data_34124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Drosophila melanogaster Loquacious dsRBD1 ; _BMRB_accession_number 34124 _BMRB_flat_file_name bmr34124.str _Entry_type original _Submission_date 2017-04-16 _Accession_date 2017-04-16 _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 Tants J.N. . . 2 Fesser S. . . 3 Kern T. . . 4 Stehle R. . . 5 Geerlof A. . . 6 Wunderlich C. . . 7 Hartlmuller C. . . 8 Boettcher R. . . 9 Kunzelmann S. . . 10 Lange O. . . 11 Kreutz C. . . 12 Foerstemann K. . . 13 Sattler M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 373 "13C chemical shifts" 237 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-26 update BMRB 'update entry citation' 2017-10-31 original author 'original release' stop_ _Original_release_date 2017-09-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular basis for asymmetry sensing of siRNAs by the Drosophila Loqs-PD / Dcr-2 complex in RNA interference ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29040648 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tants J.N. . . 2 Fesser S. . . 3 Kern T. . . 4 Stehle R. . . 5 Geerlof A. . . 6 Wunderlich C. . . 7 Boettcher R. . . 8 Kunzelmann S. . . 9 Lange O. . . 10 Kreutz C. . . 11 Foerstemann K. . . 12 Sattler M. . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 45 _Journal_issue 21 _Journal_ASTM NARHAD _Journal_ISSN 1362-4962 _Journal_CSD 0389 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12536 _Page_last 12550 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Loquacious, isoform B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _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 entity_1 _Molecular_mass 9105.568 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; NGLAMKTPVSILQELLSRRG ITPGYELVQIEGAIHEPTFR FRVSFKDKDTPFTAMGAGRS KKEAKHAAARALIDKLIGAQ LPE ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLY 3 LEU 4 ALA 5 MET 6 LYS 7 THR 8 PRO 9 VAL 10 SER 11 ILE 12 LEU 13 GLN 14 GLU 15 LEU 16 LEU 17 SER 18 ARG 19 ARG 20 GLY 21 ILE 22 THR 23 PRO 24 GLY 25 TYR 26 GLU 27 LEU 28 VAL 29 GLN 30 ILE 31 GLU 32 GLY 33 ALA 34 ILE 35 HIS 36 GLU 37 PRO 38 THR 39 PHE 40 ARG 41 PHE 42 ARG 43 VAL 44 SER 45 PHE 46 LYS 47 ASP 48 LYS 49 ASP 50 THR 51 PRO 52 PHE 53 THR 54 ALA 55 MET 56 GLY 57 ALA 58 GLY 59 ARG 60 SER 61 LYS 62 LYS 63 GLU 64 ALA 65 LYS 66 HIS 67 ALA 68 ALA 69 ALA 70 ARG 71 ALA 72 LEU 73 ILE 74 ASP 75 LYS 76 LEU 77 ILE 78 GLY 79 ALA 80 GLN 81 LEU 82 PRO 83 GLU 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 _Gene_mnemonic $entity_1 'Fruit fly' 7227 . . Drosophila melanogaster 'loqs, Dmel\CG6866, dRax, loq, LOQS, Loqs, R3D1, r3d1, R3D1-L, R3D1-S, TRBP, CG6866, Dmel_CG6866' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 g/L [U-13C; U-15N] dsRBD1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 g/L '[U-13C; U-15N]' NaCl 500 mM 'natural abundance' 'PO4 buffer' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C 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' 520 . mM pH 6.5 . pH pressure 101325 . Pa 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 entity_1 _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 ASN CA C 41.197 . . 