data_27922 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; scAtg3(del 1-18, 86-159, 248-278) ; _BMRB_accession_number 27922 _BMRB_flat_file_name bmr27922.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 R. . 2 Zheng Yumei . . 3 Yu Qiu . . 4 Schulman Brenda A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 143 "13C chemical shifts" 233 "15N chemical shifts" 143 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 27923 scAtg3FR(86-159) 27924 scAtg8 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 . loop_ _Keyword Atg3 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Atg3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Atg3 $Atg3 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_Atg3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Atg3 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 189 _Mol_residue_sequence ; GSKSTFLTTGQITPEEFVQA GDYLAHMFPTWKWNEESSDI SYRDFLPKNKQFLIIRKVPA DKRAEQAVEAKDMAQERYYD LYIAYSTSYRVPKMYIVGFN SNGSPLSPEQMFEDISADYR TKTATIEKLPFYKNSVLSVS IHPCKHANVMKILLDKVDSL RVDQYLIVFLKFITSVTPSI QHDYTMEGW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . GLY 2 . SER 3 19 LYS 4 20 SER 5 21 THR 6 22 PHE 7 23 LEU 8 24 THR 9 25 THR 10 26 GLY 11 27 GLN 12 28 ILE 13 29 THR 14 30 PRO 15 31 GLU 16 32 GLU 17 33 PHE 18 34 VAL 19 35 GLN 20 36 ALA 21 37 GLY 22 38 ASP 23 39 TYR 24 40 LEU 25 41 ALA 26 42 HIS 27 43 MET 28 44 PHE 29 45 PRO 30 46 THR 31 47 TRP 32 48 LYS 33 49 TRP 34 50 ASN 35 51 GLU 36 52 GLU 37 53 SER 38 54 SER 39 55 ASP 40 56 ILE 41 57 SER 42 58 TYR 43 59 ARG 44 60 ASP 45 61 PHE 46 62 LEU 47 63 PRO 48 64 LYS 49 65 ASN 50 66 LYS 51 67 GLN 52 68 PHE 53 69 LEU 54 70 ILE 55 71 ILE 56 72 ARG 57 73 LYS 58 74 VAL 59 75 PRO 60 76 ALA 61 77 ASP 62 78 LYS 63 79 ARG 64 80 ALA 65 81 GLU 66 82 GLN 67 83 ALA 68 84 VAL 69 85 GLU 70 160 ALA 71 161 LYS 72 162 ASP 73 163 MET 74 164 ALA 75 165 GLN 76 166 GLU 77 167 ARG 78 168 TYR 79 169 TYR 80 170 ASP 81 171 LEU 82 172 TYR 83 173 ILE 84 174 ALA 85 175 TYR 86 176 SER 87 177 THR 88 178 SER 89 179 TYR 90 180 ARG 91 181 VAL 92 182 PRO 93 183 LYS 94 184 MET 95 185 TYR 96 186 ILE 97 187 VAL 98 188 GLY 99 189 PHE 100 190 ASN 101 191 SER 102 192 ASN 103 193 GLY 104 194 SER 105 195 PRO 106 196 LEU 107 197 SER 108 198 PRO 109 199 GLU 110 200 GLN 111 201 MET 112 202 PHE 113 203 GLU 114 204 ASP 115 205 ILE 116 206 SER 117 207 ALA 118 208 ASP 119 209 TYR 120 210 ARG 121 211 THR 122 212 LYS 123 213 THR 124 214 ALA 125 215 THR 126 216 ILE 127 217 GLU 128 218 LYS 129 219 LEU 130 220 PRO 131 221 PHE 132 222 TYR 133 223 LYS 134 224 ASN 135 225 SER 136 226 VAL 137 227 LEU 