 61 ILE CG2 C 13 15.832 0.25 . 1 . . . . 60 ILE CG2 . 19567 1 330 . 1 1 61 61 ILE CD1 C 13 13.554 0.25 . 1 . . . . 60 ILE CD . 19567 1 331 . 1 1 61 61 ILE N N 15 130.631 0.15 . 1 . . . . 60 ILE N . 19567 1 332 . 1 1 63 63 GLU H H 1 8.602 0.03 . 1 . . . . 62 GLU H . 19567 1 333 . 1 1 63 63 GLU CA C 13 60.160 0.25 . 1 . . . . 62 GLU CA . 19567 1 334 . 1 1 63 63 GLU CB C 13 28.844 0.25 . 1 . . . . 62 GLU CB . 19567 1 335 . 1 1 63 63 GLU N N 15 125.146 0.15 . 1 . . . . 62 GLU N . 19567 1 336 . 1 1 64 64 LYS H H 1 8.320 0.03 . 1 . . . . 63 LYS H . 19567 1 337 . 1 1 64 64 LYS CA C 13 57.451 0.25 . 1 . . . . 63 LYS CA . 19567 1 338 . 1 1 64 64 LYS CB C 13 30.733 0.25 . 1 . . . . 63 LYS CB . 19567 1 339 . 1 1 64 64 LYS N N 15 115.302 0.15 . 1 . . . . 63 LYS N . 19567 1 340 . 1 1 65 65 ASN H H 1 8.108 0.03 . 1 . . . . 64 ASN H . 19567 1 341 . 1 1 65 65 ASN CA C 13 51.099 0.25 . 1 . . . . 64 ASN CA . 19567 1 342 . 1 1 65 65 ASN CB C 13 38.244 0.25 . 1 . . . . 64 ASN CB . 19567 1 343 . 1 1 65 65 ASN N N 15 117.552 0.15 . 1 . . . . 64 ASN N . 19567 1 344 . 1 1 66 66 ARG H H 1 7.068 0.03 . 1 . . . . 65 ARG H . 19567 1 345 . 1 1 66 66 ARG CA C 13 52.921 0.25 . 1 . . . . 65 ARG CA . 19567 1 346 . 1 1 66 66 ARG CB C 13 31.376 0.25 . 1 . . . . 65 ARG CB . 19567 1 347 . 1 1 66 66 ARG N N 15 116.709 0.15 . 1 . . . . 65 ARG N . 19567 1 348 . 1 1 68 68 LEU H H 1 9.299 0.03 . 1 . . . . 67 LEU H . 19567 1 349 . 1 1 68 68 LEU HD21 H 1 0.717 0.03 . 2 . . . . 67 LEU HD2 . 19567 1 350 . 1 1 68 68 LEU HD22 H 1 0.717 0.03 . 2 . . . . 67 LEU HD2 . 19567 1 351 . 1 1 68 68 LEU HD23 H 1 0.717 0.03 . 2 . . . . 67 LEU HD2 . 19567 1 352 . 1 1 68 68 LEU CA C 13 54.926 0.25 . 1 . . . . 67 LEU CA . 19567 1 353 . 1 1 68 68 LEU CB C 13 39.060 0.25 . 1 . . . . 67 LEU CB . 19567 1 354 . 1 1 68 68 LEU CD2 C 13 21.555 0.25 . 1 . . . . 67 LEU CD2 . 19567 1 355 . 1 1 68 68 LEU N N 15 119.943 0.15 . 1 . . . . 67 LEU N . 19567 1 356 . 1 1 69 69 LYS H H 1 8.805 0.03 . 1 . . . . 68 LYS H . 19567 1 357 . 1 1 69 69 LYS CA C 13 57.215 0.25 . 1 . . . . 68 LYS CA . 19567 1 358 . 1 1 69 69 LYS CB C 13 31.819 0.25 . 1 . . . . 68 LYS CB . 19567 1 359 . 1 1 69 69 LYS N N 15 127.537 0.15 . 1 . . . . 68 LYS N . 19567 1 360 . 1 1 70 70 GLY H H 1 9.132 0.03 . 1 . . . . 69 GLY H . 19567 1 361 . 1 1 70 70 GLY CA C 13 45.549 0.25 . 1 . . . . 69 GLY CA . 19567 1 362 . 1 1 70 70 GLY N N 15 112.349 0.15 . 1 . . . . 69 GLY N . 19567 1 363 . 1 1 71 71 ARG H H 1 7.526 0.03 . 1 . . . . 70 ARG H . 19567 1 364 . 1 1 71 71 ARG CA C 13 53.869 0.25 . 1 . . . . 70 ARG CA . 19567 1 365 . 1 1 71 71 ARG CB C 13 33.848 0.25 . 1 . . . . 70 ARG CB . 19567 1 366 . 1 1 71 71 ARG N N 15 118.115 0.15 . 1 . . . . 70 ARG N . 19567 1 367 . 1 1 72 72 ILE H H 1 9.123 0.03 . 1 . . . . 71 ILE H . 19567 1 368 . 1 1 72 72 ILE HG21 H 1 1.059 0.03 . 1 . . . . 71 ILE HG2 . 19567 1 369 . 1 1 72 72 ILE HG22 H 1 1.059 0.03 . 1 . . . . 71 ILE HG2 . 19567 1 370 . 1 1 72 72 ILE HG23 H 1 1.059 0.03 . 1 . . . . 71 ILE HG2 . 19567 1 371 . 1 1 72 72 ILE HD11 H 1 0.728 0.03 . 1 . . . . 71 ILE HD . 19567 1 372 . 1 1 72 72 ILE HD12 H 1 0.728 0.03 . 1 . . . . 71 ILE HD . 19567 1 373 . 1 1 72 72 ILE HD13 H 1 0.728 0.03 . 1 . . . . 71 ILE HD . 19567 1 374 . 1 1 72 72 ILE CA C 13 60.816 0.25 . 1 . . . . 71 ILE CA . 19567 1 375 . 1 1 72 72 ILE CB C 13 37.444 0.25 . 1 . . . . 71 ILE CB . 19567 1 376 . 1 1 72 72 ILE CG2 C 13 18.932 0.25 . 1 . . . . 71 ILE CG2 . 19567 1 377 . 1 1 72 72 ILE CD1 C 13 13.861 0.25 . 1 . . . . 71 ILE CD . 19567 1 378 . 1 1 72 72 ILE N N 15 124.443 0.15 . 1 . . . . 71 ILE N . 19567 1 379 . 1 1 73 73 ASN H H 1 12.810 0.03 . 1 . . . . 72 ASN H . 19567 1 380 . 1 1 73 73 ASN CA C 13 53.274 0.25 . 1 . . . . 72 ASN CA . 19567 1 381 . 1 1 73 73 ASN CB C 13 40.582 0.25 . 1 . . . . 72 ASN CB . 19567 1 382 . 1 1 73 73 ASN N N 15 131.193 0.15 . 1 . . . . 72 ASN N . 19567 1 383 . 1 1 74 74 LEU H H 1 9.361 0.03 . 1 . . . . 73 LEU H . 19567 1 384 . 1 1 74 74 LEU CA C 13 54.301 0.25 . 1 . . . . 73 LEU CA . 19567 1 385 . 1 1 74 74 LEU CB C 13 44.677 0.25 . 1 . . . . 73 LEU CB . 19567 1 386 . 1 1 74 74 LEU N N 15 129.646 0.15 . 1 . . . . 73 LEU N . 19567 1 387 . 1 1 75 75 VAL H H 1 8.188 0.03 . 1 . . . . 74 VAL H . 19567 1 388 . 1 1 75 75 VAL HG11 H 1 0.527 0.03 . 2 . . . . 74 VAL HG1 . 19567 1 389 . 1 1 75 75 VAL HG12 H 1 0.527 0.03 . 2 . . . . 74 VAL HG1 . 19567 1 390 . 1 1 75 75 VAL HG13 H 1 0.527 0.03 . 2 . . . . 74 VAL HG1 . 19567 1 391 . 1 1 75 75 VAL HG21 H 1 0.128 0.03 . 2 . . . . 74 VAL HG2 . 19567 1 392 . 1 1 75 75 VAL HG22 H 1 0.128 0.03 . 2 . . . . 74 VAL HG2 . 19567 1 393 . 1 1 75 75 VAL HG23 H 1 0.128 0.03 . 2 . . . . 74 VAL HG2 . 19567 1 394 . 1 1 75 75 VAL CA C 13 59.553 0.25 . 1 . . . . 74 VAL CA . 19567 1 395 . 1 1 75 75 VAL CB C 13 33.773 0.25 . 1 . . . . 74 VAL CB . 19567 1 396 . 1 1 75 75 VAL CG1 C 13 20.423 0.25 . 1 . . . . 74 VAL CG1 . 19567 1 397 . 1 1 75 75 VAL CG2 C 13 21.810 0.25 . 1 . . . . 74 VAL CG2 . 19567 1 398 . 1 1 75 75 VAL N N 15 126.131 0.15 . 1 . . . . 74 VAL N . 19567 1 399 . 1 1 76 76 LEU H H 1 8.514 0.03 . 1 . . . . 75 LEU H . 19567 1 400 . 1 1 76 76 LEU HD11 H 1 0.083 0.03 . 2 . . . . 75 LEU HD1 . 19567 1 401 . 1 1 76 76 LEU HD12 H 1 0.083 0.03 . 2 . . . . 75 LEU HD1 . 19567 1 402 . 1 1 76 76 LEU HD13 H 1 0.083 0.03 . 2 . . . . 75 LEU HD1 . 19567 1 403 . 1 1 76 76 LEU HD21 H 1 0.164 0.03 . 2 . . . . 75 LEU HD2 . 19567 1 404 . 1 1 76 76 LEU HD22 H 1 0.164 0.03 . 2 . . . . 75 LEU HD2 . 19567 1 405 . 1 1 76 76 LEU HD23 H 1 0.164 0.03 . 2 . . . . 75 LEU HD2 . 19567 1 406 . 1 1 76 76 LEU CA C 13 51.621 0.25 . 1 . . . . 75 LEU CA . 19567 1 407 . 1 1 76 76 LEU CB C 13 41.108 0.25 . 1 . . . . 75 LEU CB . 19567 1 408 . 1 1 76 76 LEU CD1 C 13 26.482 0.25 . 1 . . . . 75 LEU CD1 . 19567 1 409 . 1 1 76 76 LEU CD2 C 13 23.884 0.25 . 1 . . . . 75 LEU CD2 . 19567 1 410 . 1 1 76 76 LEU N N 15 126.693 0.15 . 1 . . . . 75 LEU N . 19567 1 411 . 1 1 77 77 SER H H 1 8.003 0.03 . 1 . . . . 76 SER H . 19567 1 412 . 1 1 77 77 SER CA C 13 58.824 0.25 . 1 . . . . 76 SER CA . 19567 1 413 . 1 1 77 77 SER CB C 13 65.098 0.25 . 1 . . . . 76 SER CB . 19567 1 414 . 1 1 77 77 SER N N 15 113.896 0.15 . 1 . . . . 76 SER N . 19567 1 415 . 1 1 78 78 ARG H H 1 11.019 0.03 . 1 . . . . 77 ARG H . 19567 1 416 . 1 1 78 78 ARG CA C 13 56.897 0.25 . 1 . . . . 77 ARG CA . 19567 1 417 . 1 1 78 78 ARG CB C 13 29.525 0.25 . 1 . . . . 77 ARG CB . 19567 1 418 . 1 1 78 78 ARG N N 15 128.521 0.15 . 1 . . . . 77 ARG N . 19567 1 419 . 1 1 79 79 GLU H H 1 8.329 0.03 . 1 . . . . 78 GLU H . 19567 1 420 . 1 1 79 79 GLU CA C 13 56.912 0.25 . 1 . . . . 78 GLU CA . 19567 1 421 . 1 1 79 79 GLU CB C 13 31.514 0.25 . 1 . . . . 78 GLU CB . 19567 1 422 . 1 1 79 79 GLU N N 15 119.240 0.15 . 1 . . . . 78 GLU N . 19567 1 423 . 1 1 80 80 LEU H H 1 8.408 0.03 . 1 . . . . 79 LEU H . 19567 1 424 . 1 1 80 80 LEU HD11 H 1 0.930 0.03 . 2 . . . . 79 LEU HD1 . 19567 1 425 . 1 1 80 80 LEU HD12 H 1 0.930 0.03 . 2 . . . . 79 LEU HD1 . 19567 1 426 . 1 1 80 80 LEU HD13 H 1 0.930 0.03 . 2 . . . . 79 LEU HD1 . 19567 1 427 . 1 1 80 80 LEU HD21 H 1 1.086 0.03 . 2 . . . . 79 LEU HD2 . 19567 1 428 . 1 1 80 80 LEU HD22 H 1 1.086 0.03 . 2 . . . . 79 LEU HD2 . 19567 1 429 . 1 1 80 80 LEU HD23 H 1 1.086 0.03 . 2 . . . . 79 LEU HD2 . 19567 1 430 . 1 1 80 80 LEU CA C 13 55.108 0.25 . 1 . . . . 79 LEU CA . 19567 1 431 . 1 1 80 80 LEU CB C 13 41.375 0.25 . 1 . . . . 79 LEU CB . 19567 1 432 . 1 1 80 80 LEU CD1 C 13 25.374 0.25 . 1 . . . . 79 LEU CD1 . 19567 1 433 . 