data_27673 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; backbone chemical shift assignments of full length rat adrenodoxin ; _BMRB_accession_number 27673 _BMRB_flat_file_name bmr27673.str _Entry_type original _Submission_date 2018-10-31 _Accession_date 2018-10-31 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '13C and 15N chemical shift assignments for recombinant full length rat adrenodoxin.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Amit . . 2 Estrada 'D. Fernando' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 88 "13C chemical shifts" 85 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-20 original BMRB . stop_ _Original_release_date 2018-11-13 save_ ############################# # Citation for this entry # ############################# save_journal_article _Saveframe_category entry_citation _Citation_full . _Citation_title ; Substrate modulates CYP-Adx interactions in mitochondria ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Amit . . 2 Estrada 'D. Fernando' . . stop_ _Journal_abbreviation JMB _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword NMR 'cytochrome P450' 'electron transport' mitochondria 'vitamin D' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rat adx with iron sulfur cofactor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'rat adx protein' $rat_Adx 'iron sulfur cofactor' $entity_FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details ; The [2Fe-2S] cluster is coordinated as following: CYS 46 CYS 52 CYS 55 CYS 92 ; save_ ######################## # Monomeric polymers # ######################## save_rat_Adx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rat_Adx _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MGSSSEDKVTVHFKNRDGET LTTKGKVGDSLLDVVIENNL DIDGFGACEGTLACSTCHLI FEDHIYEKLDAITDEENDML DLAFGLTNRSRLGCQVCLTK AMDNMTVRVPEAVADVRQSV DMSKNSHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 0 GLY 3 1 SER 4 2 SER 5 3 SER 6 4 GLU 7 5 ASP 8 6 LYS 9 7 VAL 10 8 THR 11 9 VAL 12 10 HIS 13 11 PHE 14 12 LYS 15 13 ASN 16 14 ARG 17 15 ASP 18 16 GLY 19 17 GLU 20 18 THR 21 19 LEU 22 20 THR 23 21 THR 24 22 LYS 25 23 GLY 26 24 LYS 27 25 VAL 28 26 GLY 29 27 ASP 30 28 SER 31 29 LEU 32 30 LEU 33 31 ASP 34 32 VAL 35 33 VAL 36 34 ILE 37 35 GLU 38 36 ASN 39 37 ASN 40 38 LEU 41 39 ASP 42 40 ILE 43 41 ASP 44 42 GLY 45 43 PHE 46 44 GLY 47 45 ALA 48 46 CYS 49 47 GLU 50 48 GLY 51 49 THR 52 50 LEU 53 51 ALA 54 52 CYS 55 53 SER 56 54 THR 57 55 CYS 58 56 HIS 59 57 LEU 60 58 ILE 61 59 PHE 62 60 GLU 63 61 ASP 64 62 HIS 65 63 ILE 66 64 TYR 67 65 GLU 68 66 LYS 69 67 LEU 70 68 ASP 71 69 ALA 72 70 ILE 73 71 THR 74 72 ASP 75 73 GLU 76 74 GLU 77 75 ASN 78 76 ASP 79 77 MET 80 78 LEU 81 79 ASP 82 80 LEU 83 81 ALA 84 82 PHE 85 83 GLY 86 84 LEU 87 85 THR 88 86 ASN 89 87 ARG 90 88 SER 91 89 ARG 92 90 LEU 93 91 GLY 94 92 CYS 95 93 GLN 96 94 VAL 97 95 CYS 98 96 LEU 99 97 THR 100 98 LYS 101 99 ALA 102 100 MET 103 101 ASP 104 102 ASN 105 103 MET 106 104 THR 107 105 VAL 108 106 ARG 109 107 VAL 110 108 PRO 111 109 GLU 112 110 ALA 113 111 VAL 