138 228 SER 139 229 VAL 140 230 SER 141 231 ILE 142 232 HIS 143 233 PRO 144 234 CYS 145 235 LYS 146 236 HIS 147 237 ALA 148 238 ASN 149 239 VAL 150 240 MET 151 241 LYS 152 242 ILE 153 243 LEU 154 244 LEU 155 245 ASP 156 246 LYS 157 247 VAL 158 279 ASP 159 280 SER 160 281 LEU 161 282 ARG 162 283 VAL 163 284 ASP 164 285 GLN 165 286 TYR 166 287 LEU 167 288 ILE 168 289 VAL 169 290 PHE 170 291 LEU 171 292 LYS 172 293 PHE 173 294 ILE 174 295 THR 175 296 SER 176 297 VAL 177 298 THR 178 299 PRO 179 300 SER 180 301 ILE 181 302 GLN 182 303 HIS 183 304 ASP 184 305 TYR 185 306 THR 186 307 MET 187 308 GLU 188 309 GLY 189 310 TRP 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 $Atg3 "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 $Atg3 '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 $Atg3 0.75 mM '[U-100% 13C; U-100% 15N]' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 $SPARKY $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' 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 Atg3 _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 19 3 LYS H H 8.445 0.020 1 2 19 3 LYS CA C 56.379 0.3 1 3 19 3 LYS CB C 33.280 0.3 1 4 19 3 LYS N N 124.182 0.3 1 5 20 4 SER H H 8.346 0.020 1 6 20 4 SER CA C 58.567 0.3 1 7 20 4 SER CB C 63.397 0.3 1 8 20 4 SER N N 118.132 0.3 1 9 21 5 THR H H 8.737 0.020 1 10 21 5 THR CA C 62.880 0.3 1 11 21 5 THR CB C 69.507 0.3 1 12 21 5 THR N N 118.909 0.3 1 13 22 6 PHE H H 8.710 0.020 1 14 22 6 PHE CA C 56.170 0.3 1 15 22 6 PHE CB C 41.051 0.3 1 16 22 6 PHE N N 125.297 0.3 1 17 24 8 THR H H 7.615 0.020 1 18 24 8 THR CA C 63.442 0.3 1 19 24 8 THR CB C 69.396 0.3 1 20 24 8 THR N N 109.754 0.3 1 21 25 9 THR H H 8.082 0.020 1 22 25 9 THR CA C 62.127 0.3 1 23 25 9 THR CB C 71.659 0.3 1 24 25 9 THR N N 110.184 0.3 1 25 26 10 GLY H H 8.287 0.020 1 26 26 10 GLY CA C 46.141 0.3 1 27 26 10 GLY N N 112.110 0.3 1 28 27 11 GLN H H 8.010 0.020 1 29 27 11 GLN N N 120.742 0.3 1 30 28 12 ILE H H 8.540 0.020 1 31 28 12 ILE N N 112.000 0.3 1 32 29 13 THR H H 9.354 0.020 1 33 29 13 THR CA C 60.202 0.3 1 34 29 13 THR N N 116.366 0.3 1 35 31 15 GLU H H 8.234 0.020 1 36 31 15 GLU N N 116.398 0.3 1 37 32 16 GLU H H 7.724 0.020 1 38 32 16 GLU N N 122.352 0.3 1 39 33 17 PHE H H 8.299 0.020 1 40 33 17 PHE N N 121.043 0.3 1 41 34 18 VAL H H 7.862 0.020 1 42 34 18 VAL CA C 66.942 0.3 1 43 34 18 VAL CB C 31.447 0.3 1 44 34 18 VAL N N 119.920 0.3 1 45 35 19 GLN H H 7.640 0.020 1 46 35 19 GLN CA C 59.418 0.3 1 47 35 19 GLN CB C 28.865 0.3 1 48 35 19 GLN N N 119.334 0.3 1 49 36 20 ALA H H 8.714 0.020 1 50 36 20 ALA CA C 54.037 