1 1 80 80 LEU CD2 C 13 22.338 0.25 . 1 . . . . 79 LEU CD2 . 19567 1 434 . 1 1 80 80 LEU N N 15 119.662 0.15 . 1 . . . . 79 LEU N . 19567 1 435 . 1 1 81 81 LYS H H 1 8.761 0.03 . 1 . . . . 80 LYS H . 19567 1 436 . 1 1 81 81 LYS CA C 13 55.085 0.25 . 1 . . . . 80 LYS CA . 19567 1 437 . 1 1 81 81 LYS CB C 13 32.543 0.25 . 1 . . . . 80 LYS CB . 19567 1 438 . 1 1 81 81 LYS N N 15 118.256 0.15 . 1 . . . . 80 LYS N . 19567 1 439 . 1 1 82 82 GLU H H 1 7.500 0.03 . 1 . . . . 81 GLU H . 19567 1 440 . 1 1 82 82 GLU CA C 13 52.592 0.25 . 1 . . . . 81 GLU CA . 19567 1 441 . 1 1 82 82 GLU CB C 13 29.642 0.25 . 1 . . . . 81 GLU CB . 19567 1 442 . 1 1 82 82 GLU N N 15 116.427 0.15 . 1 . . . . 81 GLU N . 19567 1 443 . 1 1 85 85 GLN H H 1 8.479 0.03 . 1 . . . . 84 GLN H . 19567 1 444 . 1 1 85 85 GLN CA C 13 57.986 0.25 . 1 . . . . 84 GLN CA . 19567 1 445 . 1 1 85 85 GLN CB C 13 27.834 0.25 . 1 . . . . 84 GLN CB . 19567 1 446 . 1 1 85 85 GLN N N 15 121.349 0.15 . 1 . . . . 84 GLN N . 19567 1 447 . 1 1 86 86 GLY H H 1 8.805 0.03 . 1 . . . . 85 GLY H . 19567 1 448 . 1 1 86 86 GLY CA C 13 44.519 0.25 . 1 . . . . 85 GLY CA . 19567 1 449 . 1 1 86 86 GLY N N 15 116.709 0.15 . 1 . . . . 85 GLY N . 19567 1 450 . 1 1 87 87 ALA H H 1 7.958 0.03 . 1 . . . . 86 ALA H . 19567 1 451 . 1 1 87 87 ALA HB1 H 1 0.227 0.03 . 1 . . . . 86 ALA HB . 19567 1 452 . 1 1 87 87 ALA HB2 H 1 0.227 0.03 . 1 . . . . 86 ALA HB . 19567 1 453 . 1 1 87 87 ALA HB3 H 1 0.227 0.03 . 1 . . . . 86 ALA HB . 19567 1 454 . 1 1 87 87 ALA CA C 13 51.426 0.25 . 1 . . . . 86 ALA CA . 19567 1 455 . 1 1 87 87 ALA CB C 13 16.403 0.25 . 1 . . . . 86 ALA CB . 19567 1 456 . 1 1 87 87 ALA N N 15 122.896 0.15 . 1 . . . . 86 ALA N . 19567 1 457 . 1 1 88 88 HIS H H 1 7.632 0.03 . 1 . . . . 87 HIS H . 19567 1 458 . 1 1 88 88 HIS CA C 13 60.162 0.25 . 1 . . . . 87 HIS CA . 19567 1 459 . 1 1 88 88 HIS CB C 13 32.262 0.25 . 1 . . . . 87 HIS CB . 19567 1 460 . 1 1 88 88 HIS N N 15 117.974 0.15 . 1 . . . . 87 HIS N . 19567 1 461 . 1 1 89 89 PHE H H 1 7.676 0.03 . 1 . . . . 88 PHE H . 19567 1 462 . 1 1 89 89 PHE CA C 13 56.798 0.25 . 1 . . . . 88 PHE CA . 19567 1 463 . 1 1 89 89 PHE CB C 13 45.772 0.25 . 1 . . . . 88 PHE CB . 19567 1 464 . 1 1 89 89 PHE N N 15 112.068 0.15 . 1 . . . . 88 PHE N . 19567 1 465 . 1 1 90 90 LEU H H 1 8.814 0.03 . 1 . . . . 89 LEU H . 19567 1 466 . 1 1 90 90 LEU HD11 H 1 0.850 0.03 . 2 . . . . 89 LEU HD1 . 19567 1 467 . 1 1 90 90 LEU HD12 H 1 0.850 0.03 . 2 . . . . 89 LEU HD1 . 19567 1 468 . 1 1 90 90 LEU HD13 H 1 0.850 0.03 . 2 . . . . 89 LEU HD1 . 19567 1 469 . 1 1 90 90 LEU HD21 H 1 0.454 0.03 . 2 . . . . 89 LEU HD2 . 19567 1 470 . 1 1 90 90 LEU HD22 H 1 0.454 0.03 . 2 . . . . 89 LEU HD2 . 19567 1 471 . 1 1 90 90 LEU HD23 H 1 0.454 0.03 . 2 . . . . 89 LEU HD2 . 19567 1 472 . 1 1 90 90 LEU CA C 13 52.601 0.25 . 1 . . . . 89 LEU CA . 19567 1 473 . 1 1 90 90 LEU CB C 13 45.778 0.25 . 1 . . . . 89 LEU CB . 19567 1 474 . 1 1 90 90 LEU CD1 C 13 24.952 0.25 . 1 . . . . 89 LEU CD1 . 19567 1 475 . 1 1 90 90 LEU CD2 C 13 25.562 0.25 . 1 . . . . 89 LEU CD2 . 19567 1 476 . 1 1 90 90 LEU N N 15 124.021 0.15 . 1 . . . . 89 LEU N . 19567 1 477 . 1 1 91 91 SER H H 1 8.611 0.03 . 1 . . . . 90 SER H . 19567 1 478 . 1 1 91 91 SER CA C 13 57.488 0.25 . 1 . . . . 90 SER CA . 19567 1 479 . 1 1 91 91 SER CB C 13 67.083 0.25 . 1 . . . . 90 SER CB . 19567 1 480 . 1 1 91 91 SER N N 15 119.803 0.15 . 1 . . . . 90 SER N . 19567 1 481 . 1 1 92 92 ARG H H 1 8.929 0.03 . 1 . . . . 91 ARG H . 19567 1 482 . 1 1 92 92 ARG CA C 13 55.135 0.25 . 1 . . . . 91 ARG CA . 19567 1 483 . 1 1 92 92 ARG CB C 13 29.955 0.25 . 1 . . . . 91 ARG CB . 19567 1 484 . 1 1 92 92 ARG N N 15 119.521 0.15 . 1 . . . . 91 ARG N . 19567 1 485 . 1 1 93 93 SER H H 1 7.535 0.03 . 1 . . . . 92 SER H . 19567 1 486 . 1 1 93 93 SER CA C 13 56.668 0.25 . 1 . . . . 92 SER CA . 19567 1 487 . 1 1 93 93 SER CB C 13 65.821 0.25 . 1 . . . . 92 SER CB . 19567 1 488 . 1 1 93 93 SER N N 15 109.115 0.15 . 1 . . . . 92 SER N . 19567 1 489 . 1 1 94 94 LEU H H 1 9.546 0.03 . 1 . . . . 93 LEU H . 19567 1 490 . 1 1 94 94 LEU CA C 13 57.593 0.25 . 1 . . . . 93 LEU CA . 19567 1 491 . 1 1 94 94 LEU CB C 13 39.669 0.25 . 1 . . . . 93 LEU CB . 19567 1 492 . 1 1 94 94 LEU N N 15 124.021 0.15 . 1 . . . . 93 LEU N . 19567 1 493 . 1 1 95 95 ASP H H 1 8.743 0.03 . 1 . . . . 94 ASP H . 19567 1 494 . 1 1 95 95 ASP CA C 13 57.605 0.25 . 1 . . . . 94 ASP CA . 19567 1 495 . 1 1 95 95 ASP CB C 13 39.988 0.25 . 1 . . . . 94 ASP CB . 19567 1 496 . 1 1 95 95 ASP N N 15 117.693 0.15 . 1 . . . . 94 ASP N . 19567 1 497 . 1 1 96 96 ASP H H 1 8.126 0.03 . 1 . . . . 95 ASP H . 19567 1 498 . 1 1 96 96 ASP CA C 13 57.065 0.25 . 1 . . . . 95 ASP CA . 19567 1 499 . 1 1 96 96 ASP CB C 13 39.804 0.25 . 1 . . . . 95 ASP CB . 19567 1 500 . 1 1 96 96 ASP N N 15 119.662 0.15 . 1 . . . . 95 ASP N . 19567 1 501 . 1 1 97 97 ALA H H 1 7.844 0.03 . 1 . . . . 96 ALA H . 19567 1 502 . 1 1 97 97 ALA HB1 H 1 1.451 0.03 . 1 . . . . 96 ALA HB . 19567 1 503 . 1 1 97 97 ALA HB2 H 1 1.451 0.03 . 1 . . . . 96 ALA HB . 19567 1 504 . 1 1 97 97 ALA HB3 H 1 1.451 0.03 . 1 . . . . 96 ALA HB . 19567 1 505 . 1 1 97 97 ALA CA C 13 54.514 0.25 . 1 . . . . 96 ALA CA . 19567 1 506 . 1 1 97 97 ALA CB C 13 18.858 0.25 . 1 . . . . 96 ALA CB . 19567 1 507 . 1 1 97 97 ALA N N 15 125.006 0.15 . 1 . . . . 96 ALA N . 19567 1 508 . 1 1 98 98 LEU H H 1 8.082 0.03 . 1 . . . . 97 LEU H . 19567 1 509 . 1 1 98 98 LEU HD11 H 1 0.636 0.03 . 2 . . . . 97 LEU HD1 . 19567 1 510 . 1 1 98 98 LEU HD12 H 1 0.636 0.03 . 2 . . . . 97 LEU HD1 . 19567 1 511 . 1 1 98 98 LEU HD13 H 1 0.636 0.03 . 2 . . . . 97 LEU HD1 . 19567 1 512 . 1 1 98 98 LEU HD21 H 1 0.700 0.03 . 2 . . . . 97 LEU HD2 . 19567 1 513 . 1 1 98 98 LEU HD22 H 1 0.700 0.03 . 2 . . . . 97 LEU HD2 . 19567 1 514 . 1 1 98 98 LEU HD23 H 1 0.700 0.03 . 2 . . . . 97 LEU HD2 . 19567 1 515 . 1 1 98 98 LEU CA C 13 56.660 0.25 . 1 . . . . 97 LEU CA . 19567 1 516 . 1 1 98 98 LEU CB C 13 39.149 0.25 . 1 . . . . 97 LEU CB . 19567 1 517 . 1 1 98 98 LEU CD1 C 13 25.017 0.25 . 1 . . . . 97 LEU CD1 . 19567 1 518 . 1 1 98 98 LEU CD2 C 13 22.193 0.25 . 1 . . . . 97 LEU CD2 . 19567 1 519 . 1 1 98 98 LEU N N 15 113.615 0.15 . 1 . . . . 97 LEU N . 19567 1 520 . 1 1 99 99 LYS H H 1 8.188 0.03 . 1 . . . . 98 LYS H . 19567 1 521 . 1 1 99 99 LYS CA C 13 58.551 0.25 . 1 . . . . 98 LYS CA . 19567 1 522 . 1 1 99 99 LYS CB C 13 31.279 0.25 . 1 . . . . 98 LYS CB . 19567 1 523 . 1 1 99 99 LYS N N 15 122.053 0.15 . 1 . . . . 98 LYS N . 19567 1 524 . 1 1 100 100 LEU H H 1 7.711 0.03 . 1 . . . . 99 LEU H . 19567 1 525 . 1 1 100 100 LEU HD11 H 1 0.671 0.03 . 2 . . . . 99 LEU HD1 . 19567 1 526 . 1 1 100 100 LEU HD12 H 1 0.671 0.03 . 2 . . . . 99 LEU HD1 . 19567 1 527 . 1 1 100 100 LEU HD13 H 1 0.671 0.03 . 2 . . . . 99 LEU HD1 . 19567 1 528 . 1 1 100 100 LEU HD21 H 1 0.451 0.03 . 2 . . . . 99 LEU HD2 . 19567 1 529 . 1 1 100 100 LEU HD22 H 1 0.451 0.03 . 2 . . . . 99 LEU HD2 . 19567 1 530 . 1 1 100 100 LEU HD23 H 1 0.451 0.03 . 2 . . . . 99 LEU HD2 . 19567 1 531 . 1 1 100 100 LEU CA C 13 57.538 0.25 . 1 . . . . 99 LEU CA . 19567 1 532 . 1 1 100 100 LEU CB C 13 40.751 0.25 . 1 . . . . 99 LEU CB . 19567 1 533 . 1 1 100 100 LEU CD1 C 13 24.029 0.25 . 1 . . . . 99 LEU CD1 . 19567 1 534 . 1 1 100 100 LEU CD2 C 13 24.182 0.25 . 1 . . . . 99 LEU CD2 . 19567 1 535 . 1 1 100 100 LEU N N 15 122.334 0.15 . 1 . . . . 99 LEU N . 19567 1 536 . 1 1 101 101 THR H H 1 7.112 0.03 . 1 . . . . 100 THR H . 19567 1 537 . 1 1 101 101 THR HG21 H 1 1.234 0.03 . 