2 1 1 ASN CB C 55.214 . . 3 2 2 GLY H H 8.303 . . 4 2 2 GLY CA C 45.918 . . 5 2 2 GLY N N 113.953 . . 6 3 3 LEU H H 8.240 . . 7 3 3 LEU HA H 4.273 . . 8 3 3 LEU HB2 H 1.605 . . 9 3 3 LEU HB3 H 1.539 . . 10 3 3 LEU HG H 1.567 . . 11 3 3 LEU HD1 H 0.885 . . 12 3 3 LEU HD2 H 0.826 . . 13 3 3 LEU CA C 55.405 . . 14 3 3 LEU CB C 42.280 . . 15 3 3 LEU CG C 27.026 . . 16 3 3 LEU CD1 C 25.231 . . 17 3 3 LEU CD2 C 23.594 . . 18 3 3 LEU N N 121.495 . . 19 4 4 ALA H H 8.199 . . 20 4 4 ALA HA H 4.258 . . 21 4 4 ALA HB H 1.401 . . 22 4 4 ALA CA C 52.716 . . 23 4 4 ALA CB C 19.370 . . 24 4 4 ALA N N 123.889 . . 25 5 5 MET H H 8.450 . . 26 5 5 MET HE H 2.056 . . 27 5 5 MET CE C 17.016 . . 28 5 5 MET N N 119.390 . . 29 6 6 LYS H H 8.204 . . 30 6 6 LYS HA H 4.378 . . 31 6 6 LYS HG2 H 1.431 . . 32 6 6 LYS HG3 H 1.368 . . 33 6 6 LYS CA C 56.265 . . 34 6 6 LYS CB C 33.602 . . 35 6 6 LYS CG C 25.139 . . 36 6 6 LYS CD C 29.303 . . 37 6 6 LYS CE C 42.068 . . 38 6 6 LYS N N 122.646 . . 39 7 7 THR H H 8.240 . . 40 7 7 THR HA H 4.601 . . 41 7 7 THR HB H 4.032 . . 42 7 7 THR HG2 H 1.286 . . 43 7 7 THR CA C 59.168 . . 44 7 7 THR CB C 69.472 . . 45 7 7 THR CG2 C 21.327 . . 46 7 7 THR N N 112.581 . . 47 9 9 VAL H H 6.601 . . 48 9 9 VAL HA H 3.495 . . 49 9 9 VAL HB H 1.718 . . 50 9 9 VAL HG1 H 0.644 . . 51 9 9 VAL HG2 H 0.765 . . 52 9 9 VAL CA C 65.708 . . 53 9 9 VAL CB C 32.829 . . 54 9 9 VAL CG1 C 22.683 . . 55 9 9 VAL CG2 C 20.313 . . 56 9 9 VAL N N 114.002 . . 57 10 10 SER H H 7.714 . . 58 10 10 SER HA H 4.202 . . 59 10 10 SER HB2 H 3.977 . . 60 10 10 SER HB3 H 3.842 . . 61 10 10 SER CA C 61.948 . . 62 10 10 SER CB C 62.787 . . 63 10 10 SER N N 118.849 . . 64 11 11 ILE H H 8.437 . . 65 11 11 ILE HA H 3.637 . . 66 11 11 ILE HB H 1.645 . . 67 11 11 ILE HG12 H 0.938 . . 68 11 11 ILE HG13 H 0.833 . . 69 11 11 ILE HG2 H 0.827 . . 70 11 11 ILE HD1 H 0.648 . . 71 11 11 ILE CA C 65.257 . . 72 11 11 ILE CB C 38.268 . . 73 11 11 ILE CG1 C 29.015 . . 74 11 11 ILE CG2 C 17.015 . . 75 11 11 ILE CD1 C 13.158 . . 76 11 11 ILE N N 124.535 . . 77 12 12 LEU H H 8.270 . . 78 12 12 LEU HA H 3.899 . . 79 12 12 LEU HB2 H 1.479 . . 80 12 12 LEU HB3 H 1.479 . . 81 12 12 LEU HG H 1.011 . . 82 12 12 LEU CA C 58.132 . . 83 12 12 LEU CB C 41.144 . . 84 12 12 LEU CG C 26.916 . . 85 12 12 LEU N N 120.091 . . 86 13 13 GLN H H 7.855 . . 87 13 13 GLN HA H 3.757 . . 88 13 13 GLN HB2 H 2.221 . . 89 13 13 GLN HB3 H 2.221 . . 90 13 13 GLN HG2 H 2.383 . . 91 13 13 GLN HG3 H 2.383 . . 92 13 13 GLN CA C 59.331 . . 93 13 13 GLN CB C 28.616 . . 94 13 13 GLN N N 117.565 . . 95 14 14 GLU H H 8.139 . . 96 14 14 GLU HA H 3.988 . . 97 14 14 GLU HB2 H 2.087 . . 98 14 14 GLU HB3 H 2.087 . . 