0.3 1 51 36 20 ALA CB C 18.071 0.3 1 52 36 20 ALA N N 123.495 0.3 1 53 37 21 GLY H H 9.109 0.020 1 54 37 21 GLY CA C 47.942 0.3 1 55 37 21 GLY N N 113.855 0.3 1 56 38 22 ASP H H 9.122 0.020 1 57 38 22 ASP CA C 57.681 0.3 1 58 38 22 ASP CB C 39.808 0.3 1 59 38 22 ASP N N 122.923 0.3 1 60 39 23 TYR H H 7.765 0.020 1 61 39 23 TYR CA C 62.405 0.3 1 62 39 23 TYR CB C 39.306 0.3 1 63 39 23 TYR N N 122.319 0.3 1 64 40 24 LEU H H 7.893 0.020 1 65 40 24 LEU CA C 59.309 0.3 1 66 40 24 LEU N N 122.005 0.3 1 67 41 25 ALA H H 8.217 0.020 1 68 41 25 ALA CA C 53.829 0.3 1 69 41 25 ALA CB C 17.530 0.3 1 70 41 25 ALA N N 118.557 0.3 1 71 42 26 HIS H H 7.621 0.020 1 72 42 26 HIS CA C 57.868 0.3 1 73 42 26 HIS CB C 29.080 0.3 1 74 42 26 HIS N N 115.467 0.3 1 75 43 27 MET H H 7.862 0.020 1 76 43 27 MET CA C 56.412 0.3 1 77 43 27 MET CB C 32.380 0.3 1 78 43 27 MET N N 118.499 0.3 1 79 44 28 PHE H H 8.631 0.020 1 80 44 28 PHE CA C 55.120 0.3 1 81 44 28 PHE CB C 39.769 0.3 1 82 44 28 PHE N N 118.519 0.3 1 83 46 30 THR H H 7.419 0.020 1 84 46 30 THR CA C 63.800 0.3 1 85 46 30 THR CB C 67.889 0.3 1 86 46 30 THR N N 111.495 0.3 1 87 47 31 TRP H H 8.562 0.020 1 88 47 31 TRP CA C 65.242 0.3 1 89 47 31 TRP N N 124.105 0.3 1 90 49 33 TRP H H 8.070 0.020 1 91 49 33 TRP CA C 57.545 0.3 1 92 49 33 TRP N N 120.674 0.3 1 93 50 34 ASN H H 8.388 0.020 1 94 50 34 ASN CA C 55.264 0.3 1 95 50 34 ASN CB C 39.123 0.3 1 96 50 34 ASN N N 119.099 0.3 1 97 51 35 GLU H H 8.046 0.020 1 98 51 35 GLU CA C 55.335 0.3 1 99 51 35 GLU CB C 30.658 0.3 1 100 51 35 GLU N N 118.645 0.3 1 101 52 36 GLU H H 8.723 0.020 1 102 52 36 GLU CA C 57.136 0.3 1 103 52 36 GLU CB C 29.478 0.3 1 104 52 36 GLU N N 123.787 0.3 1 105 53 37 SER H H 7.659 0.020 1 106 53 37 SER CA C 57.416 0.3 1 107 53 37 SER CB C 65.235 0.3 1 108 53 37 SER N N 117.752 0.3 1 109 55 39 ASP H H 8.479 0.020 1 110 55 39 ASP CA C 54.801 0.3 1 111 55 39 ASP CB C 41.027 0.3 1 112 55 39 ASP N N 120.401 0.3 1 113 56 40 ILE H H 7.109 0.020 1 114 56 40 ILE CA C 60.755 0.3 1 115 56 40 ILE CB C 39.664 0.3 1 116 56 40 ILE N N 121.809 0.3 1 117 57 41 SER H H 7.780 0.020 1 118 57 41 SER CA C 55.161 0.3 1 119 57 41 SER CB C 62.333 0.3 1 120 57 41 SER N N 121.678 0.3 1 121 58 42 TYR H H 8.084 0.020 1 122 58 42 TYR CA C 60.372 0.3 1 123 58 42 TYR CB C 39.664 0.3 1 124 58 42 TYR N N 126.160 0.3 1 125 59 43 ARG H H 9.651 0.020 1 126 59 43 ARG CA C 54.412 0.3 1 127 59 43 ARG CB C 30.841 0.3 1 128 59 43 ARG N N 122.981 0.3 1 129 60 44 ASP H H 8.729 0.020 1 130 60 44 ASP CA C 56.523 0.3 1 131 60 44 ASP CB C 40.453 0.3 1 132 60 44 ASP N N 123.113 0.3 