data_27924 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; scAtg8(K26P,C33V,G116C) ; _BMRB_accession_number 27924 _BMRB_flat_file_name bmr27924.str _Entry_type original _Submission_date 2019-05-23 _Accession_date 2019-05-23 _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 Royappa Grace . . 2 Zheng Yumei . . 3 Yu Qiu . . 4 Schulman Brenda . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 "13C chemical shifts" 192 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-04 update BMRB 'update entry citation' 2019-08-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27922 Atg3 27923 scAtg3FR(86-159) stop_ _Original_release_date 2019-05-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A switch element in the autophagy E2 Atg3 mediates allosteric regulation across the lipidation cascade ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31399562 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zheng Yumei . . 2 Qiu Yu . . 3 Grace Christy . . 4 Liu Xu . . 5 Klionsky Daniel J. . 6 Schulman Brenda A. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 10 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3600 _Page_last 3600 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name scAtg8 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label scAtg8 $scAtg8 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_scAtg8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common scAtg8 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; GSMKSTFKSEYPFEKRKAES ERIADRFPNRIPVIVEKAEK SDIPEIDKRKYLVPADLTVG QFVYVIRKRIMLPPEKAIFI FVNDTLPPTAALMSAIYQEH KDKDGFLYVTYSGENTFC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 LYS 5 3 SER 6 4 THR 7 5 PHE 8 6 LYS 9 7 SER 10 8 GLU 11 9 TYR 12 10 PRO 13 11 PHE 14 12 GLU 15 13 LYS 16 14 ARG 17 15 LYS 18 16 ALA 19 17 GLU 20 18 SER 21 19 GLU 22 20 ARG 23 21 ILE 24 22 ALA 25 23 ASP 26 24 ARG 27 25 PHE 28 26 PRO 29 27 ASN 30 28 ARG 31 29 ILE 32 30 PRO 33 31 VAL 34 32 ILE 35 33 VAL 36 34 GLU 37 35 LYS 38 36 ALA 39 37 GLU 40 38 LYS 41 39 SER 42 40 ASP 43 41 ILE 44 42 PRO 45 43 GLU 46 44 ILE 47 45 ASP 48 46 LYS 49 47 ARG 50 48 LYS 51 49 TYR 52 50 LEU 53 51 VAL 54 52 PRO 55 53 ALA 56 54 ASP 57 55 LEU 58 56 THR 59 57 VAL 60 58 GLY 61 59 GLN 62 60 PHE 63 61 VAL 64 62 TYR 65 63 VAL 66 64 ILE 67 65 ARG 68 66 LYS 69 67 ARG 70 68 ILE 71 69 MET 72 70 LEU 73 71 PRO 74 72 PRO 75 73 GLU 76 74 LYS 77 75 ALA 78 76 ILE 79 77 PHE 80 78 ILE 81 79 PHE 82 80 VAL 83 81 ASN 84 82 ASP 85 83 THR 86 84 LEU 87 85 PRO 88 86 PRO 89 87 THR 90 88 ALA 91 89 ALA 92 90 LEU 93 91 MET 94 92 SER 95 93 ALA 96 94 ILE 97 95 TYR 98 96 GLN 99 97 GLU 100 98 HIS 101 99 LYS 102 100 ASP 103 