99 14 14 GLU HG2 H 2.371 . . 100 14 14 GLU HG3 H 2.371 . . 101 14 14 GLU CA C 59.704 . . 102 14 14 GLU CB C 29.332 . . 103 14 14 GLU CG C 36.291 . . 104 14 14 GLU N N 120.765 . . 105 15 15 LEU H H 8.147 . . 106 15 15 LEU HA H 3.929 . . 107 15 15 LEU HB2 H 1.757 . . 108 15 15 LEU HB3 H 1.508 . . 109 15 15 LEU HG H 1.681 . . 110 15 15 LEU HD1 H 0.768 . . 111 15 15 LEU HD2 H 0.757 . . 112 15 15 LEU CA C 58.342 . . 113 15 15 LEU CB C 42.614 . . 114 15 15 LEU CG C 26.806 . . 115 15 15 LEU CD1 C 25.168 . . 116 15 15 LEU CD2 C 24.230 . . 117 15 15 LEU N N 120.442 . . 118 16 16 LEU H H 8.059 . . 119 16 16 LEU HA H 3.846 . . 120 16 16 LEU HB2 H 1.404 . . 121 16 16 LEU HB3 H 1.106 . . 122 16 16 LEU HG H 0.603 . . 123 16 16 LEU HD1 H 0.104 . . 124 16 16 LEU HD2 H -0.192 . . 125 16 16 LEU CA C 56.690 . . 126 16 16 LEU CB C 40.481 . . 127 16 16 LEU CG C 22.682 . . 128 16 16 LEU CD1 C 25.737 . . 129 16 16 LEU CD2 C 20.605 . . 130 16 16 LEU N N 116.940 . . 131 17 17 SER H H 8.564 . . 132 17 17 SER HA H 4.177 . . 133 17 17 SER HB2 H 4.033 . . 134 17 17 SER HB3 H 4.033 . . 135 17 17 SER CA C 61.981 . . 136 17 17 SER CB C 69.495 . . 137 17 17 SER N N 118.334 . . 138 18 18 ARG H H 7.370 . . 139 18 18 ARG HA H 4.171 . . 140 18 18 ARG HB2 H 1.914 . . 141 18 18 ARG HB3 H 1.843 . . 142 18 18 ARG CA C 58.895 . . 143 18 18 ARG CB C 30.369 . . 144 18 18 ARG CG C 27.269 . . 145 18 18 ARG CD C 43.363 . . 146 18 18 ARG N N 121.185 . . 147 19 19 ARG H H 7.415 . . 148 19 19 ARG HA H 4.482 . . 149 19 19 ARG HB2 H 2.139 . . 150 19 19 ARG HB3 H 1.576 . . 151 19 19 ARG CA C 55.433 . . 152 19 19 ARG CB C 31.986 . . 153 19 19 ARG CG C 27.144 . . 154 19 19 ARG N N 115.510 . . 155 20 20 GLY H H 7.839 . . 156 20 20 GLY HA2 H 3.997 . . 157 20 20 GLY HA3 H 3.851 . . 158 20 20 GLY CA C 46.348 . . 159 20 20 GLY N N 108.261 . . 160 21 21 ILE H H 7.419 . . 161 21 21 ILE HA H 4.209 . . 162 21 21 ILE HB H 1.217 . . 163 21 21 ILE HG12 H 1.387 . . 164 21 21 ILE HG13 H 1.005 . . 165 21 21 ILE HG2 H 0.546 . . 166 21 21 ILE HD1 H 0.718 . . 167 21 21 ILE CA C 60.305 . . 168 21 21 ILE CB C 41.032 . . 169 21 21 ILE CG1 C 27.400 . . 170 21 21 ILE CG2 C 18.455 . . 171 21 21 ILE CD1 C 13.749 . . 172 21 21 ILE N N 121.107 . . 173 22 22 THR H H 8.562 . . 174 22 22 THR HA H 4.731 . . 175 22 22 THR HB H 3.957 . . 176 22 22 THR HG2 H 1.281 . . 177 22 22 THR CA C 59.127 . . 178 22 22 THR CB C 71.055 . . 179 22 22 THR CG2 C 21.616 . . 180 22 22 THR N N 123.050 . . 181 23 23 PRO HA H 4.712 . . 182 23 23 PRO HB2 H 1.957 . . 183 23 23 PRO HB3 H 1.695 . . 184 23 23 PRO HG2 H 1.860 . . 185 23 23 PRO HG3 H 1.860 . . 186 23 23 PRO CA C 62.197 . . 187 23 23 PRO CB C 32.461 . . 188 23 23 PRO CG C 26.773 . . 189 24 24 GLY H H 8.844 . . 190 24 24 GLY HA2 H 4.658 . . 191 24 24 GLY HA3 H 3.660 . . 192 24 24 GLY CA C 44.650 . . 193 24 24 GLY N N 108.239 . . 194 25 25 TYR H H 8.885 . . 195 25 25 TYR HA H 5.422 . . 196 25 25 TYR HB2 H 3.005 . . 