1 133 61 45 PHE H H 6.585 0.020 1 134 61 45 PHE CA C 55.949 0.3 1 135 61 45 PHE CB C 37.473 0.3 1 136 61 45 PHE N N 112.764 0.3 1 137 62 46 LEU H H 6.963 0.020 1 138 62 46 LEU CA C 52.003 0.3 1 139 62 46 LEU CB C 44.184 0.3 1 140 62 46 LEU N N 124.036 0.3 1 141 64 48 LYS H H 8.928 0.020 1 142 64 48 LYS CA C 60.883 0.3 1 143 64 48 LYS CB C 32.308 0.3 1 144 64 48 LYS N N 126.365 0.3 1 145 65 49 ASN H H 7.647 0.020 1 146 65 49 ASN CA C 51.605 0.3 1 147 65 49 ASN CB C 36.971 0.3 1 148 65 49 ASN N N 110.940 0.3 1 149 66 50 LYS H H 6.976 0.020 1 150 66 50 LYS CA C 54.559 0.3 1 151 66 50 LYS CB C 32.738 0.3 1 152 66 50 LYS N N 119.231 0.3 1 153 67 51 GLN H H 8.489 0.020 1 154 67 51 GLN CA C 57.311 0.3 1 155 67 51 GLN CB C 30.586 0.3 1 156 67 51 GLN N N 115.599 0.3 1 157 68 52 PHE H H 7.887 0.020 1 158 68 52 PHE CA C 56.666 0.3 1 159 68 52 PHE CB C 39.697 0.3 1 160 68 52 PHE N N 112.215 0.3 1 161 69 53 LEU H H 8.851 0.020 1 162 69 53 LEU CA C 54.309 0.3 1 163 69 53 LEU CB C 46.264 0.3 1 164 69 53 LEU N N 120.997 0.3 1 165 70 54 ILE H H 9.438 0.020 1 166 70 54 ILE CA C 59.637 0.3 1 167 70 54 ILE CB C 43.466 0.3 1 168 70 54 ILE N N 120.301 0.3 1 169 71 55 ILE H H 8.407 0.020 1 170 71 55 ILE CA C 60.587 0.3 1 171 71 55 ILE CB C 40.597 0.3 1 172 71 55 ILE N N 128.811 0.3 1 173 72 56 ARG H H 7.590 0.020 1 174 72 56 ARG CA C 54.068 0.3 1 175 72 56 ARG CB C 32.491 0.3 1 176 72 56 ARG N N 123.245 0.3 1 177 73 57 LYS H H 8.850 0.020 1 178 73 57 LYS CA C 56.591 0.3 1 179 73 57 LYS CB C 30.051 0.3 1 180 73 57 LYS N N 120.828 0.3 1 181 74 58 VAL H H 9.825 0.020 1 182 74 58 VAL CA C 60.849 0.3 1 183 74 58 VAL CB C 32.419 0.3 1 184 74 58 VAL N N 125.911 0.3 1 185 76 60 ALA H H 7.875 0.020 1 186 76 60 ALA CA C 50.597 0.3 1 187 76 60 ALA CB C 21.013 0.3 1 188 76 60 ALA N N 122.747 0.3 1 189 77 61 ASP H H 8.495 0.020 1 190 77 61 ASP CA C 54.650 0.3 1 191 77 61 ASP CB C 41.529 0.3 1 192 77 61 ASP N N 122.249 0.3 1 193 78 62 LYS H H 8.165 0.020 1 194 78 62 LYS CA C 55.885 0.3 1 195 78 62 LYS CB C 33.158 0.3 1 196 78 62 LYS N N 121.593 0.3 1 197 79 63 ARG H H 8.412 0.020 1 198 79 63 ARG CA C 55.805 0.3 1 199 79 63 ARG CB C 31.271 0.3 1 200 79 63 ARG N N 122.387 0.3 1 201 80 64 ALA H H 8.255 0.020 1 202 80 64 ALA CA C 53.581 0.3 1 203 80 64 ALA CB C 18.932 0.3 1 204 80 64 ALA N N 124.446 0.3 1 205 81 65 GLU H H 8.229 0.020 1 206 81 65 GLU CA C 56.656 0.3 1 207 81 65 GLU CB C 30.156 0.3 1 208 81 65 GLU N N 119.070 0.3 1 209 82 66 GLN H H 8.141 0.020 1 210 82 66 GLN CA C 56.114 0.3 1 211 82 66 GLN CB C 29.549 0.3 1 212 82 66 GLN N N 121.018 0.3 1 213 83 67 ALA H H 