data_26301 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Crystal structure of higher plant heme oxygenase-1 and the mechanism of interaction with ferredoxin ; _BMRB_accession_number 26301 _BMRB_flat_file_name bmr26301.str _Entry_type original _Submission_date 2020-10-05 _Accession_date 2020-10-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Makiyama Yuki N. . 2 Konuma Tsuyoshi . . 3 Ikegami Takahisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 "13C chemical shifts" 210 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-22 original BMRB . stop_ _Original_release_date 2020-10-12 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Crystal structure of higher plant heme oxygenase-1 and its mechanism of interaction with ferredoxin ; _Citation_status published _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 Tohda Rei . . 2 Tanaka Hideaki . . 3 Mutoh Risa . . 4 Zhang Xuhong . . 5 Lee Young-Ho . . 6 Konuma Tsuyoshi . . 7 Ikegami Takahisa . . 8 Migita Taiko C. . 9 Kurisu Genji . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'Journal of Biological Chemistry' _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 . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name FdIII _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Fd $entity_1 FES $entity_FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ferredoxin maize' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; AVYKVKLVGPEGEEHEFDAP DDAYILDAAETAGVELPYSC RAGACSTCAGKIESGSVDQS DGSFLDDGQQEEGYVLTCVS YPKSDCVIHTHKEGDLY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 VAL 3 3 TYR 4 4 LYS 5 5 VAL 6 6 LYS 7 7 LEU 8 8 VAL 9 9 GLY 10 10 PRO 11 11 GLU 12 12 GLY 13 13 GLU 14 14 GLU 15 15 HIS 16 16 GLU 17 17 PHE 18 18 ASP 19 19 ALA 20 20 PRO 21 21 ASP 22 22 ASP 23 23 ALA 24 24 TYR 25 25 ILE 26 26 LEU 27 27 ASP 28 28 ALA 29 29 ALA 30 30 GLU 31 31 THR 32 32 ALA 33 33 GLY 34 34 VAL 35 35 GLU 36 36 LEU 37 37 PRO 38 38 TYR 39 39 SER 40 40 CYS 41 41 ARG 42 42 ALA 43 43 GLY 44 44 ALA 45 45 CYS 46 46 SER 47 47 THR 48 48 CYS 49 49 ALA 50 50 GLY 51 51 LYS 52 52 ILE 53 53 GLU 54 54 SER 55 55 GLY 56 56 SER 57 57 VAL 58 58 ASP 59 59 GLN 60 60 SER 61 61 ASP 62 62 GLY 63 63 SER 64 64 PHE 65 65 LEU 66 66 ASP 67 67 ASP 68 68 GLY 69 69 GLN 70 70 GLN 71 71 GLU 72 72 GLU 73 73 GLY 74 74 TYR 75 75 VAL 76 76 LEU 77 77 THR 78 78 CYS 79 79 VAL 80 80 SER 81 81 TYR 82 82 PRO 83 83 LYS 84 84 SER 85 85 ASP 86 86 CYS 87 87 VAL 88 88 ILE 89 89 HIS 90 90 THR 91 91 HIS 92 92 LYS 93 93 GLU 94 94 GLY 95 95 ASP 96 96 LEU 97 97 TYR 