197 25 25 TYR HB3 H 2.848 . . 198 25 25 TYR CA C 57.795 . . 199 25 25 TYR CB C 41.577 . . 200 25 25 TYR N N 121.941 . . 201 26 26 GLU H H 9.297 . . 202 26 26 GLU HA H 4.655 . . 203 26 26 GLU HB2 H 1.886 . . 204 26 26 GLU HB3 H 1.886 . . 205 26 26 GLU HG2 H 2.070 . . 206 26 26 GLU HG3 H 2.070 . . 207 26 26 GLU CA C 54.978 . . 208 26 26 GLU CB C 34.232 . . 209 26 26 GLU CG C 36.177 . . 210 26 26 GLU N N 121.635 . . 211 27 27 LEU H H 8.646 . . 212 27 27 LEU HA H 3.478 . . 213 27 27 LEU HG H 1.190 . . 214 27 27 LEU HD1 H 0.820 . . 215 27 27 LEU HD2 H 0.748 . . 216 27 27 LEU CA C 55.151 . . 217 27 27 LEU CB C 41.308 . . 218 27 27 LEU CG C 27.252 . . 219 27 27 LEU CD1 C 26.172 . . 220 27 27 LEU CD2 C 24.399 . . 221 27 27 LEU N N 128.728 . . 222 28 28 VAL H H 8.667 . . 223 28 28 VAL HA H 4.066 . . 224 28 28 VAL HB H 1.810 . . 225 28 28 VAL HG2 H 0.823 . . 226 28 28 VAL CA C 62.911 . . 227 28 28 VAL CB C 33.261 . . 228 28 28 VAL N N 126.823 . . 229 29 29 GLN H H 7.856 . . 230 29 29 GLN HA H 4.470 . . 231 29 29 GLN HG2 H 2.216 . . 232 29 29 GLN HG3 H 2.161 . . 233 29 29 GLN CA C 55.536 . . 234 29 29 GLN CB C 31.927 . . 235 29 29 GLN CG C 33.791 . . 236 29 29 GLN N N 119.572 . . 237 30 30 ILE H H 8.346 . . 238 30 30 ILE HA H 4.321 . . 239 30 30 ILE HB H 1.601 . . 240 30 30 ILE HG12 H 1.437 . . 241 30 30 ILE HG13 H 0.923 . . 242 30 30 ILE HG2 H 0.554 . . 243 30 30 ILE HD1 H 0.804 . . 244 30 30 ILE CA C 60.950 . . 245 30 30 ILE CB C 39.426 . . 246 30 30 ILE CG1 C 27.493 . . 247 30 30 ILE CG2 C 17.570 . . 248 30 30 ILE CD1 C 13.289 . . 249 30 30 ILE N N 123.618 . . 250 31 31 GLU HA H 4.074 . . 251 31 31 GLU HB2 H 2.107 . . 252 31 31 GLU HB3 H 2.107 . . 253 31 31 GLU HG2 H 2.056 . . 254 31 31 GLU HG3 H 2.056 . . 255 31 31 GLU CA C 65.325 . . 256 31 31 GLU CB C 32.900 . . 257 31 31 GLU CG C 28.814 . . 258 32 32 GLY H H 8.399 . . 259 32 32 GLY HA2 H 4.149 . . 260 32 32 GLY HA3 H 3.783 . . 261 32 32 GLY CA C 44.861 . . 262 32 32 GLY N N 109.637 . . 263 33 33 ALA H H 8.076 . . 264 33 33 ALA HA H 4.248 . . 265 33 33 ALA HB H 1.362 . . 266 33 33 ALA CA C 52.400 . . 267 33 33 ALA CB C 19.682 . . 268 33 33 ALA N N 123.127 . . 269 34 34 ILE H H 8.171 . . 270 34 34 ILE HA H 3.866 . . 271 34 34 ILE HB H 1.776 . . 272 34 34 ILE HG12 H 1.318 . . 273 34 34 ILE HG13 H 1.100 . . 274 34 34 ILE HG2 H 0.781 . . 275 34 34 ILE HD1 H 0.810 . . 276 34 34 ILE CA C 62.862 . . 277 34 34 ILE CB C 38.435 . . 278 34 34 ILE CG1 C 27.553 . . 279 34 34 ILE CG2 C 17.376 . . 280 34 34 ILE CD1 C 13.167 . . 281 34 34 ILE N N 118.954 . . 282 35 35 HIS H H 8.284 . . 283 35 35 HIS HA H 4.173 . . 284 35 35 HIS HB2 H 3.225 . . 285 35 35 HIS HB3 H 3.024 . . 286 35 35 HIS HD2 H 6.836 . . 287 35 35 HIS CA C 59.670 . . 288 35 35 HIS CB C 30.828 . . 289 35 35 HIS CD2 C 119.180 . . 290 35 35 HIS N N 116.992 . . 291 36 36 GLU H H 8.796 . . 292 36 36 GLU HA H 4.392 . . 293 36 36 GLU HB2 H 2.069 . . 294 36 36 GLU HB3 H 1.973 . . 