8.248 0.020 1 214 83 67 ALA CA C 52.577 0.3 1 215 83 67 ALA CB C 19.147 0.3 1 216 83 67 ALA N N 126.028 0.3 1 217 84 68 VAL H H 7.963 0.020 1 218 84 68 VAL CA C 62.978 0.3 1 219 84 68 VAL CB C 32.667 0.3 1 220 84 68 VAL N N 119.407 0.3 1 221 85 69 GLU H H 8.381 0.020 1 222 85 69 GLU CA C 56.666 0.3 1 223 85 69 GLU CB C 30.051 0.3 1 224 85 69 GLU N N 123.245 0.3 1 225 160 70 ALA H H 8.103 0.020 1 226 160 70 ALA CA C 52.954 0.3 1 227 160 70 ALA CB C 19.147 0.3 1 228 160 70 ALA N N 125.471 0.3 1 229 161 71 LYS H H 8.204 0.020 1 230 161 71 LYS CA C 57.102 0.3 1 231 161 71 LYS CB C 32.706 0.3 1 232 161 71 LYS N N 120.506 0.3 1 233 162 72 ASP H H 8.153 0.020 1 234 162 72 ASP CA C 54.514 0.3 1 235 162 72 ASP CB C 41.099 0.3 1 236 162 72 ASP N N 120.638 0.3 1 237 163 73 MET H H 8.088 0.020 1 238 163 73 MET CA C 55.805 0.3 1 239 163 73 MET CB C 32.921 0.3 1 240 163 73 MET N N 121.194 0.3 1 241 164 74 ALA H H 8.261 0.020 1 242 164 74 ALA CA C 52.758 0.3 1 243 164 74 ALA CB C 19.147 0.3 1 244 164 74 ALA N N 125.457 0.3 1 245 165 75 GLN H H 8.198 0.020 1 246 165 75 GLN CA C 55.837 0.3 1 247 165 75 GLN CB C 29.869 0.3 1 248 165 75 GLN N N 120.081 0.3 1 249 166 76 GLU H H 8.438 0.020 1 250 166 76 GLU CA C 57.272 0.3 1 251 166 76 GLU CB C 30.338 0.3 1 252 166 76 GLU N N 123.626 0.3 1 253 167 77 ARG H H 7.900 0.020 1 254 167 77 ARG CA C 54.657 0.3 1 255 167 77 ARG CB C 34.786 0.3 1 256 167 77 ARG N N 121.267 0.3 1 257 168 78 TYR H H 8.381 0.020 1 258 168 78 TYR CA C 56.625 0.3 1 259 168 78 TYR CB C 42.175 0.3 1 260 168 78 TYR N N 117.649 0.3 1 261 169 79 TYR H H 9.781 0.020 1 262 169 79 TYR CA C 57.868 0.3 1 263 169 79 TYR CB C 43.251 0.3 1 264 169 79 TYR N N 121.260 0.3 1 265 170 80 ASP H H 9.502 0.020 1 266 170 80 ASP CA C 53.294 0.3 1 267 170 80 ASP CB C 41.673 0.3 1 268 170 80 ASP N N 123.772 0.3 1 269 171 81 LEU H H 8.437 0.020 1 270 171 81 LEU CA C 53.347 0.3 1 271 171 81 LEU CB C 43.333 0.3 1 272 171 81 LEU N N 120.985 0.3 1 273 172 82 TYR H H 9.353 0.020 1 274 172 82 TYR CA C 55.772 0.3 1 275 172 82 TYR CB C 43.215 0.3 1 276 172 82 TYR N N 118.158 0.3 1 277 173 83 ILE H H 9.432 0.020 1 278 173 83 ILE CA C 61.325 0.3 1 279 173 83 ILE CB C 41.716 0.3 1 280 173 83 ILE N N 120.930 0.3 1 281 175 85 TYR H H 8.758 0.020 1 282 175 85 TYR CA C 58.294 0.3 1 283 175 85 TYR N N 121.622 0.3 1 284 176 86 SER H H 7.685 0.020 1 285 176 86 SER N N 122.537 0.3 1 286 177 87 THR H H 8.461 0.020 1 287 177 87 THR N N 122.634 0.3 1 288 179 89 TYR H H 7.121 0.020 1 289 179 89 TYR N N 116.580 0.3 1 290 180 90 ARG H H 7.931 0.020 1 291 180 90 ARG N N 119.248 0.3 1 292 