114 112 ALA 115 113 ASP 116 114 VAL 117 115 ARG 118 116 GLN 119 117 SER 120 118 VAL 121 119 ASP 122 120 MET 123 121 SER 124 122 LYS 125 123 ASN 126 124 SER 127 125 HIS 128 126 HIS 129 127 HIS 130 128 HIS 131 129 HIS 132 130 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code FES _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $rat_Adx Rat 10116 Eukaryota Metazoa Rattus norvegicus BL21(DE3) stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $rat_Adx 'recombinant technology' . Escherichia coli BL21(DE3) pET-15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-13C_rAdx _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $rat_Adx 2.6 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2016.273.11.31 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-13C_rAdx save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N-13C_rAdx save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N-13C_rAdx save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N-13C_rAdx save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.8 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' stop_ loop_ _Sample_label $15N-13C_rAdx stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'rat adx protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 8 LYS H H 7.8745 . 1 2 6 8 LYS CA C 55.2106 . 1 3 6 8 LYS N N 119.3596 . 1 4 7 9 VAL H H 8.8715 . 1 5 7 9 VAL CA C 60.4792 . 1 6 7 9 VAL N N 119.1299 . 1 7 8 10 THR H H 8.9471 . 1 8 8 10 THR CA C 61.3859 . 1 9 8 10 THR N N 122.3232 . 1 10 9 11 VAL H H 8.5674 . 1 11 9 11 VAL CA C 60.8773 . 1 12 9 11 VAL N N 124.858 . 1 13 10 12 HIS H H 8.5682 . 1 14 10 12 HIS CA C 53.8604 . 1 15 10 12 HIS N N 124.8781 . 1 16 11 13 PHE H H 9.6701 . 1 17 11 13 PHE CA C 55.7751 . 1 18 11 13 PHE N N 122.6225 . 1 19 12 14 LYS H H 9.1012 . 1 20 12 14 LYS CA C 55.2145 . 1 21 12 14 LYS N N 124.7296 . 1 22 13 15 ASN H H 8.853 . 1 23 13 15 ASN CA C 51.3009 . 1 24 13 15 ASN N N 124.4583 . 1 25 14 16 ARG H H 8.4859 . 1 26 14 16 ARG CA C 58.9016 . 1 27 14 16 ARG N N 119.5662 . 1 28 15 17 ASP H H 7.7206 . 1 29 15 17 ASP CA C 53.5695 . 1 30 15 17 ASP N N 116.5859 . 1 31 16 18 GLY H H 8.027 . 1 32 16 18 GLY CA C 45.2974 . 1 33 16 18 GLY N N 107.8712 . 1 34 17 19 GLU H H 7.979 . 1 35 17 19 GLU CA C 55.9393 . 1 36 17 19 GLU N N 122.2691 . 1 37 18 20 THR H H 8.722 . 1 38 18 20 THR CA C 62.5884 . 1 39 18 20 THR N N 119.0129 . 1 40 19 21 LEU H H 9.6694 . 1 41 19 21 LEU CA C 53.4423 . 1 42 19 21 LEU N N 129.27 . 1 43 20 22 THR H H 8.8414 . 1 44 20 22 THR CA C 60.1568 . 1 45 20 22 THR N N 117.4449 . 1 46 21 23 THR H H 8.767 . 1 47 21 23 THR CA C 60.1088 . 1 48 21 23 THR N N 122.1896 . 1 49 22 24 LYS H H 8.0202 . 1 50 22 24 LYS CA C 54.3769 . 1 51 22 24 LYS N N 118.5028 . 1 52 23 25 GLY H H 8.8247 . 1 53 23 25 GLY CA C 43.843 . 1 54 23 25 GLY N N 108.0524 . 1 55 25 27 VAL H H 8.2763 . 1 56 25 27 VAL CA C 65.5763 . 1 57 25 27 VAL N N 121.8357 . 1 58 26 28 GLY H H 8.8335 . 1 59 26 28 GLY CA C 45.0294 . 1 60 26 28 GLY N N 116.6837 . 1 61 27 29 ASP H H 8.2242 . 1 62 27 29 ASP CA C 54.8134 . 