295 36 36 GLU CA C 55.533 . . 296 36 36 GLU CB C 32.477 . . 297 36 36 GLU N N 126.777 . . 298 37 37 PRO HA H 4.413 . . 299 37 37 PRO HB2 H 2.265 . . 300 37 37 PRO HB3 H 1.933 . . 301 37 37 PRO HD2 H 3.816 . . 302 37 37 PRO HD3 H 3.626 . . 303 37 37 PRO CA C 63.366 . . 304 37 37 PRO CB C 32.116 . . 305 37 37 PRO CG C 27.581 . . 306 37 37 PRO CD C 50.625 . . 307 38 38 THR H H 8.015 . . 308 38 38 THR HA H 4.397 . . 309 38 38 THR HB H 3.807 . . 310 38 38 THR HG2 H 1.018 . . 311 38 38 THR CA C 62.679 . . 312 38 38 THR CB C 70.988 . . 313 38 38 THR CG2 C 21.373 . . 314 38 38 THR N N 114.802 . . 315 39 39 PHE H H 8.896 . . 316 39 39 PHE HA H 4.714 . . 317 39 39 PHE HB2 H 2.682 . . 318 39 39 PHE HB3 H 2.682 . . 319 39 39 PHE HD1 H 6.992 . . 320 39 39 PHE HD2 H 6.992 . . 321 39 39 PHE HE1 H 7.374 . . 322 39 39 PHE HE2 H 7.374 . . 323 39 39 PHE CA C 57.815 . . 324 39 39 PHE CB C 42.114 . . 325 39 39 PHE N N 122.776 . . 326 40 40 ARG H H 8.627 . . 327 40 40 ARG HA H 5.530 . . 328 40 40 ARG HB2 H 1.676 . . 329 40 40 ARG HB3 H 1.676 . . 330 40 40 ARG HD2 H 3.185 . . 331 40 40 ARG HD3 H 2.996 . . 332 40 40 ARG CA C 55.189 . . 333 40 40 ARG CB C 33.189 . . 334 40 40 ARG CG C 28.044 . . 335 40 40 ARG CD C 43.273 . . 336 40 40 ARG N N 119.737 . . 337 41 41 PHE H H 9.350 . . 338 41 41 PHE HA H 5.393 . . 339 41 41 PHE HB2 H 2.752 . . 340 41 41 PHE HB3 H 2.752 . . 341 41 41 PHE HD1 H 7.119 . . 342 41 41 PHE HD2 H 7.119 . . 343 41 41 PHE HE1 H 7.241 . . 344 41 41 PHE HE2 H 7.241 . . 345 41 41 PHE CA C 56.738 . . 346 41 41 PHE CB C 45.253 . . 347 41 41 PHE N N 124.369 . . 348 42 42 ARG H H 9.343 . . 349 42 42 ARG HA H 5.433 . . 350 42 42 ARG HB2 H 1.613 . . 351 42 42 ARG HB3 H 1.613 . . 352 42 42 ARG HD2 H 3.129 . . 353 42 42 ARG HD3 H 3.073 . . 354 42 42 ARG CA C 54.637 . . 355 42 42 ARG CB C 34.824 . . 356 42 42 ARG CG C 27.610 . . 357 42 42 ARG CD C 43.796 . . 358 42 42 ARG N N 119.916 . . 359 43 43 VAL H H 9.190 . . 360 43 43 VAL HA H 5.387 . . 361 43 43 VAL HB H 1.565 . . 362 43 43 VAL HG1 H 0.746 . . 363 43 43 VAL HG2 H 0.154 . . 364 43 43 VAL CA C 58.072 . . 365 43 43 VAL CB C 35.111 . . 366 43 43 VAL CG1 C 21.101 . . 367 43 43 VAL CG2 C 21.484 . . 368 43 43 VAL N N 127.221 . . 369 44 44 SER H H 8.576 . . 370 44 44 SER HA H 5.671 . . 371 44 44 SER HB2 H 3.742 . . 372 44 44 SER HB3 H 3.676 . . 373 44 44 SER CA C 56.849 . . 374 44 44 SER CB C 67.508 . . 375 44 44 SER N N 118.555 . . 376 45 45 PHE H H 8.638 . . 377 45 45 PHE HA H 4.892 . . 378 45 45 PHE HB2 H 3.024 . . 379 45 45 PHE HB3 H 2.957 . . 380 45 45 PHE HD1 H 6.878 . . 381 45 45 PHE HD2 H 6.878 . . 382 45 45 PHE HE1 H 6.539 . . 383 45 45 PHE HE2 H 6.539 . . 384 45 45 PHE CA C 57.195 . . 385 45 45 PHE CB C 41.213 . . 386 45 45 PHE N N 115.494 . . 387 46 46 LYS H H 8.699 . . 388 46 46 LYS HA H 4.859 . . 389 46 46 LYS HB2 H 1.608 . . 390 46 46 LYS HB3 H 1.608 . . 391 46 46 LYS HG2 H 1.230 . . 392 46 46 LYS HG3 H 1.134 . . 