181 91 VAL H H 6.683 0.020 1 293 181 91 VAL CA C 57.559 0.3 1 294 181 91 VAL CB C 34.675 0.3 1 295 181 91 VAL N N 106.956 0.3 1 296 186 96 ILE H H 9.432 0.020 1 297 186 96 ILE CA C 60.063 0.3 1 298 186 96 ILE CB C 39.664 0.3 1 299 186 96 ILE N N 119.305 0.3 1 300 187 97 VAL H H 8.995 0.020 1 301 187 97 VAL CA C 62.960 0.3 1 302 187 97 VAL CB C 35.145 0.3 1 303 187 97 VAL N N 124.212 0.3 1 304 188 98 GLY H H 7.723 0.020 1 305 188 98 GLY CA C 45.191 0.3 1 306 188 98 GLY N N 114.646 0.3 1 307 189 99 PHE H H 8.983 0.020 1 308 189 99 PHE CA C 57.307 0.3 1 309 189 99 PHE CB C 43.179 0.3 1 310 189 99 PHE N N 120.857 0.3 1 311 190 100 ASN H H 8.660 0.020 1 312 190 100 ASN CA C 52.538 0.3 1 313 190 100 ASN CB C 39.912 0.3 1 314 190 100 ASN N N 117.986 0.3 1 315 191 101 SER H H 8.504 0.020 1 316 191 101 SER CA C 61.668 0.3 1 317 191 101 SER N N 116.091 0.3 1 318 192 102 ASN H H 7.792 0.020 1 319 192 102 ASN CA C 52.825 0.3 1 320 192 102 ASN CB C 38.190 0.3 1 321 192 102 ASN N N 118.074 0.3 1 322 193 103 GLY H H 8.318 0.020 1 323 193 103 GLY CA C 45.508 0.3 1 324 193 103 GLY N N 109.227 0.3 1 325 194 104 SER H H 7.995 0.020 1 326 194 104 SER CA C 56.412 0.3 1 327 194 104 SER CB C 63.011 0.3 1 328 194 104 SER N N 118.792 0.3 1 329 196 106 LEU H H 7.837 0.020 1 330 196 106 LEU CA C 53.730 0.3 1 331 196 106 LEU CB C 42.247 0.3 1 332 196 106 LEU N N 122.989 0.3 1 333 197 107 SER H H 9.027 0.020 1 334 197 107 SER CA C 56.656 0.3 1 335 197 107 SER CB C 62.922 0.3 1 336 197 107 SER N N 119.993 0.3 1 337 199 109 GLU H H 8.588 0.020 1 338 199 109 GLU CA C 60.915 0.3 1 339 199 109 GLU CB C 28.649 0.3 1 340 199 109 GLU N N 116.009 0.3 1 341 200 110 GLN H H 7.625 0.020 1 342 200 110 GLN CA C 58.805 0.3 1 343 200 110 GLN CB C 29.869 0.3 1 344 200 110 GLN N N 119.166 0.3 1 345 201 111 MET H H 7.995 0.020 1 346 201 111 MET CA C 59.473 0.3 1 347 201 111 MET N N 120.286 0.3 1 348 202 112 PHE H H 8.198 0.020 1 349 202 112 PHE CA C 60.882 0.3 1 350 202 112 PHE CB C 38.947 0.3 1 351 202 112 PHE N N 117.649 0.3 1 352 203 113 GLU H H 7.343 0.020 1 353 203 113 GLU CA C 58.425 0.3 1 354 203 113 GLU CB C 30.195 0.3 1 355 203 113 GLU N N 116.199 0.3 1 356 204 114 ASP H H 7.619 0.020 1 357 204 114 ASP CA C 55.346 0.3 1 358 204 114 ASP CB C 40.023 0.3 1 359 204 114 ASP N N 117.554 0.3 1 360 205 115 ILE H H 7.317 0.020 1 361 205 115 ILE CA C 58.635 0.3 1 362 205 115 ILE CB C 38.168 0.3 1 363 205 115 ILE N N 121.463 0.3 1 364 206 116 SER H H 8.771 0.020 1 365 206 116 SER CA C 59.244 0.3 1 366 206 116 SER N N 122.425 0.3 1 367 207 117 ALA H H 9.032 0.020 1 368 207 117 ALA N