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 '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_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 'Zea mays' 4577 Eukaryota Viridiplantae Zea mays Maize stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) plasmid pKK233-2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' $entity_FES 0.5 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRFAM-SPARKY _Version . loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 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' 60 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1 DSS N 15 'methyl protons' ppm 0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name Fd _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 1 1 ALA C C 172.145 0.100 1 2 1 1 ALA CA C 51.741 0.300 1 3 1 1 ALA CB C 19.928 0.300 1 4 2 2 VAL H H 7.979 0.020 1 5 2 2 VAL C C 174.298 0.100 1 6 2 2 VAL CA C 61.441 0.300 1 7 2 2 VAL CB C 33.858 0.300 1 8 2 2 VAL N N 119.114 0.150 1 9 3 3 TYR H H 8.373 0.020 1 10 3 3 TYR C C 173.806 0.100 1 11 3 3 TYR CA C 56.632 0.300 1 12 3 3 TYR CB C 41.583 0.300 1 13 3 3 TYR N N 126.942 0.150 1 14 4 4 LYS H H 9.133 0.020 1 15 4 4 LYS C C 176.286 0.100 1 16 4 4 LYS CA C 54.769 0.300 1 17 4 4 LYS CB C 32.884 0.300 1 18 4 4 LYS N N 121.190 0.150 1 19 5 5 VAL H H 8.534 0.020 1 20 5 5 VAL C C 172.692 0.100 1 21 5 5 VAL CA C 60.705 0.300 1 22 5 5 VAL N N 125.772 0.150 1 23 6 6 LYS H H 8.489 0.020 1 24 6 6 LYS C C 174.556 0.100 1 25 6 6 LYS CA C 54.112 0.300 1 26 6 6 LYS CB C 34.973 0.300 1 27 6 6 LYS N N 126.787 0.150 1 28 7 7 LEU H H 9.231 0.020 1 29 7 7 LEU C C 176.571 0.100 1 30 7 7 LEU CA C 52.098 0.300 1 31 7 7 LEU CB C 43.262 0.300 1 32 7 7 LEU N N 125.294 0.150 1 33 8 8 VAL H H 8.685 0.020 1 34 8 8 VAL C C 177.016 0.100 1 35 8 8 VAL CA C 61.245 0.300 1 36 8 8 VAL CB C 33.035 0.300 1 37 8 8 VAL N N 123.645 0.150 1 38 9 9 GLY H H 9.161 0.020 1 39 9 9 GLY C C 174.337 0.100 1 40 9 9 GLY CA C 44.931 0.300 1 41 9 9 GLY N N 115.774 0.150 1 42 10 10 PRO C C 178.069 0.100 1 43 10 10 PRO CA C 64.668 0.300 1 44 10 10 PRO CB C 32.087 0.300 1 45 11 11 GLU H H 8.813 0.020 1 46 11 11 GLU C C 176.867 0.100 1 47 11 11 GLU CA C 55.406 0.300 1 48 11 11 GLU CB C 28.924 0.300 1 49 11 11 GLU N N 117.769 0.150 1 50 12 12 GLY H H 8.117 0.020 1 51 12 12 GLY C C 174.214 0.100 1 52 12 12 GLY CA C 45.313 0.300 1 53 12 12 GLY N N 108.332 0.150 1 54 13 13 GLU H H 9.346 0.020 1 55 13 13 GLU C C 175.571 0.100 1 56 13 13 GLU CA C 56.737 0.300 1 57 13 13 GLU N N 123.947 0.150 