1 . . . . 100 THR HG2 . 19567 1 538 . 1 1 101 101 THR HG22 H 1 1.234 0.03 . 1 . . . . 100 THR HG2 . 19567 1 539 . 1 1 101 101 THR HG23 H 1 1.234 0.03 . 1 . . . . 100 THR HG2 . 19567 1 540 . 1 1 101 101 THR CA C 13 63.986 0.25 . 1 . . . . 100 THR CA . 19567 1 541 . 1 1 101 101 THR CB C 13 68.312 0.25 . 1 . . . . 100 THR CB . 19567 1 542 . 1 1 101 101 THR CG2 C 13 21.716 0.25 . 1 . . . . 100 THR CG2 . 19567 1 543 . 1 1 101 101 THR N N 15 104.052 0.15 . 1 . . . . 100 THR N . 19567 1 544 . 1 1 102 102 GLU H H 1 7.394 0.03 . 1 . . . . 101 GLU H . 19567 1 545 . 1 1 102 102 GLU CA C 13 55.069 0.25 . 1 . . . . 101 GLU CA . 19567 1 546 . 1 1 102 102 GLU CB C 13 29.706 0.25 . 1 . . . . 101 GLU CB . 19567 1 547 . 1 1 102 102 GLU N N 15 116.709 0.15 . 1 . . . . 101 GLU N . 19567 1 548 . 1 1 103 103 GLN H H 1 7.650 0.03 . 1 . . . . 102 GLN H . 19567 1 549 . 1 1 103 103 GLN CA C 13 53.882 0.25 . 1 . . . . 102 GLN CA . 19567 1 550 . 1 1 103 103 GLN CB C 13 26.794 0.25 . 1 . . . . 102 GLN CB . 19567 1 551 . 1 1 103 103 GLN N N 15 121.349 0.15 . 1 . . . . 102 GLN N . 19567 1 552 . 1 1 105 105 GLU H H 1 9.281 0.03 . 1 . . . . 104 GLU H . 19567 1 553 . 1 1 105 105 GLU CA C 13 59.217 0.25 . 1 . . . . 104 GLU CA . 19567 1 554 . 1 1 105 105 GLU CB C 13 28.347 0.25 . 1 . . . . 104 GLU CB . 19567 1 555 . 1 1 105 105 GLU N N 15 115.865 0.15 . 1 . . . . 104 GLU N . 19567 1 556 . 1 1 106 106 LEU H H 1 7.491 0.03 . 1 . . . . 105 LEU H . 19567 1 557 . 1 1 106 106 LEU HD11 H 1 0.426 0.03 . 2 . . . . 105 LEU HD1 . 19567 1 558 . 1 1 106 106 LEU HD12 H 1 0.426 0.03 . 2 . . . . 105 LEU HD1 . 19567 1 559 . 1 1 106 106 LEU HD13 H 1 0.426 0.03 . 2 . . . . 105 LEU HD1 . 19567 1 560 . 1 1 106 106 LEU HD21 H 1 0.738 0.03 . 2 . . . . 105 LEU HD2 . 19567 1 561 . 1 1 106 106 LEU HD22 H 1 0.738 0.03 . 2 . . . . 105 LEU HD2 . 19567 1 562 . 1 1 106 106 LEU HD23 H 1 0.738 0.03 . 2 . . . . 105 LEU HD2 . 19567 1 563 . 1 1 106 106 LEU CA C 13 54.639 0.25 . 1 . . . . 105 LEU CA . 19567 1 564 . 1 1 106 106 LEU CB C 13 43.265 0.25 . 1 . . . . 105 LEU CB . 19567 1 565 . 1 1 106 106 LEU CD1 C 13 24.846 0.25 . 1 . . . . 105 LEU CD1 . 19567 1 566 . 1 1 106 106 LEU CD2 C 13 23.739 0.25 . 1 . . . . 105 LEU CD2 . 19567 1 567 . 1 1 106 106 LEU N N 15 116.427 0.15 . 1 . . . . 105 LEU N . 19567 1 568 . 1 1 107 107 ALA H H 1 8.470 0.03 . 1 . . . . 106 ALA H . 19567 1 569 . 1 1 107 107 ALA HB1 H 1 1.309 0.03 . 1 . . . . 106 ALA HB . 19567 1 570 . 1 1 107 107 ALA HB2 H 1 1.309 0.03 . 1 . . . . 106 ALA HB . 19567 1 571 . 1 1 107 107 ALA HB3 H 1 1.309 0.03 . 1 . . . . 106 ALA HB . 19567 1 572 . 1 1 107 107 ALA CA C 13 55.076 0.25 . 1 . . . . 106 ALA CA . 19567 1 573 . 1 1 107 107 ALA CB C 13 17.834 0.25 . 1 . . . . 106 ALA CB . 19567 1 574 . 1 1 107 107 ALA N N 15 124.162 0.15 . 1 . . . . 106 ALA N . 19567 1 575 . 1 1 108 108 ASN H H 1 8.488 0.03 . 1 . . . . 107 ASN H . 19567 1 576 . 1 1 108 108 ASN CA C 13 53.635 0.25 . 1 . . . . 107 ASN CA . 19567 1 577 . 1 1 108 108 ASN CB C 13 38.239 0.25 . 1 . . . . 107 ASN CB . 19567 1 578 . 1 1 108 108 ASN N N 15 112.771 0.15 . 1 . . . . 107 ASN N . 19567 1 579 . 1 1 109 109 LYS H H 1 7.994 0.03 . 1 . . . . 108 LYS H . 19567 1 580 . 1 1 109 109 LYS CA C 13 56.551 0.25 . 1 . . . . 108 LYS CA . 19567 1 581 . 1 1 109 109 LYS CB C 13 34.505 0.25 . 1 . . . . 108 LYS CB . 19567 1 582 . 1 1 109 109 LYS N N 15 117.693 0.15 . 1 . . . . 108 LYS N . 19567 1 583 . 1 1 110 110 VAL H H 1 7.570 0.03 . 1 . . . . 109 VAL H . 19567 1 584 . 1 1 110 110 VAL HG11 H 1 0.907 0.03 . 2 . . . . 109 VAL HG1 . 19567 1 585 . 1 1 110 110 VAL HG12 H 1 0.907 0.03 . 2 . . . . 109 VAL HG1 . 19567 1 586 . 1 1 110 110 VAL HG13 H 1 0.907 0.03 . 2 . . . . 109 VAL HG1 . 19567 1 587 . 1 1 110 110 VAL HG21 H 1 0.983 0.03 . 2 . . . . 109 VAL HG2 . 19567 1 588 . 1 1 110 110 VAL HG22 H 1 0.983 0.03 . 2 . . . . 109 VAL HG2 . 19567 1 589 . 1 1 110 110 VAL HG23 H 1 0.983 0.03 . 2 . . . . 109 VAL HG2 . 19567 1 590 . 1 1 110 110 VAL CA C 13 60.505 0.25 . 1 . . . . 109 VAL CA . 19567 1 591 . 1 1 110 110 VAL CB C 13 33.583 0.25 . 1 . . . . 109 VAL CB . 19567 1 592 . 1 1 110 110 VAL CG1 C 13 22.131 0.25 . 1 . . . . 109 VAL CG1 . 19567 1 593 . 1 1 110 110 VAL CG2 C 13 23.675 0.25 . 1 . . . . 109 VAL CG2 . 19567 1 594 . 1 1 110 110 VAL N N 15 118.256 0.15 . 1 . . . . 109 VAL N . 19567 1 595 . 1 1 111 111 ASP H H 1 8.585 0.03 . 1 . . . . 110 ASP H . 19567 1 596 . 1 1 111 111 ASP CA C 13 53.661 0.25 . 1 . . . . 110 ASP CA . 19567 1 597 . 1 1 111 111 ASP CB C 13 41.209 0.25 . 1 . . . . 110 ASP CB . 19567 1 598 . 1 1 111 111 ASP N N 15 126.271 0.15 . 1 . . . . 110 ASP N . 19567 1 599 . 1 1 112 112 MET H H 1 8.073 0.03 . 1 . . . . 111 MET H . 19567 1 600 . 1 1 112 112 MET HE1 H 1 2.158 0.03 . 1 . . . . 111 MET HE . 19567 1 601 . 1 1 112 112 MET HE2 H 1 2.158 0.03 . 1 . . . . 111 MET HE . 19567 1 602 . 1 1 112 112 MET HE3 H 1 2.158 0.03 . 1 . . . . 111 MET HE . 19567 1 603 . 1 1 112 112 MET CA C 13 55.072 0.25 . 1 . . . . 111 MET CA . 19567 1 604 . 1 1 112 112 MET CB C 13 35.275 0.25 . 1 . . . . 111 MET CB . 19567 1 605 . 1 1 112 112 MET CE C 13 16.944 0.25 . 1 . . . . 111 MET CE . 19567 1 606 . 1 1 112 112 MET N N 15 115.584 0.15 . 1 . . . . 111 MET N . 19567 1 607 . 1 1 113 113 VAL H H 1 8.435 0.03 . 1 . . . . 112 VAL H . 19567 1 608 . 1 1 113 113 VAL HG11 H 1 0.809 0.03 . 2 . . . . 112 VAL HG1 . 19567 1 609 . 1 1 113 113 VAL HG12 H 1 0.809 0.03 . 2 . . . . 112 VAL HG1 . 19567 1 610 . 1 1 113 113 VAL HG13 H 1 0.809 0.03 . 2 . . . . 112 VAL HG1 . 19567 1 611 . 1 1 113 113 VAL HG21 H 1 0.970 0.03 . 2 . . . . 112 VAL HG2 . 19567 1 612 . 1 1 113 113 VAL HG22 H 1 0.970 0.03 . 2 . . . . 112 VAL HG2 . 19567 1 613 . 1 1 113 113 VAL HG23 H 1 0.970 0.03 . 2 . . . . 112 VAL HG2 . 19567 1 614 . 1 1 113 113 VAL CA C 13 60.906 0.25 . 1 . . . . 112 VAL CA . 19567 1 615 . 1 1 113 113 VAL CB C 13 32.192 0.25 . 1 . . . . 112 VAL CB . 19567 1 616 . 1 1 113 113 VAL CG1 C 13 22.379 0.25 . 1 . . . . 112 VAL CG1 . 19567 1 617 . 1 1 113 113 VAL CG2 C 13 21.873 0.25 . 1 . . . . 112 VAL CG2 . 19567 1 618 . 1 1 113 113 VAL N N 15 120.224 0.15 . 1 . . . . 112 VAL N . 19567 1 619 . 1 1 114 114 TRP H H 1 9.661 0.03 . 1 . . . . 113 TRP H . 19567 1 620 . 1 1 114 114 TRP CA C 13 55.083 0.25 . 1 . . . . 113 TRP CA . 19567 1 621 . 1 1 114 114 TRP CB C 13 31.627 0.25 . 1 . . . . 113 TRP CB . 19567 1 622 . 1 1 114 114 TRP N N 15 127.959 0.15 . 1 . . . . 113 TRP N . 19567 1 623 . 1 1 115 115 ILE H H 1 9.872 0.03 . 1 . . . . 114 ILE H . 19567 1 624 . 1 1 115 115 ILE HG21 H 1 1.012 0.03 . 1 . . . . 114 ILE HG2 . 19567 1 625 . 1 1 115 115 ILE HG22 H 1 1.012 0.03 . 1 . . . . 114 ILE HG2 . 19567 1 626 . 1 1 115 115 ILE HG23 H 1 1.012 0.03 . 1 . . . . 114 ILE HG2 . 19567 1 627 . 1 1 115 115 ILE HD11 H 1 0.833 0.03 . 1 . . . . 114 ILE HD . 19567 1 628 . 1 1 115 115 ILE HD12 H 1 0.833 0.03 . 1 . . . . 114 ILE HD . 19567 1 629 . 1 1 115 115 ILE HD13 H 1 0.833 0.03 . 1 . . . . 114 ILE HD . 19567 1 630 . 1 1 115 115 ILE CA C 13 60.017 0.25 . 1 . . . . 114 ILE CA . 19567 1 631 . 1 1 115 115 ILE CB C 13 36.683 0.25 . 1 . . . . 114 ILE CB . 19567 1 632 . 1 1 115 115 ILE CG2 C 13 19.689 0.25 . 1 . . . . 114 ILE CG2 . 19567 1 633 . 1 1 115 115 ILE CD1 C 13 13.205 0.25 . 1 . . . . 114 ILE CD . 19567 1 634 . 1 1 115 115 ILE N N 15 125.287 0.15 . 1 . . . . 114 ILE N . 19567 1 635 . 1 1 116 116 VAL H H 1 8.867 0.03 . 1 . . . . 115 VAL H . 19567 1 636 . 1 1 116 116 VAL HG11 H 1 1.345 0.03 . 2 . . . . 115 VAL HG1 . 19567 1 637 . 1 1 116 116 VAL HG12 H 1 1.345 0.03 . 