101 LYS 104 102 ASP 105 103 GLY 106 104 PHE 107 105 LEU 108 106 TYR 109 107 VAL 110 108 THR 111 109 TYR 112 110 SER 113 111 GLY 114 112 GLU 115 113 ASN 116 114 THR 117 115 PHE 118 116 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $scAtg8 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $scAtg8 'recombinant technology' . Saccharomyces cerevisiae . pGEX-4T-1 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 $scAtg8 0.4 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 100 mM 'natural abundance' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CO)CA' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name scAtg8 _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 3 MET H H 8.430 0.020 1 2 1 3 MET CA C 55.772 0.3 1 3 1 3 MET CB C 32.688 0.3 1 4 1 3 MET N N 123.245 0.3 1 5 2 4 LYS H H 8.322 0.020 1 6 2 4 LYS CA C 56.058 0.3 1 7 2 4 LYS CB C 32.879 0.3 1 8 2 4 LYS N N 124.303 0.3 1 9 3 5 SER H H 8.204 0.020 1 10 3 5 SER CA C 57.489 0.3 1 11 3 5 SER CB C 64.071 0.3 1 12 3 5 SER N N 118.700 0.3 1 13 7 9 SER H H 7.510 0.020 1 14 7 9 SER CA C 60.898 0.3 1 15 7 9 SER CB C 63.639 0.3 1 16 7 9 SER N N 112.728 0.3 1 17 8 10 GLU H H 7.725 0.020 1 18 8 10 GLU CA C 57.818 0.3 1 19 8 10 GLU CB C 31.105 0.3 1 20 8 10 GLU N N 122.644 0.3 1 21 9 11 TYR H H 7.115 0.020 1 22 9 11 TYR CA C 58.432 0.3 1 23 9 11 TYR N N 116.555 0.3 1 24 12 14 GLU H H 9.648 0.020 1 25 12 14 GLU CA C 60.255 0.3 1 26 12 14 GLU CB C 28.491 0.3 1 27 12 14 GLU N N 116.042 0.3 1 28 13 15 LYS H H 7.083 0.020 1 29 13 15 LYS CB C 32.537 0.3 1 30 13 15 LYS N N 119.017 0.3 1 31 15 17 LYS H H 8.468 0.020 1 32 15 17 LYS CA C 57.298 0.3 1 33 15 17 LYS CB C 32.497 0.3 1 34 15 17 LYS N N 119.816 0.3 1 35 16 18 ALA H H 7.160 0.020 1 36 16 18 ALA CA C 54.723 0.3 1 37 16 18 ALA CB C 17.998 0.3 1 38 16 18 ALA N N 118.399 0.3 1 39 17 19 GLU H H 7.761 0.020 1 40 17 19 GLU CA C 59.111 0.3 1 41 17 19 GLU CB C 29.064 0.3 1 42 17 19 GLU N N 120.045 0.3 1 43 18 20 SER H H 8.646 0.020 1 44 18 20 SER CA C 59.787 0.3 1 45 18 20 SER CB C 61.896 0.3 1 46 18 20 SER N N 117.779 0.3 1 47 19 21 GLU H H 7.995 0.020 1 48 19 21 GLU CA C 59.785 0.3 1 49 19 21 GLU CB C 29.159 0.3 1 50 19 21 GLU N N 125.156 0.3 1 51 20 22 ARG H H 7.707 0.020 1 52 20 22 ARG CA C 59.302 0.3 1 53 20 22 ARG CB C 30.017 0.3 1 54 20 22 ARG N N 121.575 0.3 1 55 21 23 ILE H H 8.089 0.020 1 56 21 23 ILE CA C 65.406 0.3 1 57 21 23 ILE CB C 35.571 0.3 1 58 21 23 ILE N N 121.073 0.3 1 59 22 24 ALA H H 7.790 0.020 1 60 22 24 ALA CA C 54.437 0.3 1 61 22 24 ALA CB C 17.807 0.3 1 62 22 24 ALA N N 122.178 0.3 1 63 23 25 ASP H H 7.289 0.020 1 64 23 25 ASP CA C 56.249 0.3 1 65 23 25 ASP CB C 