393 46 46 LYS HE2 H 2.897 . . 394 46 46 LYS HE3 H 2.827 . . 395 46 46 LYS CA C 55.655 . . 396 46 46 LYS CB C 35.390 . . 397 46 46 LYS CG C 25.263 . . 398 46 46 LYS CD C 29.558 . . 399 46 46 LYS CE C 42.017 . . 400 46 46 LYS N N 120.266 . . 401 47 47 ASP H H 8.535 . . 402 47 47 ASP HA H 4.903 . . 403 47 47 ASP HB2 H 2.998 . . 404 47 47 ASP HB3 H 2.527 . . 405 47 47 ASP CA C 53.238 . . 406 47 47 ASP CB C 43.219 . . 407 47 47 ASP N N 123.551 . . 408 48 48 LYS H H 8.922 . . 409 48 48 LYS HA H 3.825 . . 410 48 48 LYS HB2 H 2.169 . . 411 48 48 LYS HB3 H 1.903 . . 412 48 48 LYS CA C 58.958 . . 413 48 48 LYS CB C 30.286 . . 414 48 48 LYS CD C 27.445 . . 415 48 48 LYS CE C 43.533 . . 416 48 48 LYS N N 123.932 . . 417 49 49 ASP H H 8.527 . . 418 49 49 ASP HB2 H 2.835 . . 419 49 49 ASP HB3 H 2.682 . . 420 49 49 ASP CB C 41.441 . . 421 49 49 ASP N N 118.144 . . 422 50 50 THR H H 8.197 . . 423 50 50 THR HA H 4.574 . . 424 50 50 THR HB H 4.253 . . 425 50 50 THR HG2 H 0.869 . . 426 50 50 THR CA C 60.582 . . 427 50 50 THR CB C 70.998 . . 428 50 50 THR CG2 C 21.334 . . 429 50 50 THR N N 119.153 . . 430 51 51 PRO HA H 4.708 . . 431 51 51 PRO HB2 H 2.072 . . 432 51 51 PRO HB3 H 2.072 . . 433 51 51 PRO CA C 62.428 . . 434 51 51 PRO CB C 32.520 . . 435 52 52 PHE H H 8.502 . . 436 52 52 PHE HA H 4.420 . . 437 52 52 PHE HB2 H 3.002 . . 438 52 52 PHE HB3 H 3.002 . . 439 52 52 PHE HD1 H 6.858 . . 440 52 52 PHE HD2 H 6.858 . . 441 52 52 PHE CA C 57.527 . . 442 52 52 PHE CB C 41.972 . . 443 52 52 PHE N N 122.132 . . 444 53 53 THR H H 8.167 . . 445 53 53 THR HA H 5.504 . . 446 53 53 THR HB H 3.909 . . 447 53 53 THR CA C 59.665 . . 448 53 53 THR CB C 71.956 . . 449 53 53 THR CG2 C 20.320 . . 450 53 53 THR N N 113.830 . . 451 54 54 ALA H H 8.795 . . 452 54 54 ALA HA H 4.622 . . 453 54 54 ALA HB H 1.412 . . 454 54 54 ALA CA C 52.340 . . 455 54 54 ALA CB C 23.457 . . 456 54 54 ALA N N 123.168 . . 457 55 55 MET H H 8.323 . . 458 55 55 MET HA H 5.795 . . 459 55 55 MET HB2 H 2.033 . . 460 55 55 MET HB3 H 1.986 . . 461 55 55 MET HG2 H 2.663 . . 462 55 55 MET HG3 H 2.497 . . 463 55 55 MET CA C 53.585 . . 464 55 55 MET CB C 36.507 . . 465 55 55 MET CG C 32.125 . . 466 55 55 MET CE C 16.550 . . 467 55 55 MET N N 117.159 . . 468 56 56 GLY H H 8.912 . . 469 56 56 GLY HA2 H 4.463 . . 470 56 56 GLY HA3 H 3.888 . . 471 56 56 GLY CA C 45.285 . . 472 56 56 GLY N N 106.499 . . 473 57 57 ALA H H 8.442 . . 474 57 57 ALA HA H 6.017 . . 475 57 57 ALA HB H 1.366 . . 476 57 57 ALA CA C 50.037 . . 477 57 57 ALA CB C 23.262 . . 478 57 57 ALA N N 124.205 . . 479 58 58 GLY H H 8.532 . . 480 58 58 GLY HA2 H 4.486 . . 481 58 58 GLY HA3 H 3.691 . . 482 58 58 GLY CA C 44.607 . . 483 58 58 GLY N N 103.528 . . 484 59 59 ARG H H 9.060 . . 485 59 59 ARG HA H 4.726 . . 486 59 59 ARG HB2 H 1.914 . . 487 59 59 ARG HB3 H 1.914 . . 488 59 59 ARG HG2 H 1.828 . . 489 59 59 ARG HG3 H 1.828 . . 490 59 59 ARG CA C 56.799 . . 