2 . . . . 115 VAL HG1 . 19567 1 638 . 1 1 116 116 VAL HG13 H 1 1.345 0.03 . 2 . . . . 115 VAL HG1 . 19567 1 639 . 1 1 116 116 VAL HG21 H 1 1.310 0.03 . 2 . . . . 115 VAL HG2 . 19567 1 640 . 1 1 116 116 VAL HG22 H 1 1.310 0.03 . 2 . . . . 115 VAL HG2 . 19567 1 641 . 1 1 116 116 VAL HG23 H 1 1.310 0.03 . 2 . . . . 115 VAL HG2 . 19567 1 642 . 1 1 116 116 VAL CA C 13 59.411 0.25 . 1 . . . . 115 VAL CA . 19567 1 643 . 1 1 116 116 VAL CB C 13 30.952 0.25 . 1 . . . . 115 VAL CB . 19567 1 644 . 1 1 116 116 VAL CG1 C 13 22.074 0.25 . 1 . . . . 115 VAL CG1 . 19567 1 645 . 1 1 116 116 VAL CG2 C 13 20.780 0.25 . 1 . . . . 115 VAL CG2 . 19567 1 646 . 1 1 116 116 VAL N N 15 118.537 0.15 . 1 . . . . 115 VAL N . 19567 1 647 . 1 1 117 117 GLY H H 1 6.150 0.03 . 1 . . . . 116 GLY H . 19567 1 648 . 1 1 117 117 GLY CA C 13 42.143 0.25 . 1 . . . . 116 GLY CA . 19567 1 649 . 1 1 117 117 GLY N N 15 102.083 0.15 . 1 . . . . 116 GLY N . 19567 1 650 . 1 1 118 118 GLY H H 1 7.641 0.03 . 1 . . . . 117 GLY H . 19567 1 651 . 1 1 118 118 GLY CA C 13 45.649 0.25 . 1 . . . . 117 GLY CA . 19567 1 652 . 1 1 118 118 GLY N N 15 109.255 0.15 . 1 . . . . 117 GLY N . 19567 1 653 . 1 1 119 119 SER H H 1 9.140 0.03 . 1 . . . . 118 SER H . 19567 1 654 . 1 1 119 119 SER CA C 13 64.297 0.25 . 1 . . . . 118 SER CA . 19567 1 655 . 1 1 119 119 SER CB C 13 63.096 0.25 . 1 . . . . 118 SER CB . 19567 1 656 . 1 1 119 119 SER N N 15 118.818 0.15 . 1 . . . . 118 SER N . 19567 1 657 . 1 1 120 120 SER H H 1 10.128 0.03 . 1 . . . . 119 SER H . 19567 1 658 . 1 1 120 120 SER CA C 13 62.004 0.25 . 1 . . . . 119 SER CA . 19567 1 659 . 1 1 120 120 SER CB C 13 62.531 0.25 . 1 . . . . 119 SER CB . 19567 1 660 . 1 1 120 120 SER N N 15 116.568 0.15 . 1 . . . . 119 SER N . 19567 1 661 . 1 1 121 121 VAL H H 1 7.438 0.03 . 1 . . . . 120 VAL H . 19567 1 662 . 1 1 121 121 VAL HG11 H 1 0.740 0.03 . 2 . . . . 120 VAL HG1 . 19567 1 663 . 1 1 121 121 VAL HG12 H 1 0.740 0.03 . 2 . . . . 120 VAL HG1 . 19567 1 664 . 1 1 121 121 VAL HG13 H 1 0.740 0.03 . 2 . . . . 120 VAL HG1 . 19567 1 665 . 1 1 121 121 VAL HG21 H 1 0.852 0.03 . 2 . . . . 120 VAL HG2 . 19567 1 666 . 1 1 121 121 VAL HG22 H 1 0.852 0.03 . 2 . . . . 120 VAL HG2 . 19567 1 667 . 1 1 121 121 VAL HG23 H 1 0.852 0.03 . 2 . . . . 120 VAL HG2 . 19567 1 668 . 1 1 121 121 VAL CA C 13 65.184 0.25 . 1 . . . . 120 VAL CA . 19567 1 669 . 1 1 121 121 VAL CB C 13 30.778 0.25 . 1 . . . . 120 VAL CB . 19567 1 670 . 1 1 121 121 VAL CG1 C 13 21.949 0.25 . 1 . . . . 120 VAL CG1 . 19567 1 671 . 1 1 121 121 VAL CG2 C 13 22.253 0.25 . 1 . . . . 120 VAL CG2 . 19567 1 672 . 1 1 121 121 VAL N N 15 125.146 0.15 . 1 . . . . 120 VAL N . 19567 1 673 . 1 1 122 122 TYR H H 1 8.461 0.03 . 1 . . . . 121 TYR H . 19567 1 674 . 1 1 122 122 TYR CA C 13 59.905 0.25 . 1 . . . . 121 TYR CA . 19567 1 675 . 1 1 122 122 TYR CB C 13 37.313 0.25 . 1 . . . . 121 TYR CB . 19567 1 676 . 1 1 122 122 TYR N N 15 117.693 0.15 . 1 . . . . 121 TYR N . 19567 1 677 . 1 1 123 123 LYS H H 1 8.205 0.03 . 1 . . . . 122 LYS H . 19567 1 678 . 1 1 123 123 LYS CA C 13 59.756 0.25 . 1 . . . . 122 LYS CA . 19567 1 679 . 1 1 123 123 LYS CB C 13 31.826 0.25 . 1 . . . . 122 LYS CB . 19567 1 680 . 1 1 123 123 LYS N N 15 117.412 0.15 . 1 . . . . 122 LYS N . 19567 1 681 . 1 1 124 124 GLU H H 1 7.676 0.03 . 1 . . . . 123 GLU H . 19567 1 682 . 1 1 124 124 GLU CA C 13 58.700 0.25 . 1 . . . . 123 GLU CA . 19567 1 683 . 1 1 124 124 GLU CB C 13 29.105 0.25 . 1 . . . . 123 GLU CB . 19567 1 684 . 1 1 124 124 GLU N N 15 117.131 0.15 . 1 . . . . 123 GLU N . 19567 1 685 . 1 1 125 125 ALA H H 1 8.576 0.03 . 1 . . . . 124 ALA H . 19567 1 686 . 1 1 125 125 ALA HB1 H 1 1.504 0.03 . 1 . . . . 124 ALA HB . 19567 1 687 . 1 1 125 125 ALA HB2 H 1 1.504 0.03 . 1 . . . . 124 ALA HB . 19567 1 688 . 1 1 125 125 ALA HB3 H 1 1.504 0.03 . 1 . . . . 124 ALA HB . 19567 1 689 . 1 1 125 125 ALA CA C 13 55.172 0.25 . 1 . . . . 124 ALA CA . 19567 1 690 . 1 1 125 125 ALA CB C 13 18.700 0.25 . 1 . . . . 124 ALA CB . 19567 1 691 . 1 1 125 125 ALA N N 15 121.349 0.15 . 1 . . . . 124 ALA N . 19567 1 692 . 1 1 126 126 MET H H 1 8.488 0.03 . 1 . . . . 125 MET H . 19567 1 693 . 1 1 126 126 MET HE1 H 1 1.489 0.03 . 1 . . . . 125 MET HE . 19567 1 694 . 1 1 126 126 MET HE2 H 1 1.489 0.03 . 1 . . . . 125 MET HE . 19567 1 695 . 1 1 126 126 MET HE3 H 1 1.489 0.03 . 1 . . . . 125 MET HE . 19567 1 696 . 1 1 126 126 MET CA C 13 57.979 0.25 . 1 . . . . 125 MET CA . 19567 1 697 . 1 1 126 126 MET CB C 13 33.861 0.25 . 1 . . . . 125 MET CB . 19567 1 698 . 1 1 126 126 MET CE C 13 16.560 0.25 . 1 . . . . 125 MET CE . 19567 1 699 . 1 1 126 126 MET N N 15 112.068 0.15 . 1 . . . . 125 MET N . 19567 1 700 . 1 1 127 127 ASN H H 1 7.306 0.03 . 1 . . . . 126 ASN H . 19567 1 701 . 1 1 127 127 ASN CA C 13 52.312 0.25 . 1 . . . . 126 ASN CA . 19567 1 702 . 1 1 127 127 ASN CB C 13 39.400 0.25 . 1 . . . . 126 ASN CB . 19567 1 703 . 1 1 127 127 ASN N N 15 115.302 0.15 . 1 . . . . 126 ASN N . 19567 1 704 . 1 1 128 128 HIS H H 1 7.817 0.03 . 1 . . . . 127 HIS H . 19567 1 705 . 1 1 128 128 HIS CA C 13 54.514 0.25 . 1 . . . . 127 HIS CA . 19567 1 706 . 1 1 128 128 HIS CB C 13 28.341 0.25 . 1 . . . . 127 HIS CB . 19567 1 707 . 1 1 128 128 HIS N N 15 124.724 0.15 . 1 . . . . 127 HIS N . 19567 1 708 . 1 1 130 130 GLY H H 1 8.673 0.03 . 1 . . . . 129 GLY H . 19567 1 709 . 1 1 130 130 GLY CA C 13 43.668 0.25 . 1 . . . . 129 GLY CA . 19567 1 710 . 1 1 130 130 GLY N N 15 110.662 0.15 . 1 . . . . 129 GLY N . 19567 1 711 . 1 1 131 131 HIS H H 1 8.638 0.03 . 1 . . . . 130 HIS H . 19567 1 712 . 1 1 131 131 HIS CA C 13 54.488 0.25 . 1 . . . . 130 HIS CA . 19567 1 713 . 1 1 131 131 HIS CB C 13 28.549 0.25 . 1 . . . . 130 HIS CB . 19567 1 714 . 1 1 131 131 HIS N N 15 120.224 0.15 . 1 . . . . 130 HIS N . 19567 1 715 . 1 1 132 132 LEU H H 1 8.320 0.03 . 1 . . . . 131 LEU H . 19567 1 716 . 1 1 132 132 LEU CA C 13 55.202 0.25 . 1 . . . . 131 LEU CA . 19567 1 717 . 1 1 132 132 LEU CB C 13 46.472 0.25 . 1 . . . . 131 LEU CB . 19567 1 718 . 1 1 132 132 LEU N N 15 131.896 0.15 . 1 . . . . 131 LEU N . 19567 1 719 . 1 1 133 133 LYS H H 1 7.711 0.03 . 1 . . . . 132 LYS H . 19567 1 720 . 1 1 133 133 LYS CA C 13 54.922 0.25 . 1 . . . . 132 LYS CA . 19567 1 721 . 1 1 133 133 LYS CB C 13 35.480 0.25 . 1 . . . . 132 LYS CB . 19567 1 722 . 1 1 133 133 LYS N N 15 120.365 0.15 . 1 . . . . 132 LYS N . 19567 1 723 . 1 1 134 134 LEU H H 1 9.237 0.03 . 1 . . . . 133 LEU H . 19567 1 724 . 1 1 134 134 LEU HD11 H 1 0.152 0.03 . 2 . . . . 133 LEU HD1 . 19567 1 725 . 1 1 134 134 LEU HD12 H 1 0.152 0.03 . 2 . . . . 133 LEU HD1 . 19567 1 726 . 1 1 134 134 LEU HD13 H 1 0.152 0.03 . 2 . . . . 133 LEU HD1 . 19567 1 727 . 1 1 134 134 LEU HD21 H 1 0.649 0.03 . 2 . . . . 133 LEU HD2 . 19567 1 728 . 1 1 134 134 LEU HD22 H 1 0.649 0.03 . 2 . . . . 133 LEU HD2 . 19567 1 729 . 1 1 134 134 LEU HD23 H 1 0.649 0.03 . 2 . . . . 133 LEU HD2 . 19567 1 730 . 1 1 134 134 LEU CA C 13 52.365 0.25 . 1 . . . . 133 LEU CA . 19567 1 731 . 1 1 134 134 LEU CB C 13 43.014 0.25 . 1 . . . . 133 LEU CB . 19567 1 732 . 1 1 134 134 LEU CD1 C 13 24.872 0.25 . 1 . . . . 133 LEU CD1 . 19567 1 733 . 1 1 134 134 LEU CD2 C 13 24.429 0.25 . 1 . . . . 133 LEU CD2 . 19567 1 734 . 1 1 134 134 LEU N N 15 120.646 0.15 . 1 . . . . 133 LEU N . 19567 1 735 . 1 1 135 135 PHE H H 1 9.775 0.03 . 1 . . . . 134 PHE H . 19567 1 736 . 1 1 135 135 PHE CA C 13 57.627 0.25 . 1 . . . . 134 PHE CA . 19567 1 737 . 1 1 135 135 PHE CB C 13 37.533 0.25 . 1 . . . . 