42.131 0.3 1 66 23 25 ASP N N 115.583 0.3 1 67 24 26 ARG H H 7.653 0.020 1 68 24 26 ARG CA C 57.108 0.3 1 69 24 26 ARG CB C 31.543 0.3 1 70 24 26 ARG N N 117.065 0.3 1 71 25 27 PHE H H 8.495 0.020 1 72 25 27 PHE CA C 54.246 0.3 1 73 25 27 PHE CB C 38.888 0.3 1 74 25 27 PHE N N 117.693 0.3 1 75 27 29 ASN H H 8.419 0.020 1 76 27 29 ASN CA C 53.197 0.3 1 77 27 29 ASN CB C 37.839 0.3 1 78 27 29 ASN N N 115.323 0.3 1 79 28 30 ARG H H 7.554 0.020 1 80 28 30 ARG CA C 53.292 0.3 1 81 28 30 ARG CB C 32.879 0.3 1 82 28 30 ARG N N 118.344 0.3 1 83 29 31 ILE H H 9.102 0.020 1 84 29 31 ILE CA C 55.867 0.3 1 85 29 31 ILE CB C 38.678 0.3 1 86 29 31 ILE N N 121.966 0.3 1 87 31 33 VAL H H 8.836 0.020 1 88 31 33 VAL CA C 60.351 0.3 1 89 31 33 VAL CB C 35.550 0.3 1 90 31 33 VAL N N 126.725 0.3 1 91 32 34 ILE H H 8.690 0.020 1 92 32 34 ILE CA C 56.631 0.3 1 93 32 34 ILE CB C 36.408 0.3 1 94 32 34 ILE N N 128.555 0.3 1 95 33 35 VAL H H 9.217 0.020 1 96 33 35 VAL CA C 61.305 0.3 1 97 33 35 VAL CB C 33.546 0.3 1 98 33 35 VAL N N 128.575 0.3 1 99 34 36 GLU H H 8.503 0.020 1 100 34 36 GLU CA C 54.341 0.3 1 101 34 36 GLU CB C 34.691 0.3 1 102 34 36 GLU N N 124.025 0.3 1 103 35 37 LYS H H 8.909 0.020 1 104 35 37 LYS CA C 56.058 0.3 1 105 35 37 LYS CB C 32.593 0.3 1 106 35 37 LYS N N 124.691 0.3 1 107 36 38 ALA H H 8.407 0.020 1 108 36 38 ALA CA C 52.815 0.3 1 109 36 38 ALA CB C 18.380 0.3 1 110 36 38 ALA N N 130.286 0.3 1 111 37 39 GLU H H 8.474 0.020 1 112 37 39 GLU CA C 59.302 0.3 1 113 37 39 GLU CB C 30.112 0.3 1 114 37 39 GLU N N 125.667 0.3 1 115 38 40 LYS H H 8.370 0.020 1 116 38 40 LYS CA C 56.535 0.3 1 117 38 40 LYS CB C 31.353 0.3 1 118 38 40 LYS N N 115.877 0.3 1 119 39 41 SER H H 7.196 0.020 1 120 39 41 SER CA C 57.966 0.3 1 121 39 41 SER CB C 64.834 0.3 1 122 39 41 SER N N 113.786 0.3 1 123 40 42 ASP H H 8.627 0.020 1 124 40 42 ASP CA C 53.578 0.3 1 125 40 42 ASP CB C 39.651 0.3 1 126 40 42 ASP N N 128.127 0.3 1 127 41 43 ILE H H 7.523 0.020 1 128 41 43 ILE CA C 59.111 0.3 1 129 41 43 ILE CB C 40.605 0.3 1 130 41 43 ILE N N 124.049 0.3 1 131 43 45 GLU H H 8.316 0.020 1 132 43 45 GLU CA C 56.440 0.3 1 133 43 45 GLU CB C 30.971 0.3 1 134 43 45 GLU N N 121.327 0.3 1 135 44 46 ILE H H 7.937 0.020 1 136 44 46 ILE CA C 60.637 0.3 1 137 44 46 ILE CB C 40.605 0.3 1 138 44 46 ILE N N 125.213 0.3 1 139 45 47 ASP H H 8.360 0.020 1 140 45 47 ASP CA C 55.104 0.3 1 141 45 47 ASP CB C 40.224 0.3 1 142 45 47 ASP N N 124.672 0.3 1 143 46 48 LYS H H 7.091 0.020 1 144 46 48 LYS CA C 55.772 0.3 1 145 46 48 LYS CB C 34.405 0.3 1 146 46 48 LYS N N 122.822 0.3 1 147 48 50 LYS H H 7.148 0.020 1 148 48 50 LYS CA C 55.200 0.3 1 149 48 50 LYS