N 130.349 0.3 1 369 208 118 ASP H H 8.470 0.020 1 370 208 118 ASP CA C 56.353 0.3 1 371 208 118 ASP CB C 40.238 0.3 1 372 208 118 ASP N N 116.595 0.3 1 373 214 124 ALA H H 7.694 0.020 1 374 214 124 ALA CA C 51.546 0.3 1 375 214 124 ALA N N 127.001 0.3 1 376 216 126 ILE H H 8.622 0.020 1 377 216 126 ILE CA C 61.504 0.3 1 378 216 126 ILE CB C 37.727 0.3 1 379 216 126 ILE N N 125.896 0.3 1 380 217 127 GLU H H 8.685 0.020 1 381 217 127 GLU CA C 55.231 0.3 1 382 217 127 GLU CB C 33.997 0.3 1 383 217 127 GLU N N 126.306 0.3 1 384 218 128 LYS H H 8.679 0.020 1 385 218 128 LYS CA C 55.805 0.3 1 386 218 128 LYS CB C 32.347 0.3 1 387 218 128 LYS N N 124.256 0.3 1 388 219 129 LEU H H 8.332 0.020 1 389 219 129 LEU N N 122.998 0.3 1 390 222 132 TYR H H 6.406 0.020 1 391 222 132 TYR CA C 56.034 0.3 1 392 222 132 TYR CB C 41.314 0.3 1 393 222 132 TYR N N 117.752 0.3 1 394 223 133 LYS H H 8.388 0.020 1 395 223 133 LYS CA C 58.839 0.3 1 396 223 133 LYS CB C 32.993 0.3 1 397 223 133 LYS N N 120.945 0.3 1 398 224 134 ASN H H 8.338 0.020 1 399 224 134 ASN CA C 52.504 0.3 1 400 224 134 ASN N N 118.057 0.3 1 401 225 135 SER H H 8.236 0.020 1 402 225 135 SER CA C 58.785 0.3 1 403 225 135 SER CB C 63.409 0.3 1 404 225 135 SER N N 116.683 0.3 1 405 226 136 VAL H H 8.552 0.020 1 406 226 136 VAL CA C 61.504 0.3 1 407 226 136 VAL CB C 34.284 0.3 1 408 226 136 VAL N N 128.709 0.3 1 409 227 137 LEU H H 8.293 0.020 1 410 227 137 LEU CA C 56.165 0.3 1 411 227 137 LEU CB C 42.749 0.3 1 412 227 137 LEU N N 127.053 0.3 1 413 228 138 SER H H 7.979 0.020 1 414 228 138 SER CA C 56.984 0.3 1 415 228 138 SER CB C 62.638 0.3 1 416 228 138 SER N N 117.681 0.3 1 417 246 156 LYS H H 7.424 0.020 1 418 246 156 LYS N N 116.842 0.3 1 419 247 157 VAL H H 7.438 0.020 1 420 247 157 VAL CA C 62.150 0.3 1 421 247 157 VAL CB C 32.667 0.3 1 422 247 157 VAL N N 118.924 0.3 1 423 279 158 ASP H H 8.267 0.020 1 424 279 158 ASP CA C 55.551 0.3 1 425 279 158 ASP CB C 41.526 0.3 1 426 279 158 ASP N N 124.785 0.3 1 427 280 159 SER H H 8.058 0.020 1 428 280 159 SER CA C 58.491 0.3 1 429 280 159 SER CB C 63.266 0.3 1 430 280 159 SER N N 114.734 0.3 1 431 281 160 LEU H H 7.818 0.020 1 432 281 160 LEU CA C 55.446 0.3 1 433 281 160 LEU CB C 43.395 0.3 1 434 281 160 LEU N N 123.684 0.3 1 435 282 161 ARG H H 8.122 0.020 1 436 282 161 ARG CA C 54.801 0.3 1 437 282 161 ARG CB C 32.634 0.3 1 438 282 161 ARG N N 122.659 0.3 1 439 283 162 VAL H H 8.558 0.020 1 440 283 162 VAL CA C 58.158 0.3 1 441 283 162 VAL CB C 29.980 0.3 1 442 283 162 VAL N N 123.966 0.3 1 443 284 163 ASP H H 7.856 0.020 1 444 284 163 ASP