134 PHE CB . 19567 1 738 . 1 1 135 135 PHE N N 15 127.537 0.15 . 1 . . . . 134 PHE N . 19567 1 739 . 1 1 136 136 VAL H H 1 8.982 0.03 . 1 . . . . 135 VAL H . 19567 1 740 . 1 1 136 136 VAL HG11 H 1 0.527 0.03 . 2 . . . . 135 VAL HG1 . 19567 1 741 . 1 1 136 136 VAL HG12 H 1 0.527 0.03 . 2 . . . . 135 VAL HG1 . 19567 1 742 . 1 1 136 136 VAL HG13 H 1 0.527 0.03 . 2 . . . . 135 VAL HG1 . 19567 1 743 . 1 1 136 136 VAL HG21 H 1 0.604 0.03 . 2 . . . . 135 VAL HG2 . 19567 1 744 . 1 1 136 136 VAL HG22 H 1 0.604 0.03 . 2 . . . . 135 VAL HG2 . 19567 1 745 . 1 1 136 136 VAL HG23 H 1 0.604 0.03 . 2 . . . . 135 VAL HG2 . 19567 1 746 . 1 1 136 136 VAL CA C 13 60.207 0.25 . 1 . . . . 135 VAL CA . 19567 1 747 . 1 1 136 136 VAL CB C 13 34.926 0.25 . 1 . . . . 135 VAL CB . 19567 1 748 . 1 1 136 136 VAL CG1 C 13 20.687 0.25 . 1 . . . . 135 VAL CG1 . 19567 1 749 . 1 1 136 136 VAL CG2 C 13 20.670 0.25 . 1 . . . . 135 VAL CG2 . 19567 1 750 . 1 1 136 136 VAL N N 15 126.975 0.15 . 1 . . . . 135 VAL N . 19567 1 751 . 1 1 137 137 THR H H 1 9.387 0.03 . 1 . . . . 136 THR H . 19567 1 752 . 1 1 137 137 THR HG21 H 1 0.790 0.03 . 1 . . . . 136 THR HG2 . 19567 1 753 . 1 1 137 137 THR HG22 H 1 0.790 0.03 . 1 . . . . 136 THR HG2 . 19567 1 754 . 1 1 137 137 THR HG23 H 1 0.790 0.03 . 1 . . . . 136 THR HG2 . 19567 1 755 . 1 1 137 137 THR CA C 13 60.673 0.25 . 1 . . . . 136 THR CA . 19567 1 756 . 1 1 137 137 THR CB C 13 67.599 0.25 . 1 . . . . 136 THR CB . 19567 1 757 . 1 1 137 137 THR CG2 C 13 23.322 0.25 . 1 . . . . 136 THR CG2 . 19567 1 758 . 1 1 137 137 THR N N 15 126.975 0.15 . 1 . . . . 136 THR N . 19567 1 759 . 1 1 138 138 ARG H H 1 9.308 0.03 . 1 . . . . 137 ARG H . 19567 1 760 . 1 1 138 138 ARG CA C 13 52.707 0.25 . 1 . . . . 137 ARG CA . 19567 1 761 . 1 1 138 138 ARG CB C 13 28.335 0.25 . 1 . . . . 137 ARG CB . 19567 1 762 . 1 1 138 138 ARG N N 15 128.100 0.15 . 1 . . . . 137 ARG N . 19567 1 763 . 1 1 139 139 ILE H H 1 8.911 0.03 . 1 . . . . 138 ILE H . 19567 1 764 . 1 1 139 139 ILE HG21 H 1 0.530 0.03 . 1 . . . . 138 ILE HG2 . 19567 1 765 . 1 1 139 139 ILE HG22 H 1 0.530 0.03 . 1 . . . . 138 ILE HG2 . 19567 1 766 . 1 1 139 139 ILE HG23 H 1 0.530 0.03 . 1 . . . . 138 ILE HG2 . 19567 1 767 . 1 1 139 139 ILE HD11 H 1 -0.884 0.03 . 1 . . . . 138 ILE HD . 19567 1 768 . 1 1 139 139 ILE HD12 H 1 -0.884 0.03 . 1 . . . . 138 ILE HD . 19567 1 769 . 1 1 139 139 ILE HD13 H 1 -0.884 0.03 . 1 . . . . 138 ILE HD . 19567 1 770 . 1 1 139 139 ILE CA C 13 60.235 0.25 . 1 . . . . 138 ILE CA . 19567 1 771 . 1 1 139 139 ILE CB C 13 35.205 0.25 . 1 . . . . 138 ILE CB . 19567 1 772 . 1 1 139 139 ILE CG2 C 13 17.067 0.25 . 1 . . . . 138 ILE CG2 . 19567 1 773 . 1 1 139 139 ILE CD1 C 13 10.230 0.25 . 1 . . . . 138 ILE CD . 19567 1 774 . 1 1 139 139 ILE N N 15 126.131 0.15 . 1 . . . . 138 ILE N . 19567 1 775 . 1 1 140 140 MET H H 1 8.911 0.03 . 1 . . . . 139 MET H . 19567 1 776 . 1 1 140 140 MET HE1 H 1 2.005 0.03 . 1 . . . . 139 MET HE . 19567 1 777 . 1 1 140 140 MET HE2 H 1 2.005 0.03 . 1 . . . . 139 MET HE . 19567 1 778 . 1 1 140 140 MET HE3 H 1 2.005 0.03 . 1 . . . . 139 MET HE . 19567 1 779 . 1 1 140 140 MET CA C 13 56.308 0.25 . 1 . . . . 139 MET CA . 19567 1 780 . 1 1 140 140 MET CB C 13 29.539 0.25 . 1 . . . . 139 MET CB . 19567 1 781 . 1 1 140 140 MET CE C 13 16.680 0.25 . 1 . . . . 139 MET CE . 19567 1 782 . 1 1 140 140 MET N N 15 133.021 0.15 . 1 . . . . 139 MET N . 19567 1 783 . 1 1 141 141 GLN H H 1 8.417 0.03 . 1 . . . . 140 GLN H . 19567 1 784 . 1 1 141 141 GLN CA C 13 55.187 0.25 . 1 . . . . 140 GLN CA . 19567 1 785 . 1 1 141 141 GLN CB C 13 31.803 0.25 . 1 . . . . 140 GLN CB . 19567 1 786 . 1 1 141 141 GLN N N 15 118.959 0.15 . 1 . . . . 140 GLN N . 19567 1 787 . 1 1 142 142 ASP H H 1 8.788 0.03 . 1 . . . . 141 ASP H . 19567 1 788 . 1 1 142 142 ASP CA C 13 54.349 0.25 . 1 . . . . 141 ASP CA . 19567 1 789 . 1 1 142 142 ASP CB C 13 40.733 0.25 . 1 . . . . 141 ASP CB . 19567 1 790 . 1 1 142 142 ASP N N 15 125.428 0.15 . 1 . . . . 141 ASP N . 19567 1 791 . 1 1 143 143 PHE H H 1 8.108 0.03 . 1 . . . . 142 PHE H . 19567 1 792 . 1 1 143 143 PHE CA C 13 57.825 0.25 . 1 . . . . 142 PHE CA . 19567 1 793 . 1 1 143 143 PHE CB C 13 44.660 0.25 . 1 . . . . 142 PHE CB . 19567 1 794 . 1 1 143 143 PHE N N 15 117.552 0.15 . 1 . . . . 142 PHE N . 19567 1 795 . 1 1 144 144 GLU H H 1 9.281 0.03 . 1 . . . . 143 GLU H . 19567 1 796 . 1 1 144 144 GLU CA C 13 57.702 0.25 . 1 . . . . 143 GLU CA . 19567 1 797 . 1 1 144 144 GLU CB C 13 28.461 0.25 . 1 . . . . 143 GLU CB . 19567 1 798 . 1 1 144 144 GLU N N 15 127.678 0.15 . 1 . . . . 143 GLU N . 19567 1 799 . 1 1 145 145 SER H H 1 8.893 0.03 . 1 . . . . 144 SER H . 19567 1 800 . 1 1 145 145 SER CA C 13 58.520 0.25 . 1 . . . . 144 SER CA . 19567 1 801 . 1 1 145 145 SER CB C 13 67.631 0.25 . 1 . . . . 144 SER CB . 19567 1 802 . 1 1 145 145 SER N N 15 120.928 0.15 . 1 . . . . 144 SER N . 19567 1 803 . 1 1 146 146 ASP H H 1 9.052 0.03 . 1 . . . . 145 ASP H . 19567 1 804 . 1 1 146 146 ASP CA C 13 52.494 0.25 . 1 . . . . 145 ASP CA . 19567 1 805 . 1 1 146 146 ASP CB C 13 42.163 0.25 . 1 . . . . 145 ASP CB . 19567 1 806 . 1 1 146 146 ASP N N 15 117.974 0.15 . 1 . . . . 145 ASP N . 19567 1 807 . 1 1 147 147 THR H H 1 7.147 0.03 . 1 . . . . 146 THR H . 19567 1 808 . 1 1 147 147 THR HG21 H 1 1.393 0.03 . 1 . . . . 146 THR HG2 . 19567 1 809 . 1 1 147 147 THR HG22 H 1 1.393 0.03 . 1 . . . . 146 THR HG2 . 19567 1 810 . 1 1 147 147 THR HG23 H 1 1.393 0.03 . 1 . . . . 146 THR HG2 . 19567 1 811 . 1 1 147 147 THR CA C 13 61.903 0.25 . 1 . . . . 146 THR CA . 19567 1 812 . 1 1 147 147 THR CB C 13 71.818 0.25 . 1 . . . . 146 THR CB . 19567 1 813 . 1 1 147 147 THR CG2 C 13 21.529 0.25 . 1 . . . . 146 THR CG2 . 19567 1 814 . 1 1 147 147 THR N N 15 117.834 0.15 . 1 . . . . 146 THR N . 19567 1 815 . 1 1 148 148 PHE H H 1 9.581 0.03 . 1 . . . . 147 PHE H . 19567 1 816 . 1 1 148 148 PHE CA C 13 57.788 0.25 . 1 . . . . 147 PHE CA . 19567 1 817 . 1 1 148 148 PHE CB C 13 42.255 0.25 . 1 . . . . 147 PHE CB . 19567 1 818 . 1 1 148 148 PHE N N 15 127.678 0.15 . 1 . . . . 147 PHE N . 19567 1 819 . 1 1 149 149 PHE H H 1 9.308 0.03 . 1 . . . . 148 PHE H . 19567 1 820 . 1 1 149 149 PHE CA C 13 54.660 0.25 . 1 . . . . 148 PHE CA . 19567 1 821 . 1 1 149 149 PHE CB C 13 41.194 0.25 . 1 . . . . 148 PHE CB . 19567 1 822 . 1 1 149 149 PHE N N 15 125.990 0.15 . 1 . . . . 148 PHE N . 19567 1 823 . 1 1 151 151 GLU H H 1 7.579 0.03 . 1 . . . . 150 GLU H . 19567 1 824 . 1 1 151 151 GLU CA C 13 56.360 0.25 . 1 . . . . 150 GLU CA . 19567 1 825 . 1 1 151 151 GLU CB C 13 29.384 0.25 . 1 . . . . 150 GLU CB . 19567 1 826 . 1 1 151 151 GLU N N 15 115.302 0.15 . 1 . . . . 150 GLU N . 19567 1 827 . 1 1 152 152 ILE H H 1 8.108 0.03 . 1 . . . . 151 ILE H . 19567 1 828 . 1 1 152 152 ILE HG21 H 1 0.087 0.03 . 1 . . . . 151 ILE HG2 . 19567 1 829 . 1 1 152 152 ILE HG22 H 1 0.087 0.03 . 1 . . . . 151 ILE HG2 . 19567 1 830 . 1 1 152 152 ILE HG23 H 1 0.087 0.03 . 1 . . . . 151 ILE HG2 . 19567 1 831 . 1 1 152 152 ILE HD11 H 1 0.224 0.03 . 1 . . . . 151 ILE HD . 19567 1 832 . 1 1 152 152 ILE HD12 H 1 0.224 0.03 . 1 . . . . 151 ILE HD . 19567 1 833 . 1 1 152 152 ILE HD13 H 1 0.224 0.03 . 1 . . . . 151 ILE HD . 19567 1 834 . 1 1 152 152 ILE CA C 13 60.881 0.25 . 1 . . . . 151 ILE CA . 19567 1 835 . 1 1 152 152 ILE CB C 13 38.169 0.25 . 1 . . . . 151 ILE CB . 19567 1 836 . 1 1 152 152 ILE CG2 C 13 17.161 0.25 . 1 . . . . 151 ILE CG2 . 19567 1 837 . 1 1 152 152 ILE CD1 C 13 12.890 0.25 . 1 . . . . 151 ILE CD . 