491 59 59 ARG CB C 30.340 . . 492 59 59 ARG CG C 27.377 . . 493 59 59 ARG CD C 43.262 . . 494 59 59 ARG N N 119.025 . . 495 60 60 SER H H 7.700 . . 496 60 60 SER HA H 4.577 . . 497 60 60 SER HB2 H 4.087 . . 498 60 60 SER HB3 H 3.872 . . 499 60 60 SER CA C 56.055 . . 500 60 60 SER CB C 66.740 . . 501 60 60 SER N N 110.378 . . 502 61 61 LYS H H 7.566 . . 503 61 61 LYS N N 120.505 . . 504 62 62 LYS H H 8.090 . . 505 62 62 LYS HA H 3.557 . . 506 62 62 LYS HB2 H 1.694 . . 507 62 62 LYS HB3 H 1.432 . . 508 62 62 LYS HG2 H 1.161 . . 509 62 62 LYS HG3 H 0.786 . . 510 62 62 LYS CA C 59.799 . . 511 62 62 LYS CB C 32.281 . . 512 62 62 LYS CG C 24.539 . . 513 62 62 LYS CD C 29.463 . . 514 62 62 LYS CE C 42.010 . . 515 62 62 LYS N N 118.074 . . 516 63 63 GLU H H 7.626 . . 517 63 63 GLU HA H 3.885 . . 518 63 63 GLU HB2 H 2.091 . . 519 63 63 GLU HB3 H 1.961 . . 520 63 63 GLU HG2 H 2.331 . . 521 63 63 GLU HG3 H 2.331 . . 522 63 63 GLU CA C 59.328 . . 523 63 63 GLU CB C 30.560 . . 524 63 63 GLU CG C 37.297 . . 525 63 63 GLU N N 116.751 . . 526 64 64 ALA H H 8.007 . . 527 64 64 ALA HA H 3.845 . . 528 64 64 ALA HB H 1.613 . . 529 64 64 ALA CA C 55.215 . . 530 64 64 ALA CB C 20.097 . . 531 64 64 ALA N N 121.436 . . 532 65 65 LYS H H 8.018 . . 533 65 65 LYS HA H 3.247 . . 534 65 65 LYS HB2 H 1.213 . . 535 65 65 LYS HB3 H 0.889 . . 536 65 65 LYS HE2 H 1.782 . . 537 65 65 LYS HE3 H 1.473 . . 538 65 65 LYS CA C 60.867 . . 539 65 65 LYS CB C 31.983 . . 540 65 65 LYS CG C 26.067 . . 541 65 65 LYS CD C 29.607 . . 542 65 65 LYS CE C 42.526 . . 543 65 65 LYS N N 119.500 . . 544 66 66 HIS H H 8.229 . . 545 66 66 HIS N N 116.919 . . 546 67 67 ALA H H 8.290 . . 547 67 67 ALA HA H 4.214 . . 548 67 67 ALA HB H 1.700 . . 549 67 67 ALA CA C 55.270 . . 550 67 67 ALA CB C 18.474 . . 551 67 67 ALA N N 121.333 . . 552 68 68 ALA H H 8.399 . . 553 68 68 ALA HA H 3.874 . . 554 68 68 ALA HB H 1.500 . . 555 68 68 ALA CA C 55.262 . . 556 68 68 ALA CB C 17.679 . . 557 68 68 ALA N N 124.142 . . 558 69 69 ALA H H 8.241 . . 559 69 69 ALA HA H 3.988 . . 560 69 69 ALA HB H 1.563 . . 561 69 69 ALA CA C 55.949 . . 562 69 69 ALA CB C 17.995 . . 563 69 69 ALA N N 118.816 . . 564 70 70 ARG H H 8.566 . . 565 70 70 ARG HA H 3.896 . . 566 70 70 ARG HB2 H 2.033 . . 567 70 70 ARG HB3 H 1.903 . . 568 70 70 ARG CA C 59.461 . . 569 70 70 ARG CB C 30.574 . . 570 70 70 ARG N N 116.987 . . 571 71 71 ALA H H 7.895 . . 572 71 71 ALA HA H 4.268 . . 573 71 71 ALA HB H 1.643 . . 574 71 71 ALA CA C 54.867 . . 575 71 71 ALA CB C 18.566 . . 576 71 71 ALA N N 120.421 . . 577 72 72 LEU H H 8.081 . . 578 72 72 LEU HA H 4.173 . . 579 72 72 LEU HG H 1.010 . . 580 72 72 LEU CA C 57.394 . . 581 72 72 LEU CB C 41.118 . . 582 72 72 LEU CG C 26.392 . . 583 72 72 LEU N N 120.275 . . 584 73 73 ILE H H 8.761 . . 585 73 73 ILE HA H 3.331 . . 586 73 73 ILE HB H 1.889 . . 587 73 73 ILE HG12 H 0.609 . . 588 73 73 ILE HG13 H 0.609 . . 589 73 73 ILE HG2 H 0.850 . . 