CB C 33.833 0.3 1 150 48 50 LYS N N 120.920 0.3 1 151 49 51 TYR H H 9.440 0.020 1 152 49 51 TYR CA C 57.203 0.3 1 153 49 51 TYR CB C 42.608 0.3 1 154 49 51 TYR N N 126.502 0.3 1 155 50 52 LEU H H 8.257 0.020 1 156 50 52 LEU CA C 53.197 0.3 1 157 50 52 LEU CB C 41.368 0.3 1 158 50 52 LEU N N 124.869 0.3 1 159 51 53 VAL H H 8.635 0.020 1 160 51 53 VAL CA C 59.588 0.3 1 161 51 53 VAL CB C 33.642 0.3 1 162 51 53 VAL N N 125.225 0.3 1 163 53 55 ALA H H 7.806 0.020 1 164 53 55 ALA CA C 54.627 0.3 1 165 53 55 ALA CB C 18.857 0.3 1 166 53 55 ALA N N 124.504 0.3 1 167 54 56 ASP H H 8.016 0.020 1 168 54 56 ASP CA C 52.624 0.3 1 169 54 56 ASP CB C 39.651 0.3 1 170 54 56 ASP N N 111.395 0.3 1 171 55 57 LEU H H 7.193 0.020 1 172 55 57 LEU CA C 55.486 0.3 1 173 55 57 LEU CB C 43.276 0.3 1 174 55 57 LEU N N 121.774 0.3 1 175 56 58 THR H H 8.279 0.020 1 176 56 58 THR CA C 60.351 0.3 1 177 56 58 THR CB C 71.416 0.3 1 178 56 58 THR N N 114.308 0.3 1 179 57 59 VAL H H 8.772 0.020 1 180 57 59 VAL CA C 66.837 0.3 1 181 57 59 VAL CB C 31.543 0.3 1 182 57 59 VAL N N 123.398 0.3 1 183 58 60 GLY H H 9.214 0.020 1 184 58 60 GLY CA C 47.282 0.3 1 185 58 60 GLY N N 105.999 0.3 1 186 59 61 GLN H H 7.889 0.020 1 187 59 61 GLN CA C 58.729 0.3 1 188 59 61 GLN CB C 28.872 0.3 1 189 59 61 GLN N N 121.583 0.3 1 190 60 62 PHE H H 8.581 0.020 1 191 60 62 PHE CA C 60.542 0.3 1 192 60 62 PHE CB C 38.888 0.3 1 193 60 62 PHE N N 124.468 0.3 1 194 61 63 VAL H H 8.621 0.020 1 195 61 63 VAL CA C 67.410 0.3 1 196 61 63 VAL CB C 30.685 0.3 1 197 61 63 VAL N N 120.362 0.3 1 198 62 64 TYR H H 7.091 0.020 1 199 62 64 TYR CA C 61.686 0.3 1 200 62 64 TYR CB C 37.648 0.3 1 201 62 64 TYR N N 118.520 0.3 1 202 63 65 VAL H H 7.250 0.020 1 203 63 65 VAL CA C 66.742 0.3 1 204 63 65 VAL CB C 30.876 0.3 1 205 63 65 VAL N N 120.635 0.3 1 206 64 66 ILE H H 7.092 0.020 1 207 64 66 ILE CA C 64.452 0.3 1 208 64 66 ILE CB C 36.694 0.3 1 209 64 66 ILE N N 119.457 0.3 1 210 65 67 ARG H H 8.375 0.020 1 211 65 67 ARG CA C 60.255 0.3 1 212 65 67 ARG CB C 30.112 0.3 1 213 65 67 ARG N N 119.333 0.3 1 214 66 68 LYS H H 7.564 0.020 1 215 66 68 LYS CA C 58.061 0.3 1 216 66 68 LYS CB C 31.829 0.3 1 217 66 68 LYS N N 116.643 0.3 1 218 67 69 ARG H H 7.575 0.020 1 219 67 69 ARG CA C 57.775 0.3 1 220 67 69 ARG CB C 29.826 0.3 1 221 67 69 ARG N N 119.874 0.3 1 222 68 70 ILE H H 7.515 0.020 1 223 68 70 ILE CA C 61.305 0.3 1 224 68 70 ILE CB C 38.411 0.3 1 225 68 70 ILE N N 112.503 0.3 1 226 69 71 MET H H 7.664 0.020 1 227 69 71 MET CA C 55.677 0.3 1 228 69 71 MET CB C 29.063 0.3 1 229 69 71 MET N N 119.346 0.3 1 230 70 72 LEU H H 7.390 0.020 1 231 70 72 LEU CA C 52.529 0.3 1 232 