19567 1 838 . 1 1 152 152 ILE N N 15 124.443 0.15 . 1 . . . . 151 ILE N . 19567 1 839 . 1 1 153 153 ASP H H 1 8.655 0.03 . 1 . . . . 152 ASP H . 19567 1 840 . 1 1 153 153 ASP CA C 13 53.225 0.25 . 1 . . . . 152 ASP CA . 19567 1 841 . 1 1 153 153 ASP CB C 13 39.847 0.25 . 1 . . . . 152 ASP CB . 19567 1 842 . 1 1 153 153 ASP N N 15 127.537 0.15 . 1 . . . . 152 ASP N . 19567 1 843 . 1 1 154 154 LEU H H 1 8.708 0.03 . 1 . . . . 153 LEU H . 19567 1 844 . 1 1 154 154 LEU HD11 H 1 1.099 0.03 . 2 . . . . 153 LEU HD1 . 19567 1 845 . 1 1 154 154 LEU HD12 H 1 1.099 0.03 . 2 . . . . 153 LEU HD1 . 19567 1 846 . 1 1 154 154 LEU HD13 H 1 1.099 0.03 . 2 . . . . 153 LEU HD1 . 19567 1 847 . 1 1 154 154 LEU HD21 H 1 0.957 0.03 . 2 . . . . 153 LEU HD2 . 19567 1 848 . 1 1 154 154 LEU HD22 H 1 0.957 0.03 . 2 . . . . 153 LEU HD2 . 19567 1 849 . 1 1 154 154 LEU HD23 H 1 0.957 0.03 . 2 . . . . 153 LEU HD2 . 19567 1 850 . 1 1 154 154 LEU CA C 13 55.647 0.25 . 1 . . . . 153 LEU CA . 19567 1 851 . 1 1 154 154 LEU CB C 13 39.658 0.25 . 1 . . . . 153 LEU CB . 19567 1 852 . 1 1 154 154 LEU CD1 C 13 25.613 0.25 . 1 . . . . 153 LEU CD1 . 19567 1 853 . 1 1 154 154 LEU CD2 C 13 22.215 0.25 . 1 . . . . 153 LEU CD2 . 19567 1 854 . 1 1 154 154 LEU N N 15 129.506 0.15 . 1 . . . . 153 LEU N . 19567 1 855 . 1 1 155 155 GLU H H 1 8.655 0.03 . 1 . . . . 154 GLU H . 19567 1 856 . 1 1 155 155 GLU CA C 13 57.395 0.25 . 1 . . . . 154 GLU CA . 19567 1 857 . 1 1 155 155 GLU CB C 13 28.557 0.25 . 1 . . . . 154 GLU CB . 19567 1 858 . 1 1 155 155 GLU N N 15 117.552 0.15 . 1 . . . . 154 GLU N . 19567 1 859 . 1 1 156 156 LYS H H 1 7.420 0.03 . 1 . . . . 155 LYS H . 19567 1 860 . 1 1 156 156 LYS CA C 13 56.541 0.25 . 1 . . . . 155 LYS CA . 19567 1 861 . 1 1 156 156 LYS CB C 13 34.308 0.25 . 1 . . . . 155 LYS CB . 19567 1 862 . 1 1 156 156 LYS N N 15 117.834 0.15 . 1 . . . . 155 LYS N . 19567 1 863 . 1 1 157 157 TYR H H 1 8.435 0.03 . 1 . . . . 156 TYR H . 19567 1 864 . 1 1 157 157 TYR CA C 13 58.251 0.25 . 1 . . . . 156 TYR CA . 19567 1 865 . 1 1 157 157 TYR CB C 13 39.499 0.25 . 1 . . . . 156 TYR CB . 19567 1 866 . 1 1 157 157 TYR N N 15 117.552 0.15 . 1 . . . . 156 TYR N . 19567 1 867 . 1 1 158 158 LYS H H 1 8.541 0.03 . 1 . . . . 157 LYS H . 19567 1 868 . 1 1 158 158 LYS CA C 13 53.568 0.25 . 1 . . . . 157 LYS CA . 19567 1 869 . 1 1 158 158 LYS CB C 13 33.725 0.25 . 1 . . . . 157 LYS CB . 19567 1 870 . 1 1 158 158 LYS N N 15 119.662 0.15 . 1 . . . . 157 LYS N . 19567 1 871 . 1 1 159 159 LEU H H 1 8.629 0.03 . 1 . . . . 158 LEU H . 19567 1 872 . 1 1 159 159 LEU HD11 H 1 0.295 0.03 . 2 . . . . 158 LEU HD1 . 19567 1 873 . 1 1 159 159 LEU HD12 H 1 0.295 0.03 . 2 . . . . 158 LEU HD1 . 19567 1 874 . 1 1 159 159 LEU HD13 H 1 0.295 0.03 . 2 . . . . 158 LEU HD1 . 19567 1 875 . 1 1 159 159 LEU HD21 H 1 0.778 0.03 . 2 . . . . 158 LEU HD2 . 19567 1 876 . 1 1 159 159 LEU HD22 H 1 0.778 0.03 . 2 . . . . 158 LEU HD2 . 19567 1 877 . 1 1 159 159 LEU HD23 H 1 0.778 0.03 . 2 . . . . 158 LEU HD2 . 19567 1 878 . 1 1 159 159 LEU CA C 13 54.188 0.25 . 1 . . . . 158 LEU CA . 19567 1 879 . 1 1 159 159 LEU CB C 13 41.236 0.25 . 1 . . . . 158 LEU CB . 19567 1 880 . 1 1 159 159 LEU CD1 C 13 22.228 0.25 . 1 . . . . 158 LEU CD1 . 19567 1 881 . 1 1 159 159 LEU CD2 C 13 26.030 0.25 . 1 . . . . 158 LEU CD2 . 19567 1 882 . 1 1 159 159 LEU N N 15 125.990 0.15 . 1 . . . . 158 LEU N . 19567 1 883 . 1 1 160 160 LEU H H 1 9.176 0.03 . 1 . . . . 159 LEU H . 19567 1 884 . 1 1 160 160 LEU HD11 H 1 1.007 0.03 . 2 . . . . 159 LEU HD1 . 19567 1 885 . 1 1 160 160 LEU HD12 H 1 1.007 0.03 . 2 . . . . 159 LEU HD1 . 19567 1 886 . 1 1 160 160 LEU HD13 H 1 1.007 0.03 . 2 . . . . 159 LEU HD1 . 19567 1 887 . 1 1 160 160 LEU HD21 H 1 1.012 0.03 . 2 . . . . 159 LEU HD2 . 19567 1 888 . 1 1 160 160 LEU HD22 H 1 1.012 0.03 . 2 . . . . 159 LEU HD2 . 19567 1 889 . 1 1 160 160 LEU HD23 H 1 1.012 0.03 . 2 . . . . 159 LEU HD2 . 19567 1 890 . 1 1 160 160 LEU CA C 13 51.841 0.25 . 1 . . . . 159 LEU CA . 19567 1 891 . 1 1 160 160 LEU CB C 13 39.990 0.25 . 1 . . . . 159 LEU CB . 19567 1 892 . 1 1 160 160 LEU CD1 C 13 25.834 0.25 . 1 . . . . 159 LEU CD1 . 19567 1 893 . 1 1 160 160 LEU CD2 C 13 22.463 0.25 . 1 . . . . 159 LEU CD2 . 19567 1 894 . 1 1 160 160 LEU N N 15 131.193 0.15 . 1 . . . . 159 LEU N . 19567 1 895 . 1 1 162 162 GLU H H 1 7.500 0.03 . 1 . . . . 161 GLU H . 19567 1 896 . 1 1 162 162 GLU CA C 13 54.268 0.25 . 1 . . . . 161 GLU CA . 19567 1 897 . 1 1 162 162 GLU CB C 13 30.623 0.25 . 1 . . . . 161 GLU CB . 19567 1 898 . 1 1 162 162 GLU N N 15 112.631 0.15 . 1 . . . . 161 GLU N . 19567 1 899 . 1 1 163 163 TYR H H 1 8.823 0.03 . 1 . . . . 162 TYR H . 19567 1 900 . 1 1 163 163 TYR CA C 13 56.647 0.25 . 1 . . . . 162 TYR CA . 19567 1 901 . 1 1 163 163 TYR CB C 13 41.403 0.25 . 1 . . . . 162 TYR CB . 19567 1 902 . 1 1 163 163 TYR N N 15 124.303 0.15 . 1 . . . . 162 TYR N . 19567 1 903 . 1 1 165 165 GLY H H 1 8.638 0.03 . 1 . . . . 164 GLY H . 19567 1 904 . 1 1 165 165 GLY CA C 13 45.019 0.25 . 1 . . . . 164 GLY CA . 19567 1 905 . 1 1 165 165 GLY N N 15 112.490 0.15 . 1 . . . . 164 GLY N . 19567 1 906 . 1 1 166 166 VAL H H 1 8.003 0.03 . 1 . . . . 165 VAL H . 19567 1 907 . 1 1 166 166 VAL HG11 H 1 1.049 0.03 . 2 . . . . 165 VAL HG1 . 19567 1 908 . 1 1 166 166 VAL HG12 H 1 1.049 0.03 . 2 . . . . 165 VAL HG1 . 19567 1 909 . 1 1 166 166 VAL HG13 H 1 1.049 0.03 . 2 . . . . 165 VAL HG1 . 19567 1 910 . 1 1 166 166 VAL HG21 H 1 1.324 0.03 . 2 . . . . 165 VAL HG2 . 19567 1 911 . 1 1 166 166 VAL HG22 H 1 1.324 0.03 . 2 . . . . 165 VAL HG2 . 19567 1 912 . 1 1 166 166 VAL HG23 H 1 1.324 0.03 . 2 . . . . 165 VAL HG2 . 19567 1 913 . 1 1 166 166 VAL CA C 13 61.113 0.25 . 1 . . . . 165 VAL CA . 19567 1 914 . 1 1 166 166 VAL CB C 13 32.802 0.25 . 1 . . . . 165 VAL CB . 19567 1 915 . 1 1 166 166 VAL CG1 C 13 21.732 0.25 . 1 . . . . 165 VAL CG1 . 19567 1 916 . 1 1 166 166 VAL CG2 C 13 22.449 0.25 . 1 . . . . 165 VAL CG2 . 19567 1 917 . 1 1 166 166 VAL N N 15 122.334 0.15 . 1 . . . . 165 VAL N . 19567 1 918 . 1 1 167 167 LEU H H 1 8.885 0.03 . 1 . . . . 166 LEU H . 19567 1 919 . 1 1 167 167 LEU HD11 H 1 1.071 0.03 . 2 . . . . 166 LEU HD1 . 19567 1 920 . 1 1 167 167 LEU HD12 H 1 1.071 0.03 . 2 . . . . 166 LEU HD1 . 19567 1 921 . 1 1 167 167 LEU HD13 H 1 1.071 0.03 . 2 . . . . 166 LEU HD1 . 19567 1 922 . 1 1 167 167 LEU HD21 H 1 0.991 0.03 . 2 . . . . 166 LEU HD2 . 19567 1 923 . 1 1 167 167 LEU HD22 H 1 0.991 0.03 . 2 . . . . 166 LEU HD2 . 19567 1 924 . 1 1 167 167 LEU HD23 H 1 0.991 0.03 . 2 . . . . 166 LEU HD2 . 19567 1 925 . 1 1 167 167 LEU CA C 13 55.423 0.25 . 1 . . . . 166 LEU CA . 19567 1 926 . 1 1 167 167 LEU CB C 13 41.441 0.25 . 1 . . . . 166 LEU CB . 19567 1 927 . 1 1 167 167 LEU CD1 C 13 25.536 0.25 . 1 . . . . 166 LEU CD1 . 19567 1 928 . 1 1 167 167 LEU CD2 C 13 22.734 0.25 . 1 . . . . 166 LEU CD2 . 19567 1 929 . 1 1 167 167 LEU N N 15 130.068 0.15 . 1 . . . . 166 LEU N . 19567 1 930 . 1 1 168 168 SER H H 1 8.743 0.03 . 1 . . . . 167 SER H . 19567 1 931 . 1 1 168 168 SER CA C 13 58.913 0.25 . 1 . . . . 167 SER CA . 19567 1 932 . 1 1 168 168 SER CB C 13 64.323 0.25 . 1 . . . . 167 SER CB . 19567 1 933 . 1 1 168 168 SER N N 15 116.568 0.15 . 1 . . . . 167 SER N . 19567 1 934 . 1 1 169 169 ASP H H 1 8.003 0.03 . 1 . . . . 168 ASP H . 19567 1 935 . 1 1 169 169 ASP CA C 13 53.029 0.25 . 1 . . . . 168 ASP CA . 19567 1 936 . 1 1 169 169 ASP CB C 13 40.933 0.25 . 1 . . . . 168 ASP CB . 19567 1 937 . 1 1 169 169 ASP N N 15 119.943 0.15 . 