CA C 55.662 0.3 1 445 284 163 ASP CB C 38.947 0.3 1 446 284 163 ASP N N 116.548 0.3 1 447 285 164 GLN H H 7.400 0.020 1 448 285 164 GLN CA C 55.870 0.3 1 449 285 164 GLN CB C 29.478 0.3 1 450 285 164 GLN N N 114.368 0.3 1 451 286 165 TYR H H 8.008 0.020 1 452 286 165 TYR CA C 54.446 0.3 1 453 286 165 TYR N N 120.960 0.3 1 454 287 166 LEU H H 8.460 0.020 1 455 287 166 LEU N N 112.541 0.3 1 456 288 167 ILE H H 7.292 0.020 1 457 288 167 ILE CA C 64.220 0.3 1 458 288 167 ILE CB C 36.795 0.3 1 459 288 167 ILE N N 120.945 0.3 1 460 289 168 VAL H H 7.099 0.020 1 461 289 168 VAL CA C 66.680 0.3 1 462 289 168 VAL N N 119.934 0.3 1 463 290 169 PHE H H 8.035 0.020 1 464 290 169 PHE N N 120.911 0.3 1 465 291 170 LEU H H 8.312 0.020 1 466 291 170 LEU CA C 57.715 0.3 1 467 291 170 LEU CB C 41.060 0.3 1 468 291 170 LEU N N 120.096 0.3 1 469 292 171 LYS H H 7.747 0.020 1 470 292 171 LYS N N 121.745 0.3 1 471 293 172 PHE H H 7.456 0.020 1 472 293 172 PHE N N 121.917 0.3 1 473 295 174 THR H H 7.873 0.020 1 474 295 174 THR CA C 65.730 0.3 1 475 295 174 THR N N 114.598 0.3 1 476 296 175 SER H H 7.158 0.020 1 477 296 175 SER CA C 60.917 0.3 1 478 296 175 SER N N 116.423 0.3 1 479 300 179 SER H H 8.445 0.020 1 480 300 179 SER CA C 58.785 0.3 1 481 300 179 SER N N 113.252 0.3 1 482 301 180 ILE H H 7.369 0.020 1 483 301 180 ILE CA C 62.764 0.3 1 484 301 180 ILE CB C 37.832 0.3 1 485 301 180 ILE N N 123.820 0.3 1 486 302 181 GLN H H 8.418 0.020 1 487 302 181 GLN CA C 56.489 0.3 1 488 302 181 GLN N N 128.702 0.3 1 489 303 182 HIS H H 8.033 0.020 1 490 303 182 HIS CA C 55.805 0.3 1 491 303 182 HIS CB C 30.769 0.3 1 492 303 182 HIS N N 122.161 0.3 1 493 304 183 ASP H H 7.862 0.020 1 494 304 183 ASP CA C 54.446 0.3 1 495 304 183 ASP CB C 41.386 0.3 1 496 304 183 ASP N N 121.018 0.3 1 497 305 184 TYR H H 7.749 0.020 1 498 305 184 TYR CA C 57.210 0.3 1 499 305 184 TYR CB C 38.334 0.3 1 500 305 184 TYR N N 120.810 0.3 1 501 306 185 THR H H 7.786 0.020 1 502 306 185 THR CA C 62.518 0.3 1 503 306 185 THR CB C 69.611 0.3 1 504 306 185 THR N N 115.306 0.3 1 505 307 186 MET H H 7.995 0.020 1 506 307 186 MET CA C 55.231 0.3 1 507 307 186 MET CB C 33.423 0.3 1 508 307 186 MET N N 122.674 0.3 1 509 308 187 GLU H H 8.293 0.020 1 510 308 187 GLU CA C 57.383 0.3 1 511 308 187 GLU CB C 29.908 0.3 1 512 308 187 GLU N N 122.981 0.3 1 513 309 188 GLY H H 8.394 0.020 1 514 309 188 GLY CA C 45.584 0.3 1 515 309 188 GLY N N 111.512 0.3 1 516 310 189 TRP H H 7.552 0.020 1 517 310 189 TRP CA C 58.603 0.3 1 518 310 189 TRP CB C 30.195 0.3 1 519 310 189 TRP N N 126.716 0.3 1 stop_ save_