1 63 27 29 ASP N N 123.1024 . 1 64 28 30 SER H H 9.7095 . 1 65 28 30 SER CA C 57.1444 . 1 66 28 30 SER N N 118.6554 . 1 67 29 31 LEU H H 8.2545 . 1 68 29 31 LEU CA C 57.2311 . 1 69 29 31 LEU N N 119.3788 . 1 70 31 33 ASP H H 7.869 . 1 71 31 33 ASP CA C 58.1093 . 1 72 31 33 ASP N N 120.766 . 1 73 32 34 VAL H H 7.7498 . 1 74 32 34 VAL CA C 66.0219 . 1 75 32 34 VAL N N 117.0832 . 1 76 33 35 VAL H H 7.4506 . 1 77 33 35 VAL CA C 66.9393 . 1 78 33 35 VAL N N 121.3997 . 1 79 34 36 ILE H H 8.2708 . 1 80 34 36 ILE CA C 63.7074 . 1 81 34 36 ILE N N 118.364 . 1 82 35 37 GLU H H 8.9328 . 1 83 35 37 GLU CA C 55.5067 . 1 84 35 37 GLU N N 120.3998 . 1 85 36 38 ASN H H 7.1446 . 1 86 36 38 ASN CA C 53.4024 . 1 87 36 38 ASN N N 111.6258 . 1 88 37 39 ASN H H 7.8527 . 1 89 37 39 ASN CA C 53.9098 . 1 90 37 39 ASN N N 117.3494 . 1 91 38 40 LEU H H 7.7788 . 1 92 38 40 LEU CA C 55.4926 . 1 93 38 40 LEU N N 115.4333 . 1 94 39 41 ASP H H 8.4927 . 1 95 39 41 ASP CA C 53.4753 . 1 96 39 41 ASP N N 122.5499 . 1 97 40 42 ILE H H 7.5861 . 1 98 40 42 ILE CA C 60.1364 . 1 99 40 42 ILE N N 123.783 . 1 100 41 43 ASP H H 8.4734 . 1 101 41 43 ASP CA C 56.7127 . 1 102 41 43 ASP N N 127.4727 . 1 103 42 44 GLY H H 8.9702 . 1 104 42 44 GLY CA C 46.1386 . 1 105 42 44 GLY N N 113.646 . 1 106 43 45 PHE H H 7.6109 . 1 107 43 45 PHE CA C 59.2668 . 1 108 43 45 PHE N N 120.9595 . 1 109 57 59 LEU H H 9.4076 . 1 110 57 59 LEU CA C 53.6972 . 1 111 57 59 LEU N N 128.2166 . 1 112 59 61 PHE H H 8.7246 . 1 113 59 61 PHE CA C 58.1748 . 1 114 59 61 PHE N N 127.5552 . 1 115 60 62 GLU H H 8.9608 . 1 116 60 62 GLU CA C 56.8146 . 1 117 60 62 GLU N N 118.785 . 1 118 61 63 ASP H H 9.205 . 1 119 61 63 ASP CA C 58.9764 . 1 120 61 63 ASP N N 123.5605 . 1 121 62 64 HIS H H 8.4755 . 1 122 62 64 HIS N N 113.6575 . 1 123 63 65 ILE H H 6.397 . 1 124 63 65 ILE CA C 59.8677 . 1 125 63 65 ILE N N 119.4762 . 1 126 64 66 TYR H H 8.5891 . 1 127 64 66 TYR CA C 61.7766 . 1 128 64 66 TYR N N 119.8859 . 1 129 65 67 GLU H H 7.7601 . 1 130 65 67 GLU CA C 58.0927 . 1 131 65 67 GLU N N 113.1631 . 1 132 66 68 LYS H H 7.2643 . 1 133 66 68 LYS CA C 55.0253 . 1 134 66 68 LYS N N 116.0692 . 1 135 67 69 LEU H H 6.8204 . 1 136 67 69 LEU CA C 54.4877 . 1 137 67 69 LEU N N 119.2855 . 1 138 68 70 ASP H H 8.6878 . 1 139 68 70 ASP CA C 54.5878 . 1 140 68 70 ASP N N 121.2666 . 1 141 69 71 ALA H H 8.106 . 1 142 69 71 ALA CA C 52.5714 . 1 143 69 71 ALA N N 121.7765 . 1 144 70 72 ILE H H 8.2716 . 1 145 70 72 ILE CA C 62.9387 . 1 146 70 72 ILE N N 123.6065 . 1 147 71 73 THR H H 8.2953 . 1 148 71 73 THR CA C 61.4686 . 1 149 71 73 THR N N 119.5124 . 1 150 72 74 ASP H H 8.9461 . 1 151 72 74 ASP CA C 57.9827 . 1 152 72 74 ASP N N 122.2921 . 1 153 73 75 GLU H H 8.9132 . 1 154 73 75 GLU CA C 60.5543 . 1 155 73 75 GLU N N 117.2977 . 1 156 74 76 GLU H H 7.4987 . 1 157 74 76 GLU CA C 59.3074 . 1 158 74 76 GLU N N 119.617 . 1 159 75 77 ASN H H 8.5246 . 1 160 75 77 ASN CA C 56.9902 . 1 161 75 77 ASN N N 119.7546 . 1 162 76 78 ASP H H 8.2249 . 1 163 76 78 ASP CA C 57.2352 . 1 164 76 78 ASP N N 117.4565 . 