1 . . . . 168 ASP N . 19567 1 938 . 1 1 170 170 VAL H H 1 8.717 0.03 . 1 . . . . 169 VAL H . 19567 1 939 . 1 1 170 170 VAL HG11 H 1 0.887 0.03 . 2 . . . . 169 VAL HG1 . 19567 1 940 . 1 1 170 170 VAL HG12 H 1 0.887 0.03 . 2 . . . . 169 VAL HG1 . 19567 1 941 . 1 1 170 170 VAL HG13 H 1 0.887 0.03 . 2 . . . . 169 VAL HG1 . 19567 1 942 . 1 1 170 170 VAL HG21 H 1 1.007 0.03 . 2 . . . . 169 VAL HG2 . 19567 1 943 . 1 1 170 170 VAL HG22 H 1 1.007 0.03 . 2 . . . . 169 VAL HG2 . 19567 1 944 . 1 1 170 170 VAL HG23 H 1 1.007 0.03 . 2 . . . . 169 VAL HG2 . 19567 1 945 . 1 1 170 170 VAL CA C 13 64.380 0.25 . 1 . . . . 169 VAL CA . 19567 1 946 . 1 1 170 170 VAL CB C 13 31.044 0.25 . 1 . . . . 169 VAL CB . 19567 1 947 . 1 1 170 170 VAL CG1 C 13 21.590 0.25 . 1 . . . . 169 VAL CG1 . 19567 1 948 . 1 1 170 170 VAL CG2 C 13 22.754 0.25 . 1 . . . . 169 VAL CG2 . 19567 1 949 . 1 1 170 170 VAL N N 15 124.724 0.15 . 1 . . . . 169 VAL N . 19567 1 950 . 1 1 171 171 GLN H H 1 8.973 0.03 . 1 . . . . 170 GLN H . 19567 1 951 . 1 1 171 171 GLN CA C 13 51.919 0.25 . 1 . . . . 170 GLN CA . 19567 1 952 . 1 1 171 171 GLN CB C 13 29.989 0.25 . 1 . . . . 170 GLN CB . 19567 1 953 . 1 1 171 171 GLN N N 15 127.959 0.15 . 1 . . . . 170 GLN N . 19567 1 954 . 1 1 172 172 GLU H H 1 7.950 0.03 . 1 . . . . 171 GLU H . 19567 1 955 . 1 1 172 172 GLU CA C 13 55.124 0.25 . 1 . . . . 171 GLU CA . 19567 1 956 . 1 1 172 172 GLU CB C 13 32.027 0.25 . 1 . . . . 171 GLU CB . 19567 1 957 . 1 1 172 172 GLU N N 15 117.552 0.15 . 1 . . . . 171 GLU N . 19567 1 958 . 1 1 173 173 GLU H H 1 8.779 0.03 . 1 . . . . 172 GLU H . 19567 1 959 . 1 1 173 173 GLU CA C 13 56.093 0.25 . 1 . . . . 172 GLU CA . 19567 1 960 . 1 1 173 173 GLU CB C 13 34.204 0.25 . 1 . . . . 172 GLU CB . 19567 1 961 . 1 1 173 173 GLU N N 15 125.428 0.15 . 1 . . . . 172 GLU N . 19567 1 962 . 1 1 174 174 LYS H H 1 9.264 0.03 . 1 . . . . 173 LYS H . 19567 1 963 . 1 1 174 174 LYS CA C 13 56.269 0.25 . 1 . . . . 173 LYS CA . 19567 1 964 . 1 1 174 174 LYS CB C 13 29.046 0.25 . 1 . . . . 173 LYS CB . 19567 1 965 . 1 1 174 174 LYS N N 15 119.521 0.15 . 1 . . . . 173 LYS N . 19567 1 966 . 1 1 175 175 GLY H H 1 8.735 0.03 . 1 . . . . 174 GLY H . 19567 1 967 . 1 1 175 175 GLY CA C 13 45.012 0.25 . 1 . . . . 174 GLY CA . 19567 1 968 . 1 1 175 175 GLY N N 15 103.912 0.15 . 1 . . . . 174 GLY N . 19567 1 969 . 1 1 176 176 ILE H H 1 8.355 0.03 . 1 . . . . 175 ILE H . 19567 1 970 . 1 1 176 176 ILE HG21 H 1 0.825 0.03 . 1 . . . . 175 ILE HG2 . 19567 1 971 . 1 1 176 176 ILE HG22 H 1 0.825 0.03 . 1 . . . . 175 ILE HG2 . 19567 1 972 . 1 1 176 176 ILE HG23 H 1 0.825 0.03 . 1 . . . . 175 ILE HG2 . 19567 1 973 . 1 1 176 176 ILE HD11 H 1 1.044 0.03 . 1 . . . . 175 ILE HD . 19567 1 974 . 1 1 176 176 ILE HD12 H 1 1.044 0.03 . 1 . . . . 175 ILE HD . 19567 1 975 . 1 1 176 176 ILE HD13 H 1 1.044 0.03 . 1 . . . . 175 ILE HD . 19567 1 976 . 1 1 176 176 ILE CA C 13 60.556 0.25 . 1 . . . . 175 ILE CA . 19567 1 977 . 1 1 176 176 ILE CB C 13 37.956 0.25 . 1 . . . . 175 ILE CB . 19567 1 978 . 1 1 176 176 ILE CG2 C 13 18.430 0.25 . 1 . . . . 175 ILE CG2 . 19567 1 979 . 1 1 176 176 ILE CD1 C 13 14.261 0.25 . 1 . . . . 175 ILE CD . 19567 1 980 . 1 1 176 176 ILE N N 15 125.146 0.15 . 1 . . . . 175 ILE N . 19567 1 981 . 1 1 177 177 LYS H H 1 8.294 0.03 . 1 . . . . 176 LYS H . 19567 1 982 . 1 1 177 177 LYS CA C 13 54.361 0.25 . 1 . . . . 176 LYS CA . 19567 1 983 . 1 1 177 177 LYS CB C 13 33.853 0.25 . 1 . . . . 176 LYS CB . 19567 1 984 . 1 1 177 177 LYS N N 15 126.271 0.15 . 1 . . . . 176 LYS N . 19567 1 985 . 1 1 178 178 TYR H H 1 8.496 0.03 . 1 . . . . 177 TYR H . 19567 1 986 . 1 1 178 178 TYR CA C 13 55.296 0.25 . 1 . . . . 177 TYR CA . 19567 1 987 . 1 1 178 178 TYR CB C 13 40.714 0.25 . 1 . . . . 177 TYR CB . 19567 1 988 . 1 1 178 178 TYR N N 15 115.865 0.15 . 1 . . . . 177 TYR N . 19567 1 989 . 1 1 179 179 LYS H H 1 8.232 0.03 . 1 . . . . 178 LYS H . 19567 1 990 . 1 1 179 179 LYS CA C 13 53.514 0.25 . 1 . . . . 178 LYS CA . 19567 1 991 . 1 1 179 179 LYS CB C 13 35.731 0.25 . 1 . . . . 178 LYS CB . 19567 1 992 . 1 1 179 179 LYS N N 15 116.849 0.15 . 1 . . . . 178 LYS N . 19567 1 993 . 1 1 180 180 PHE H H 1 9.237 0.03 . 1 . . . . 179 PHE H . 19567 1 994 . 1 1 180 180 PHE CA C 13 56.910 0.25 . 1 . . . . 179 PHE CA . 19567 1 995 . 1 1 180 180 PHE CB C 13 39.303 0.25 . 1 . . . . 179 PHE CB . 19567 1 996 . 1 1 180 180 PHE N N 15 123.881 0.15 . 1 . . . . 179 PHE N . 19567 1 997 . 1 1 181 181 GLU H H 1 9.370 0.03 . 1 . . . . 180 GLU H . 19567 1 998 . 1 1 181 181 GLU CA C 13 54.260 0.25 . 1 . . . . 180 GLU CA . 19567 1 999 . 1 1 181 181 GLU CB C 13 34.049 0.25 . 1 . . . . 180 GLU CB . 19567 1 1000 . 1 1 181 181 GLU N N 15 122.896 0.15 . 1 . . . . 180 GLU N . 19567 1 1001 . 1 1 182 182 VAL H H 1 8.567 0.03 . 1 . . . . 181 VAL H . 19567 1 1002 . 1 1 182 182 VAL HG11 H 1 -0.246 0.03 . 2 . . . . 181 VAL HG1 . 19567 1 1003 . 1 1 182 182 VAL HG12 H 1 -0.246 0.03 . 2 . . . . 181 VAL HG1 . 19567 1 1004 . 1 1 182 182 VAL HG13 H 1 -0.246 0.03 . 2 . . . . 181 VAL HG1 . 19567 1 1005 . 1 1 182 182 VAL HG21 H 1 0.566 0.03 . 2 . . . . 181 VAL HG2 . 19567 1 1006 . 1 1 182 182 VAL HG22 H 1 0.566 0.03 . 2 . . . . 181 VAL HG2 . 19567 1 1007 . 1 1 182 182 VAL HG23 H 1 0.566 0.03 . 2 . . . . 181 VAL HG2 . 19567 1 1008 . 1 1 182 182 VAL CA C 13 60.907 0.25 . 1 . . . . 181 VAL CA . 19567 1 1009 . 1 1 182 182 VAL CB C 13 32.952 0.25 . 1 . . . . 181 VAL CB . 19567 1 1010 . 1 1 182 182 VAL CG1 C 13 20.029 0.25 . 1 . . . . 181 VAL CG1 . 19567 1 1011 . 1 1 182 182 VAL CG2 C 13 21.246 0.25 . 1 . . . . 181 VAL CG2 . 19567 1 1012 . 1 1 182 182 VAL N N 15 123.037 0.15 . 1 . . . . 181 VAL N . 19567 1 1013 . 1 1 183 183 TYR H H 1 9.281 0.03 . 1 . . . . 182 TYR H . 19567 1 1014 . 1 1 183 183 TYR CA C 13 55.064 0.25 . 1 . . . . 182 TYR CA . 19567 1 1015 . 1 1 183 183 TYR CB C 13 42.133 0.25 . 1 . . . . 182 TYR CB . 19567 1 1016 . 1 1 183 183 TYR N N 15 123.318 0.15 . 1 . . . . 182 TYR N . 19567 1 1017 . 1 1 184 184 GLU H H 1 9.308 0.03 . 1 . . . . 183 GLU H . 19567 1 1018 . 1 1 184 184 GLU CA C 13 54.907 0.25 . 1 . . . . 183 GLU CA . 19567 1 1019 . 1 1 184 184 GLU CB C 13 34.529 0.25 . 1 . . . . 183 GLU CB . 19567 1 1020 . 1 1 184 184 GLU N N 15 119.943 0.15 . 1 . . . . 183 GLU N . 19567 1 1021 . 1 1 185 185 LYS H H 1 8.964 0.03 . 1 . . . . 184 LYS H . 19567 1 1022 . 1 1 185 185 LYS CA C 13 54.511 0.25 . 1 . . . . 184 LYS CA . 19567 1 1023 . 1 1 185 185 LYS CB C 13 34.988 0.25 . 1 . . . . 184 LYS CB . 19567 1 1024 . 1 1 185 185 LYS N N 15 125.990 0.15 . 1 . . . . 184 LYS N . 19567 1 1025 . 1 1 186 186 ASN H H 1 8.823 0.03 . 1 . . . . 185 ASN H . 19567 1 1026 . 1 1 186 186 ASN CA C 13 54.478 0.25 . 1 . . . . 185 ASN CA . 19567 1 1027 . 1 1 186 186 ASN CB C 13 39.959 0.25 . 1 . . . . 185 ASN CB . 19567 1 1028 . 1 1 186 186 ASN N N 15 121.631 0.15 . 1 . . . . 185 ASN N . 19567 1 1029 . 1 1 187 187 ASP H H 1 7.659 0.03 . 1 . . . . 186 ASP H . 19567 1 1030 . 1 1 187 187 ASP CA C 13 55.012 0.25 . 1 . . . . 186 ASP CA . 19567 1 1031 . 1 1 187 187 ASP CB C 13 42.127 0.25 . 1 . . . . 186 ASP CB . 19567 1 1032 . 1 1 187 187 ASP N N 15 126.131 0.15 . 1 . . . . 186 ASP N . 19567 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 19567 _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 5 '2D 1H-15N HSQC' . . . 19567 1 6 '2D 1H-13C HSQC' . . . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 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 . 