70 72 LEU CB C 44.039 0.3 1 233 70 72 LEU N N 122.814 0.3 1 234 73 75 GLU H H 8.978 0.020 1 235 73 75 GLU CA C 57.775 0.3 1 236 73 75 GLU CB C 28.205 0.3 1 237 73 75 GLU N N 115.757 0.3 1 238 74 76 LYS H H 7.634 0.020 1 239 74 76 LYS CA C 54.723 0.3 1 240 74 76 LYS CB C 32.783 0.3 1 241 74 76 LYS N N 122.376 0.3 1 242 75 77 ALA H H 8.301 0.020 1 243 75 77 ALA CA C 52.243 0.3 1 244 75 77 ALA CB C 20.669 0.3 1 245 75 77 ALA N N 128.427 0.3 1 246 76 78 ILE H H 7.070 0.020 1 247 76 78 ILE CA C 59.683 0.3 1 248 76 78 ILE CB C 41.082 0.3 1 249 76 78 ILE N N 114.695 0.3 1 250 77 79 PHE H H 8.768 0.020 1 251 77 79 PHE CA C 56.631 0.3 1 252 77 79 PHE CB C 42.227 0.3 1 253 77 79 PHE N N 124.865 0.3 1 254 78 80 ILE H H 7.911 0.020 1 255 78 80 ILE CA C 58.443 0.3 1 256 78 80 ILE CB C 40.033 0.3 1 257 78 80 ILE N N 117.065 0.3 1 258 79 81 PHE H H 8.997 0.020 1 259 79 81 PHE CA C 55.868 0.3 1 260 79 81 PHE CB C 42.704 0.3 1 261 79 81 PHE N N 120.178 0.3 1 262 80 82 VAL H H 8.692 0.020 1 263 80 82 VAL CA C 60.351 0.3 1 264 80 82 VAL CB C 34.310 0.3 1 265 80 82 VAL N N 118.324 0.3 1 266 81 83 ASN H H 9.589 0.020 1 267 81 83 ASN CA C 55.295 0.3 1 268 81 83 ASN CB C 37.362 0.3 1 269 81 83 ASN N N 127.975 0.3 1 270 82 84 ASP H H 8.678 0.020 1 271 82 84 ASP N N 112.487 0.3 1 272 83 85 THR H H 7.933 0.020 1 273 83 85 THR CA C 60.828 0.3 1 274 83 85 THR CB C 71.988 0.3 1 275 83 85 THR N N 113.278 0.3 1 276 84 86 LEU H H 8.397 0.020 1 277 84 86 LEU CA C 52.052 0.3 1 278 84 86 LEU CB C 42.608 0.3 1 279 84 86 LEU N N 126.804 0.3 1 280 87 89 THR H H 8.114 0.020 1 281 87 89 THR CA C 65.216 0.3 1 282 87 89 THR CB C 68.936 0.3 1 283 87 89 THR N N 115.916 0.3 1 284 88 90 ALA H H 7.994 0.020 1 285 88 90 ALA CA C 52.052 0.3 1 286 88 90 ALA CB C 19.143 0.3 1 287 88 90 ALA N N 120.414 0.3 1 288 89 91 ALA H H 7.269 0.020 1 289 89 91 ALA CA C 52.243 0.3 1 290 89 91 ALA CB C 19.238 0.3 1 291 89 91 ALA N N 120.920 0.3 1 292 90 92 LEU H H 8.356 0.020 1 293 90 92 LEU CA C 54.532 0.3 1 294 90 92 LEU CB C 42.513 0.3 1 295 90 92 LEU N N 119.821 0.3 1 296 91 93 MET H H 9.150 0.020 1 297 91 93 MET CA C 56.631 0.3 1 298 91 93 MET CB C 28.777 0.3 1 299 91 93 MET N N 122.049 0.3 1 300 92 94 SER H H 8.533 0.020 1 301 92 94 SER CA C 61.343 0.3 1 302 92 94 SER N N 113.596 0.3 1 303 93 95 ALA H H 6.946 0.020 1 304 93 95 ALA CA C 54.818 0.3 1 305 93 95 ALA CB C 18.380 0.3 1 306 93 95 ALA N N 127.455 0.3 1 307 94 96 ILE H H 7.767 0.020 1 308 94 96 ILE CA C 62.354 0.3 1 309 94 96 ILE CB C 36.122 0.3 1 310 94 96 ILE N N 119.320 0.3 1 311 95 97 TYR H H 8.757 0.020 1 312 95 97 TYR CA C 62.259 0.3 1 313 95 97 TYR CB C 38.984 0.3 1 314 95 97 TYR N N 121.312 