1 165 77 79 MET H H 7.0543 . 1 166 77 79 MET CA C 55.6305 . 1 167 77 79 MET N N 116.1078 . 1 168 78 80 LEU H H 8.7902 . 1 169 78 80 LEU CA C 57.7404 . 1 170 78 80 LEU N N 123.3141 . 1 171 79 81 ASP H H 7.8505 . 1 172 79 81 ASP CA C 56.8588 . 1 173 79 81 ASP N N 115.6597 . 1 174 80 82 LEU H H 7.0419 . 1 175 80 82 LEU CA C 53.9437 . 1 176 80 82 LEU N N 116.6911 . 1 177 81 83 ALA H H 7.8162 . 1 178 81 83 ALA CA C 52.278 . 1 179 81 83 ALA N N 124.0464 . 1 180 82 84 PHE H H 8.3152 . 1 181 82 84 PHE CA C 57.88 . 1 182 82 84 PHE N N 122.7234 . 1 183 83 85 GLY H H 8.3807 . 1 184 83 85 GLY CA C 46.4168 . 1 185 83 85 GLY N N 112.7194 . 1 186 84 86 LEU H H 7.2111 . 1 187 84 86 LEU CA C 56.75 . 1 188 84 86 LEU N N 118.4937 . 1 189 85 87 THR H H 8.8414 . 1 190 85 87 THR CA C 60.1568 . 1 191 85 87 THR N N 117.4449 . 1 192 86 88 ASN H H 8.5507 . 1 193 86 88 ASN CA C 53.266 . 1 194 86 88 ASN N N 116.7429 . 1 195 87 89 ARG H H 8.3741 . 1 196 87 89 ARG CA C 53.5248 . 1 197 87 89 ARG N N 120.0657 . 1 198 88 90 SER H H 7.0325 . 1 199 88 90 SER CA C 60.6712 . 1 200 88 90 SER N N 120.1552 . 1 201 89 91 ARG H H 9.3514 . 1 202 89 91 ARG CA C 52.6387 . 1 203 89 91 ARG N N 118.1076 . 1 204 95 97 CYS H H 7.93 . 1 205 95 97 CYS CA C 54.8877 . 1 206 95 97 CYS N N 125.2228 . 1 207 97 99 THR H H 7.7075 . 1 208 97 99 THR N N 113.4639 . 1 209 98 100 LYS H H 9.1121 . 1 210 98 100 LYS CA C 59.0586 . 1 211 98 100 LYS N N 120.3638 . 1 212 99 101 ALA H H 7.8041 . 1 213 99 101 ALA CA C 53.6283 . 1 214 99 101 ALA N N 120.2224 . 1 215 100 102 MET H H 7.5296 . 1 216 100 102 MET CA C 56.4977 . 1 217 100 102 MET N N 115.9109 . 1 218 101 103 ASP H H 7.195 . 1 219 101 103 ASP CA C 56.8343 . 1 220 101 103 ASP N N 117.8388 . 1 221 102 104 ASN H H 9.9523 . 1 222 102 104 ASN CA C 56.7549 . 1 223 102 104 ASN N N 122.014 . 1 224 103 105 MET H H 8.3691 . 1 225 103 105 MET CA C 56.39 . 1 226 103 105 MET N N 118.0907 . 1 227 104 106 THR H H 8.671 . 1 228 104 106 THR CA C 61.6245 . 1 229 104 106 THR N N 117.1113 . 1 230 105 107 VAL H H 8.9471 . 1 231 105 107 VAL CA C 61.3859 . 1 232 105 107 VAL N N 122.3232 . 1 233 107 109 VAL H H 7.2331 . 1 234 107 109 VAL CA C 62.3367 . 1 235 107 109 VAL N N 121.0262 . 1 236 109 111 GLU H H 8.6596 . 1 237 109 111 GLU CA C 57.401 . 1 238 109 111 GLU N N 120.4625 . 1 239 110 112 ALA H H 8.382 . 1 240 110 112 ALA CA C 51.7369 . 1 241 110 112 ALA N N 123.4372 . 1 242 111 113 VAL H H 7.8062 . 1 243 111 113 VAL CA C 61.5165 . 1 244 111 113 VAL N N 118.1766 . 1 245 112 114 ALA H H 8.0895 . 1 246 112 114 ALA CA C 52.2421 . 1 247 112 114 ALA N N 126.9805 . 1 248 113 115 ASP H H 8.207 . 1 249 113 115 ASP CA C 54.1593 . 1 250 113 115 ASP N N 120.2195 . 1 251 114 116 VAL H H 8.0352 . 1 252 114 116 VAL CA C 62.2492 . 1 253 114 116 VAL N N 120.6415 . 1 254 116 118 GLN H H 8.41 . 1 255 116 118 GLN CA C 55.9193 . 1 256 116 118 GLN N N 122.2796 . 1 257 117 119 SER H H 8.0685 . 1 258 117 119 SER CA C 57.1402 . 1 259 117 119 SER N N 123.1618 . 1 260 123 125 ASN H H 8.01807 . 1 261 123 125 ASN N N 125.6016 . 1 stop_ save_