19567 1 stop_ save_ save_3Jcgn _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode 3Jcgn _Coupling_constant_list.Entry_ID 19567 _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 5 '2D 1H-15N HSQC' . . . 19567 2 6 '2D 1H-13C HSQC' . . . 19567 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 0.44 . . 0.57 . . 1 1 VAL CG1 1 1 VAL N . 19567 2 2 3JCGN . 1 1 2 2 VAL CG2 C 13 1 . 1 1 2 2 VAL N N 15 1 0.63 . . 0.75 . . 1 1 VAL CG2 1 1 VAL N . 19567 2 3 3JCGN . 1 1 8 8 ILE CG2 C 13 1 . 1 1 8 8 ILE N N 15 1 0.61 . . 0.33 . . 1 7 ILE CG2 1 7 ILE N . 19567 2 4 3JCGN . 1 1 9 9 VAL CG1 C 13 1 . 1 1 9 9 VAL N N 15 1 0.66 . . 0.59 . . 1 8 VAL CG1 1 8 VAL N . 19567 2 5 3JCGN . 1 1 9 9 VAL CG2 C 13 1 . 1 1 9 9 VAL N N 15 1 1.30 . . 0.16 . . 1 8 VAL CG2 1 8 VAL N . 19567 2 6 3JCGN . 1 1 11 11 VAL CG1 C 13 1 . 1 1 11 11 VAL N N 15 1 0.84 . . 0.17 . . 1 10 VAL CG1 1 10 VAL N . 19567 2 7 3JCGN . 1 1 11 11 VAL CG2 C 13 1 . 1 1 11 11 VAL N N 15 1 1.11 . . 0.29 . . 1 10 VAL CG2 1 10 VAL N . 19567 2 8 3JCGN . 1 1 17 17 ILE CG2 C 13 1 . 1 1 17 17 ILE N N 15 1 0.58 . . 0.65 . . 1 16 ILE CG2 1 16 ILE N . 19567 2 9 3JCGN . 1 1 32 32 PHE CG C 13 1 . 1 1 32 32 PHE N N 15 1 0.54 . . 0.39 . . 1 31 PHE CG 1 31 PHE N . 19567 2 10 3JCGN . 1 1 34 34 TYR CG C 13 1 . 1 1 34 34 TYR N N 15 1 2.66 . . 0.12 . . 1 33 TYR CG 1 33 TYR N . 19567 2 11 3JCGN . 1 1 35 35 PHE CG C 13 1 . 1 1 35 35 PHE N N 15 1 2.46 . . 0.12 . . 1 34 PHE CG 1 34 PHE N . 19567 2 12 3JCGN . 1 1 39 39 THR CG2 C 13 1 . 1 1 39 39 THR N N 15 1 0.78 . . 1.07 . . 1 38 THR CG2 1 38 THR N . 19567 2 13 3JCGN . 1 1 40 40 THR CG2 C 13 1 . 1 1 40 40 THR N N 15 1 0.90 . . 0.17 . . 1 39 THR CG2 1 39 THR N . 19567 2 14 3JCGN . 1 1 41 41 THR CG2 C 13 1 . 1 1 41 41 THR N N 15 1 1.42 . . 0.25 . . 1 40 THR CG2 1 40 THR N . 19567 2 15 3JCGN . 1 1 44 44 VAL CG1 C 13 1 . 1 1 44 44 VAL N N 15 1 1.37 . . 0.05 . . 1 43 VAL CG1 1 43 VAL N . 19567 2 16 3JCGN . 1 1 44 44 VAL CG2 C 13 1 . 1 1 44 44 VAL N N 15 1 0.63 . . 0.18 . . 1 43 VAL CG2 1 43 VAL N . 19567 2 17 3JCGN . 1 1 51 51 VAL CG1 C 13 1 . 1 1 51 51 VAL N N 15 1 1.06 . . 0.10 . . 1 50 VAL CG1 1 50 VAL N . 19567 2 18 3JCGN . 1 1 51 51 VAL CG2 C 13 1 . 1 1 51 51 VAL N N 15 1 1.13 . . 0.04 . . 1 50 VAL CG2 1 50 VAL N . 19567 2 19 3JCGN . 1 1 52 52 ILE CG2 C 13 1 . 1 1 52 52 ILE N N 15 1 1.58 . . 0.12 . . 1 51 ILE CG2 1 51 ILE N . 19567 2 20 3JCGN . 1 1 57 57 THR CG2 C 13 1 . 1 1 57 57 THR N N 15 1 1.44 . . 0.16 . . 1 56 THR CG2 1 56 THR N . 19567 2 21 3JCGN . 1 1 58 58 TRP CG C 13 1 . 1 1 58 58 TRP N N 15 1 2.79 . . 0.06 . . 1 57 TRP CG 1 57 TRP N . 19567 2 22 3JCGN . 1 1 59 59 PHE CG C 13 1 . 1 1 59 59 PHE N N 15 1 0.21 . . 0.33 . . 1 58 PHE CG 1 58 PHE N . 19567 2 23 3JCGN . 1 1 61 61 ILE CG2 C 13 1 . 1 1 61 61 ILE N N 15 1 1.71 . . 0.42 . . 1 60 ILE CG2 1 60 ILE N . 19567 2 24 3JCGN . 1 1 72 72 ILE CG2 C 13 1 . 1 1 72 72 ILE N N 15 1 1.81 . . 0.26 . . 1 71 ILE CG2 1 71 ILE N . 19567 2 25 3JCGN . 1 1 75 75 VAL CG1 C 13 1 . 1 1 75 75 VAL N N 15 1 1.71 . . 0.06 . . 1 74 VAL CG1 1 74 VAL N . 19567 2 26 3JCGN . 1 1 75 75 VAL CG2 C 13 1 . 1 1 75 75 VAL N N 15 1 0.40 . . 0.40 . . 1 74 VAL CG2 1 74 VAL N . 19567 2 27 3JCGN . 1 1 88 88 HIS CG C 13 1 . 1 1 88 88 HIS N N 15 1 0.42 . . 0.30 . . 1 87 HIS CG 1 87 HIS N . 19567 2 28 3JCGN . 1 1 89 89 PHE CG C 13 1 . 1 1 89 89 PHE N N 15 1 0.23 . . 0.27 . . 1 88 PHE CG 1 88 PHE N . 19567 2 29 3JCGN . 1 1 101 101 THR CG2 C 13 1 . 1 1 101 101 THR N N 15 1 0.92 . . 0.23 . . 1 100 THR CG2 1 100 THR N . 19567 2 30 3JCGN . 1 1 110 110 VAL CG1 C 13 1 . 1 1 110 110 VAL N N 15 1 1.32 . . 0.21 . . 1 109 VAL CG1 1 109 VAL N . 19567 2 31 3JCGN . 1 1 110 110 VAL CG2 C 13 1 . 1 1 110 110 VAL N N 15 1 0.48 . . 0.43 . . 1 109 VAL CG2 1 109 VAL N . 19567 2 32 3JCGN . 1 1 113 113 VAL CG1 C 13 1 . 1 1 113 113 VAL N N 15 1 1.82 . . 0.22 . . 1 112 VAL CG1 1 112 VAL N . 19567 2 33 3JCGN . 1 1 113 113 VAL CG2 C 13 1 . 1 1 113 113 VAL N N 15 1 0.30 . . 0.28 . . 1 112 VAL CG2 1 112 VAL N . 19567 2 34 3JCGN . 1 1 114 114 TRP CG C 13 1 . 1 1 114 114 TRP N N 15 1 0.21 . . 0.29 . . 1 113 TRP CG 1 113 TRP N . 19567 2 35 3JCGN . 1 1 115 115 ILE CG2 C 13 1 . 1 1 115 115 ILE N N 15 1 2.03 . . 0.36 . . 1 114 ILE CG2 1 114 ILE N . 19567 2 36 3JCGN . 1 1 116 116 VAL CG1 C 13 1 . 1 1 116 116 VAL N N 15 1 0.83 . . 0.72 . . 1 115 VAL CG1 1 115 VAL N . 19567 2 37 3JCGN . 1 1 116 116 VAL CG2 C 13 1 . 1 1 116 116 VAL N N 15 1 0.23 . . 0.40 . . 1 115 VAL CG2 1 115 VAL N . 19567 2 38 3JCGN . 1 1 121 121 VAL CG1 C 13 1 . 1 1 121 121 VAL N N 15 1 1.92 . . 0.25 . . 1 120 VAL CG1 1 120 VAL N . 19567 2 39 3JCGN . 1 1 121 121 VAL CG2 C 13 1 . 1 1 121 121 VAL N N 15 1 0.85 . . 0.65 . . 1 120 VAL CG2 1 120 VAL N . 19567 2 40 3JCGN . 1 1 122 122 TYR CG C 13 1 . 1 1 122 122 TYR N N 15 1 0.09 . . 0.06 . . 1 121 TYR CG 1 121 TYR N . 19567 2 41 3JCGN . 1 1 128 128 HIS CG C 13 1 . 1 1 128 128 HIS N N 15 1 2.80 . . 0.10 . . 1 127 HIS CG 1 127 HIS N . 19567 2 42 3JCGN . 1 1 131 131 HIS CG C 13 1 . 1 1 131 131 HIS N N 15 1 2.81 . . 0.08 . . 1 130 HIS CG 1 130 HIS N . 19567 2 43 3JCGN . 1 1 135 135 PHE CG C 13 1 . 1 1 135 135 PHE N N 15 1 1.16 . . 1.22 . . 1 134 PHE CG 1 134 PHE N . 19567 2 44 3JCGN . 1 1 136 136 VAL CG1 C 13 1 . 1 1 136 136 VAL N N 15 1 1.68 . . 0.22 . . 1 135 VAL CG1 1 135 VAL N . 19567 2 45 3JCGN . 1 1 136 136 VAL CG2 C 13 1 . 1 1 136 136 VAL N N 15 1 0.68 . . 0.43 . . 1 135 VAL CG2 1 135 VAL N . 19567 2 46 3JCGN . 1 1 137 137 THR CG2 C 13 1 . 1 1 137 137 THR N N 15 1 1.68 . . 0.23 . . 1 136 THR CG2 1 136 THR N . 19567 2 47 3JCGN . 1 1 139 139 ILE CG2 C 13 1 . 1 1 139 139 ILE N N 15 1 1.55 . . 0.43 . . 1 138 ILE CG2 1 138 ILE N . 19567 2 48 3JCGN . 1 1 143 143 PHE CG C 13 1 . 1 1 143 143 PHE N N 15 1 0.09 . . 0.17 . . 1 142 PHE CG 1 142 PHE N . 19567 2 49 3JCGN . 1 1 147 147 THR CG2 C 13 1 . 1 1 147 147 THR N N 15 1 1.08 . . 0.12 . . 1 146 THR CG2 1 146 THR N . 19567 2 50 3JCGN . 1 1 148 148 PHE CG C 13 1 . 1 1 148 148 PHE N N 15 1 0.50 . . 0.34 . . 1 147 PHE CG 1 147 PHE N . 19567 2 51 3JCGN . 1 1 149 149 PHE CG C 13 1 . 1 1 149 149 PHE N N 15 1 2.51 . . 0.15 . . 1 148 PHE CG 1 148 PHE N . 19567 2 52 3JCGN . 1 1 152 152 ILE CG2 C 13 1 . 1 1 152 152 ILE N N 15 1 1.85 . . 0.35 . . 1 151 ILE CG2 1 151 ILE N . 19567 2 53 3JCGN . 1 1 157 157 TYR CG C 13 1 . 1 1 157 157 TYR N N 15 1 0.08 . . 0.15 . . 1 156 TYR CG 1 156 TYR N . 19567 2 54 3JCGN . 1 1 163 163 TYR CG C 13 1 . 1 1 163 163 TYR N N 15 1 2.08 . . 0.04 . . 1 162 TYR CG 1 162 TYR N . 19567 2 55 3JCGN . 1 1 166 166 VAL CG1 C 13 1 . 1 1 166 166 VAL N N 15 1 1.74 . . 0.20 . . 1 165 VAL CG1 1 165 VAL N . 19567 2 56 3JCGN . 1 1 166 166 VAL CG2 C 13 1 . 1 1 166 166 VAL N N 15 1 0.55 . . 0.48 . . 1 165 VAL CG2 1 165 VAL N . 19567 2 57 3JCGN . 1 1 170 170 VAL CG1 C 13 1 . 1 1 170 170 VAL N N 15 1 1.75 . . 0.16 . . 1 169 VAL CG1 1 169 VAL N . 19567 2 58 3JCGN . 1 1 176 176 ILE CG2 C 13 1 . 1 1 176 176 ILE N N 15 1 1.72 . . 0.23 . . 1 175 ILE CG2 1 175 ILE N . 19567 2 59 3JCGN . 1 1 178 178 TYR CG C 13 1 . 1 1 178 178 TYR N N 15 1 0.67 . . 0.26 . . 1 177 TYR CG 1 177 TYR N . 19567 2 60 3JCGN . 1 1 180 180 PHE CG C 13 1 . 1 1 180 180 PHE N N 15 1 0.42 . . 0.41 . . 1 179 PHE CG 1 179 PHE N . 19567 2 61 3JCGN . 1 1 182 182 VAL CG1 C 13 1 . 1 1 182 182 VAL N N 15 1 1.71 . . 0.09 . . 1 181 VAL CG1 1 181 VAL N . 19567 2 62 3JCGN . 1 1 182 182 VAL CG2 C 13 1 . 1 1 182 182 VAL N N 15 1 0.59 . . 0.65 . . 1 181 VAL CG2 1 181 VAL N . 19567 2 63 3JCGN . 1 1 183 183 TYR CG C 13 1 . 1 1 183 183 TYR N N 15 1 0.83 . . 0.30 . . 1 182 TYR CG 1 182 TYR N . 19567 2 stop_ save_