1 58 14 14 GLU H H 8.419 0.020 1 59 14 14 GLU C C 176.141 0.100 1 60 14 14 GLU CA C 54.664 0.300 1 61 14 14 GLU CB C 33.389 0.300 1 62 14 14 GLU N N 122.214 0.150 1 63 15 15 HIS H H 8.692 0.020 1 64 15 15 HIS C C 173.102 0.100 1 65 15 15 HIS CA C 55.964 0.300 1 66 15 15 HIS N N 118.949 0.150 1 67 16 16 GLU H H 8.989 0.020 1 68 16 16 GLU C C 175.022 0.100 1 69 16 16 GLU CA C 54.810 0.300 1 70 16 16 GLU N N 123.774 0.150 1 71 17 17 PHE H H 8.279 0.020 1 72 17 17 PHE C C 172.700 0.100 1 73 17 17 PHE CA C 55.648 0.300 1 74 17 17 PHE CB C 40.847 0.300 1 75 17 17 PHE N N 120.685 0.150 1 76 18 18 ASP H H 8.491 0.020 1 77 18 18 ASP CA C 54.264 0.300 1 78 18 18 ASP CB C 41.594 0.300 1 79 18 18 ASP N N 119.761 0.150 1 80 19 19 ALA H H 9.622 0.020 1 81 19 19 ALA C C 173.542 0.100 1 82 19 19 ALA CA C 48.765 0.300 1 83 19 19 ALA CB C 22.293 0.300 1 84 19 19 ALA N N 128.051 0.150 1 85 20 20 PRO C C 177.320 0.100 1 86 20 20 PRO CA C 62.548 0.300 1 87 21 21 ASP H H 8.325 0.020 1 88 21 21 ASP CA C 55.102 0.300 1 89 21 21 ASP N N 118.380 0.150 1 90 22 22 ASP H H 7.986 0.020 1 91 22 22 ASP C C 175.203 0.100 1 92 22 22 ASP CA C 52.079 0.300 1 93 22 22 ASP CB C 39.460 0.300 1 94 22 22 ASP N N 116.335 0.150 1 95 23 23 ALA H H 7.825 0.020 1 96 23 23 ALA C C 176.079 0.100 1 97 23 23 ALA CA C 50.234 0.300 1 98 23 23 ALA CB C 22.184 0.300 1 99 23 23 ALA N N 122.630 0.150 1 100 24 24 TYR H H 8.699 0.020 1 101 24 24 TYR C C 179.697 0.100 1 102 24 24 TYR CA C 54.944 0.300 1 103 24 24 TYR CB C 38.097 0.300 1 104 24 24 TYR N N 120.818 0.150 1 105 25 25 ILE H H 9.288 0.020 1 106 25 25 ILE C C 176.942 0.100 1 107 25 25 ILE CA C 65.681 0.300 1 108 25 25 ILE N N 121.127 0.150 1 109 26 26 LEU H H 7.382 0.020 1 110 26 26 LEU C C 176.510 0.100 1 111 26 26 LEU CA C 58.910 0.300 1 112 26 26 LEU CB C 43.120 0.300 1 113 26 26 LEU N N 116.245 0.150 1 114 27 27 ASP H H 6.672 0.020 1 115 27 27 ASP C C 178.502 0.100 1 116 27 27 ASP CA C 57.628 0.300 1 117 27 27 ASP CB C 40.577 0.300 1 118 27 27 ASP N N 116.284 0.150 1 119 28 28 ALA H H 8.335 0.020 1 120 28 28 ALA C C 180.120 0.100 1 121 28 28 ALA CA C 55.219 0.300 1 122 28 28 ALA CB C 18.638 0.300 1 123 28 28 ALA N N 123.590 0.150 1 124 29 29 ALA C C 179.276 0.100 1 125 29 29 ALA CA C 54.414 0.300 1 126 29 29 ALA CB C 18.315 0.300 1 127 30 30 GLU H H 8.125 0.020 1 128 30 30 GLU C C 182.207 0.100 1 129 30 30 GLU CA C 59.579 0.300 1 130 30 30 GLU CB C 29.205 0.300 1 131 30 30 GLU N N 119.137 0.150 1 132 31 31 THR H H 8.305 0.020 1 133 31 31 THR C C 174.921 0.100 1 134 31 