590 73 73 ILE HD1 H 0.906 . . 591 73 73 ILE CA C 66.823 . . 592 73 73 ILE CB C 38.502 . . 593 73 73 ILE CG1 C 30.514 . . 594 73 73 ILE CG2 C 17.939 . . 595 73 73 ILE CD1 C 14.291 . . 596 73 73 ILE N N 120.734 . . 597 74 74 ASP H H 7.990 . . 598 74 74 ASP HA H 4.343 . . 599 74 74 ASP HB2 H 2.765 . . 600 74 74 ASP HB3 H 2.645 . . 601 74 74 ASP CA C 57.590 . . 602 74 74 ASP CB C 40.387 . . 603 74 74 ASP N N 117.225 . . 604 75 75 LYS H H 7.584 . . 605 75 75 LYS HA H 4.202 . . 606 75 75 LYS HB2 H 2.128 . . 607 75 75 LYS HB3 H 2.050 . . 608 75 75 LYS HG2 H 1.796 . . 609 75 75 LYS HG3 H 1.586 . . 610 75 75 LYS HE2 H 3.086 . . 611 75 75 LYS HE3 H 3.086 . . 612 75 75 LYS CA C 58.984 . . 613 75 75 LYS CB C 33.005 . . 614 75 75 LYS CG C 25.489 . . 615 75 75 LYS CD C 29.919 . . 616 75 75 LYS CE C 42.302 . . 617 75 75 LYS N N 118.887 . . 618 76 76 LEU H H 8.208 . . 619 76 76 LEU HA H 4.163 . . 620 76 76 LEU HB2 H 1.824 . . 621 76 76 LEU HB3 H 1.434 . . 622 76 76 LEU HG H 0.632 . . 623 76 76 LEU CA C 57.209 . . 624 76 76 LEU CB C 42.272 . . 625 76 76 LEU CG C 25.995 . . 626 76 76 LEU N N 119.903 . . 627 77 77 ILE H H 8.328 . . 628 77 77 ILE HA H 4.173 . . 629 77 77 ILE HB H 2.017 . . 630 77 77 ILE HG12 H 1.454 . . 631 77 77 ILE HG13 H 1.287 . . 632 77 77 ILE HG2 H 0.853 . . 633 77 77 ILE HD1 H 0.783 . . 634 77 77 ILE CA C 62.418 . . 635 77 77 ILE CB C 38.518 . . 636 77 77 ILE CG1 C 27.269 . . 637 77 77 ILE CG2 C 17.504 . . 638 77 77 ILE CD1 C 13.168 . . 639 77 77 ILE N N 116.276 . . 640 78 78 GLY H H 7.910 . . 641 78 78 GLY HA2 H 3.973 . . 642 78 78 GLY HA3 H 3.973 . . 643 78 78 GLY CA C 46.047 . . 644 78 78 GLY N N 110.093 . . 645 79 79 ALA H H 7.861 . . 646 79 79 ALA HA H 4.327 . . 647 79 79 ALA HB H 1.397 . . 648 79 79 ALA CA C 52.575 . . 649 79 79 ALA CB C 19.437 . . 650 79 79 ALA N N 122.684 . . 651 80 80 GLN H H 8.157 . . 652 80 80 GLN HA H 4.286 . . 653 80 80 GLN HB2 H 2.071 . . 654 80 80 GLN HB3 H 1.986 . . 655 80 80 GLN HG2 H 2.349 . . 656 80 80 GLN HG3 H 2.349 . . 657 80 80 GLN CA C 55.551 . . 658 80 80 GLN CB C 29.410 . . 659 80 80 GLN CG C 33.977 . . 660 80 80 GLN N N 118.739 . . 661 81 81 LEU H H 8.252 . . 662 81 81 LEU HA H 4.574 . . 663 81 81 LEU HB2 H 1.600 . . 664 81 81 LEU HB3 H 1.536 . . 665 81 81 LEU HG H 1.667 . . 666 81 81 LEU HD1 H 0.895 . . 667 81 81 LEU HD2 H 0.871 . . 668 81 81 LEU CA C 53.247 . . 669 81 81 LEU CB C 41.763 . . 670 81 81 LEU CG C 27.091 . . 671 81 81 LEU CD1 C 25.325 . . 672 81 81 LEU CD2 C 23.420 . . 673 81 81 LEU N N 124.809 . . 674 82 82 PRO HA H 4.451 . . 675 82 82 PRO CA C 63.487 . . 676 82 82 PRO CB C 32.424 . . 677 82 82 PRO CG C 27.499 . . 678 82 82 PRO CD C 50.687 . . 679 83 83 GLU H H 8.026 . . 680 83 83 GLU HA H 4.051 . . 681 83 83 GLU HB2 H 1.867 . . 682 83 83 GLU HB3 H 1.997 . . 683 83 83 GLU CA C 58.260 . . 684 83 83 GLU CB C 31.335 . . 685 83 83 GLU CG C 36.946 . . 686 83 83 GLU N N 126.320 . . stop_ save_