0.3 1 315 96 98 GLN H H 7.672 0.020 1 316 96 98 GLN CA C 58.825 0.3 1 317 96 98 GLN CB C 28.205 0.3 1 318 96 98 GLN N N 115.823 0.3 1 319 97 99 GLU H H 7.041 0.020 1 320 97 99 GLU CA C 57.871 0.3 1 321 97 99 GLU CB C 31.257 0.3 1 322 97 99 GLU N N 114.892 0.3 1 323 98 100 HIS H H 8.115 0.020 1 324 98 100 HIS CA C 56.631 0.3 1 325 98 100 HIS CB C 32.593 0.3 1 326 98 100 HIS N N 113.859 0.3 1 327 99 101 LYS H H 7.975 0.020 1 328 99 101 LYS CA C 57.680 0.3 1 329 99 101 LYS CB C 31.639 0.3 1 330 99 101 LYS N N 121.468 0.3 1 331 100 102 ASP H H 8.857 0.020 1 332 100 102 ASP CA C 53.960 0.3 1 333 100 102 ASP CB C 43.276 0.3 1 334 100 102 ASP N N 124.684 0.3 1 335 101 103 LYS H H 8.557 0.020 1 336 101 103 LYS CA C 59.492 0.3 1 337 101 103 LYS CB C 32.688 0.3 1 338 101 103 LYS N N 126.638 0.3 1 339 102 104 ASP H H 10.141 0.020 1 340 102 104 ASP CA C 54.532 0.3 1 341 102 104 ASP CB C 40.033 0.3 1 342 102 104 ASP N N 119.884 0.3 1 343 103 105 GLY H H 8.054 0.020 1 344 103 105 GLY CA C 45.089 0.3 1 345 103 105 GLY N N 106.735 0.3 1 346 105 107 LEU H H 8.207 0.020 1 347 105 107 LEU CA C 53.292 0.3 1 348 105 107 LEU CB C 45.089 0.3 1 349 105 107 LEU N N 120.691 0.3 1 350 106 108 TYR H H 8.926 0.020 1 351 106 108 TYR CA C 58.920 0.3 1 352 106 108 TYR CB C 38.125 0.3 1 353 106 108 TYR N N 128.080 0.3 1 354 107 109 VAL H H 9.376 0.020 1 355 107 109 VAL CA C 60.255 0.3 1 356 107 109 VAL CB C 34.787 0.3 1 357 107 109 VAL N N 124.516 0.3 1 358 108 110 THR H H 8.845 0.020 1 359 108 110 THR CA C 60.255 0.3 1 360 108 110 THR CB C 71.702 0.3 1 361 108 110 THR N N 122.800 0.3 1 362 109 111 TYR H H 8.413 0.020 1 363 109 111 TYR CA C 54.818 0.3 1 364 109 111 TYR CB C 42.418 0.3 1 365 109 111 TYR N N 121.170 0.3 1 366 110 112 SER H H 8.991 0.020 1 367 110 112 SER CA C 56.058 0.3 1 368 110 112 SER CB C 65.979 0.3 1 369 110 112 SER N N 113.662 0.3 1 370 111 113 GLY H H 8.326 0.020 1 371 111 113 GLY CA C 45.184 0.3 1 372 111 113 GLY N N 111.578 0.3 1 373 112 114 GLU H H 8.278 0.020 1 374 112 114 GLU CA C 55.486 0.3 1 375 112 114 GLU CB C 32.783 0.3 1 376 112 114 GLU N N 119.478 0.3 1 377 113 115 ASN H H 8.023 0.020 1 378 113 115 ASN CA C 52.052 0.3 1 379 113 115 ASN CB C 36.694 0.3 1 380 113 115 ASN N N 118.661 0.3 1 381 114 116 THR H H 7.254 0.020 1 382 114 116 THR CA C 60.828 0.3 1 383 114 116 THR CB C 69.794 0.3 1 384 114 116 THR N N 112.907 0.3 1 385 115 117 PHE H H 7.922 0.020 1 386 115 117 PHE CA C 57.489 0.3 1 387 115 117 PHE CB C 39.174 0.3 1 388 115 117 PHE N N 122.385 0.3 1 389 116 118 CYS H H 7.507 0.020 1 390 116 118 CYS CA C 59.111 0.3 1 391 116 118 CYS CB C 28.968 0.3 1 392 116 118 CYS N N 124.527 0.3 1 stop_ save_