31 THR CA C 66.649 0.300 1 135 31 31 THR CB C 68.666 0.300 1 136 31 31 THR N N 119.425 0.150 1 137 32 32 ALA H H 7.216 0.020 1 138 32 32 ALA C C 176.859 0.100 1 139 32 32 ALA CA C 52.194 0.300 1 140 32 32 ALA CB C 18.844 0.300 1 141 32 32 ALA N N 122.494 0.150 1 142 33 33 GLY H H 7.768 0.020 1 143 33 33 GLY C C 173.923 0.100 1 144 33 33 GLY CA C 45.623 0.300 1 145 33 33 GLY N N 107.345 0.150 1 146 34 34 VAL H H 8.102 0.020 1 147 34 34 VAL C C 174.201 0.100 1 148 34 34 VAL CA C 61.690 0.300 1 149 34 34 VAL CB C 32.031 0.300 1 150 34 34 VAL N N 123.471 0.150 1 151 35 35 GLU H H 8.244 0.020 1 152 35 35 GLU C C 175.515 0.100 1 153 35 35 GLU CA C 55.912 0.300 1 154 35 35 GLU CB C 30.441 0.300 1 155 35 35 GLU N N 126.397 0.150 1 156 36 36 LEU H H 8.177 0.020 1 157 36 36 LEU C C 174.756 0.100 1 158 36 36 LEU CA C 51.567 0.300 1 159 36 36 LEU CB C 43.987 0.300 1 160 36 36 LEU N N 126.448 0.150 1 161 49 49 ALA C C 178.465 0.100 1 162 49 49 ALA CA C 53.480 0.300 1 163 49 49 ALA CB C 18.887 0.300 1 164 50 50 GLY H H 9.567 0.020 1 165 50 50 GLY C C 171.410 0.100 1 166 50 50 GLY CA C 44.017 0.300 1 167 50 50 GLY N N 111.766 0.150 1 168 51 51 LYS H H 9.504 0.020 1 169 51 51 LYS C C 175.432 0.100 1 170 51 51 LYS CA C 55.332 0.300 1 171 51 51 LYS CB C 37.862 0.300 1 172 51 51 LYS N N 121.927 0.150 1 173 52 52 ILE H H 9.581 0.020 1 174 52 52 ILE C C 174.931 0.100 1 175 52 52 ILE CA C 62.435 0.300 1 176 52 52 ILE CB C 40.495 0.300 1 177 52 52 ILE N N 130.124 0.150 1 178 53 53 GLU H H 9.081 0.020 1 179 53 53 GLU C C 175.747 0.100 1 180 53 53 GLU CA C 57.021 0.300 1 181 53 53 GLU CB C 31.466 0.300 1 182 53 53 GLU N N 129.836 0.150 1 183 54 54 SER H H 7.725 0.020 1 184 54 54 SER C C 172.978 0.100 1 185 54 54 SER CA C 57.599 0.300 1 186 54 54 SER CB C 64.895 0.300 1 187 54 54 SER N N 111.673 0.150 1 188 55 55 GLY H H 8.533 0.020 1 189 55 55 GLY C C 172.254 0.100 1 190 55 55 GLY CA C 44.176 0.300 1 191 55 55 GLY N N 110.858 0.150 1 192 56 56 SER H H 7.315 0.020 1 193 56 56 SER CA C 56.959 0.300 1 194 56 56 SER CB C 65.932 0.300 1 195 56 56 SER N N 111.636 0.150 1 196 57 57 VAL H H 8.546 0.020 1 197 57 57 VAL C C 175.026 0.100 1 198 57 57 VAL CA C 58.433 0.300 1 199 57 57 VAL CB C 36.207 0.300 1 200 57 57 VAL N N 113.485 0.150 1 201 58 58 ASP H H 9.191 0.020 1 202 58 58 ASP C C 176.254 0.100 1 203 58 58 ASP CA C 53.081 0.300 1 204 58 58 ASP CB C 43.013 0.300 1 205 58 58 ASP N N 119.952 0.150 1 206 59 59 GLN H H 9.598 0.020 1 207 59 59 GLN C C 177.505 0.100 1 208 59 59 GLN CA C 53.298 0.300 1 209 59 59 GLN CB C 28.358 0.300 1 210 59 59 GLN N N 125.370 0.150 1 211 60 60 SER H H 8.694 0.020 1 212 60 60 SER CA C 61.952 0.300 1 213 60 60 SER CB C 63.251 0.300 1 214 60 60 SER N N 121.318 0.150 1 215 61 61 ASP H H 9.244 0.020 1 216 61 61 ASP C C 177.643 0.100 1 217 61 61 ASP CA C 55.986 0.300 1 218 61 61 ASP CB C 40.406 0.300 1 219 61 61 ASP N N 120.613 0.150 1 220 62 62 GLY H H 8.199 0.020 1 221 62 62 GLY C C 172.785 0.100 1 222 62 62 GLY CA C 45.621 0.300 1 223 62 62 GLY N N 106.565 0.150 1 224 63 63 SER H H 8.798 0.020 1 225 63 63 SER C C 174.720 0.100 1 226 63 63 SER CA C 57.893 0.300 1 227 63 63 SER CB C 65.750 0.300 1 228 63 63 SER N N 112.778 0.150 1 229 64 64 PHE H H 7.615 0.020 1 230 64 64 PHE N N 123.108 0.150 1 231 65 65 LEU H H 8.792 0.020 1 232 65 65 LEU C C 177.824 0.100 1 233 65 65 LEU CA C 53.793 0.300 1 234 65 65 LEU N N 116.414 0.150 1 235 66 66 ASP C C 176.619 0.100 1 236 66 66 ASP CA C 52.442 0.300 1 237 67 67 ASP H H 8.459 0.020 1 238 67 67 ASP C C 179.023 0.100 1 239 67 67 ASP CA C 58.045 0.300 1 240 67 67 ASP CB C 40.612 0.300 1 241 67 67 ASP N N 118.251 0.150 1 242 68 68 GLY H H 8.456 0.020 1 243 68 68 GLY C C 176.899 0.100 1 244 68 68 GLY CA C 47.227 0.300 1 245 68 68 GLY N N 109.419 0.150 1 246 69 69 GLN H H 8.464 0.020 1 247 69 69 GLN C C 179.706 0.100 1 248 69 69 GLN CA C 58.729 0.300 1 249 69 69 GLN N N 122.196 0.150 1 250 70 70 GLN H H 8.191 0.020 1 251 70 70 GLN C C 180.892 0.100 1 252 70 70 GLN CA C 59.635 0.300 1 253 70 70 GLN CB C 28.268 0.300 1 254 70 70 GLN N N 117.819 0.150 1 255 71 71 GLU H H 8.561 0.020 1 256 71 71 GLU C C 178.387 0.100 1 257 71 71 GLU CA C 59.485 0.300 1 258 71 71 GLU CB C 29.246 0.300 1 259 71 71 GLU N N 123.312 0.150 1 260 72 72 GLU H H 7.684 0.020 1 261 72 72 GLU C C 175.957 0.100 1 262 72 72 GLU CA C 57.219 0.300 1 263 72 72 GLU CB C 30.591 0.300 1 264 72 72 GLU N N 117.248 0.150 1 265 73 73 GLY H H 7.603 0.020 1 266 73 73 GLY C C 174.535 0.100 1 267 73 73 GLY CA C 44.700 0.300 1 268 73 73 GLY N N 103.475 0.150 1 269 74 74 TYR H H 7.913 0.020 1 270 74 74 TYR C C 176.114 0.100 1 271 74 74 TYR CA C 60.761 0.300 1 272 74 74 TYR CB C 38.637 0.300 1 273 74 74 TYR N N 119.426 0.150 1 274 75 75 VAL H H 8.642 0.020 1 275 75 75 VAL C C 174.524 0.100 1 276 75 75 VAL CA C 57.774 0.300 1 277 75 75 VAL CB C 34.721 0.300 1 278 75 75 VAL N N 113.796 0.150 1 279 79 79 VAL C C 174.501 0.100 1 280 79 79 VAL CA C 60.061 0.300 1 281 80 80 SER H H 6.415 0.020 1 282 80 80 SER CA C 58.343 0.300 1 283 80 80 SER CB C 66.122 0.300 1 284 80 80 SER N N 114.041 0.150 1 285 81 81 TYR H H 9.402 0.020 1 286 81 81 TYR C C 174.933 0.100 1 287 81 81 TYR CA C 55.047 0.300 1 288 81 81 TYR CB C 39.742 0.300 1 289 81 81 TYR N N 125.957 0.150 1 290 82 82 PRO C C 175.926 0.100 1 291 82 82 PRO CA C 63.771 0.300 1 292 83 83 LYS H H 8.312 0.020 1 293 83 83 LYS CA C 54.315 0.300 1 294 83 83 LYS N N 118.535 0.150 1 295 84 84 SER H H 7.559 0.020 1 296 84 84 SER C C 172.161 0.100 1 297 84 84 SER CA C 56.642 0.300 1 298 84 84 SER CB C 66.155 0.300 1 299 84 84 SER N N 113.780 0.150 1 300 85 85 ASP H H 8.543 0.020 1 301 85 85 ASP CA C 56.434 0.300 1 302 85 85 ASP N N 119.715 0.150 1 303 86 86 CYS H H 8.666 0.020 1 304 86 86 CYS C C 173.652 0.100 1 305 86 86 CYS CA C 58.119 0.300 1 306 86 86 CYS CB C 33.406 0.300 1 307 86 86 CYS N N 119.663 0.150 1 308 87 87 VAL H H 8.621 0.020 1 309 87 87 VAL CA C 62.136 0.300 1 310 87 87 VAL N N 122.929 0.150 1 311 88 88 ILE H H 9.285 0.020 1 312 88 88 ILE C C 173.986 0.100 1 313 88 88 ILE CA C 59.807 0.300 1 314 88 88 ILE CB C 42.624 0.300 1 315 88 88 ILE N N 127.335 0.150 1 316 89 89 HIS H H 9.461 0.020 1 317 89 89 HIS C C 176.297 0.100 1 318 89 89 HIS CA C 54.907 0.300 1 319 89 89 HIS CB C 31.724 0.300 1 320 89 89 HIS N N 128.506 0.150 1 321 90 90 THR H H 8.584 0.020 1 322 90 90 THR C C 174.537 0.100 1 323 90 90 THR CA C 62.023 0.300 1 324 90 90 THR CB C 69.108 0.300 1 325 90 90 THR N N 115.002 0.150 1 326 91 91 HIS H H 9.073 0.020 1 327 91 91 HIS C C 177.906 0.100 1 328 91 91 HIS CA C 58.711 0.300 1 329 91 91 HIS CB C 26.222 0.300 1 330 91 91 HIS N N 112.778 0.150 1 331 92 92 LYS H H 7.420 0.020 1 332 92 92 LYS C C 176.283 0.100 1 333 92 92 LYS CA C 53.637 0.300 1 334 92 92 LYS CB C 31.644 0.300 1 335 92 92 LYS N N 113.852 0.150 1 336 93 93 GLU H H 8.421 0.020 1 337 93 93 GLU C C 177.531 0.100 1 338 93 93 GLU CA C 60.739 0.300 1 339 93 93 GLU CB C 29.319 0.300 1 340 93 93 GLU N N 121.818 0.150 1 341 94 94 GLY H H 8.830 0.020 1 342 94 94 GLY C C 175.483 0.100 1 343 94 94 GLY CA C 46.316 0.300 1 344 94 94 GLY N N 103.123 0.150 1 345 95 95 ASP H H 7.790 0.020 1 346 95 95 ASP CA C 55.419 0.300 1 347 95 95 ASP CB C 40.260 0.300 1 348 95 95 ASP N N 119.712 0.150 1 349 96 96 LEU H H 7.580 0.020 1 350 96 96 LEU C C 175.585 0.100 1 351 96 96 LEU CA C 54.999 0.300 1 352 96 96 LEU CB C 41.588 0.300 1 353 96 96 LEU N N 117.907 0.150 1 354 97 97 TYR H H 7.068 0.020 1 355 97 97 TYR C C 180.380 0.100 1 356 97 97 TYR CA C 59.242 0.300 1 357 97 97 TYR CB C 40.315 0.300 1 358 97 97 TYR N N 123.371 0.150 1 stop_ save_