data_25924 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Drosha Quad ; _BMRB_accession_number 25924 _BMRB_flat_file_name bmr25924.str _Entry_type original _Submission_date 2015-12-17 _Accession_date 2015-12-17 _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 Showalter Scott A. . 2 Sahu Debashish . . 3 Kranick Joshua C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 298 "13C chemical shifts" 298 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-04 update BMRB 'update entry citation' 2016-12-15 original author 'original release' stop_ _Original_release_date 2016-01-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineering double-stranded RNA binding activity into the Drosha double-stranded RNA binding domain results in a loss of microRNA processing function ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28792523 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kranick Joshua C. . 2 Chadalavada Durga M. . 3 Sahu Debashish . . 4 Showalter Scott A. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 12 _Journal_issue 8 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0182445 _Page_last e0182445 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Drosha Quad' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8973.405 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GPGNDPISQLQQCCLTLRTE GKEPDIPLYKTLQTVGPSHA RTYTVAVYFKGERIGCGKGP SKKQAKMGAAMDALEKYNFP QM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 GLY 4 4 ASN 5 5 ASP 6 6 PRO 7 7 ILE 8 8 SER 9 9 GLN 10 10 LEU 11 11 GLN 12 12 GLN 13 13 CYS 14 14 CYS 15 15 LEU 16 16 THR 17 17 LEU 18 18 ARG 19 19 THR 20 20 GLU 21 21 GLY 22 22 LYS 23 23 GLU 24 24 PRO 25 25 ASP 26 26 ILE 27 27 PRO 28 28 LEU 29 29 TYR 30 30 LYS 31 31 THR 32 32 LEU 33 33 GLN 34 34 THR 35 35 VAL 36 36 GLY 37 37 PRO 38 38 SER 39 39 HIS 40 40 ALA 41 41 ARG 42 42 THR 43 43 TYR 44 44 THR 45 45 VAL 46 46 ALA 47 47 VAL 48 48 TYR 49 49 PHE 50 50 LYS 51 51 GLY 52 52 GLU 53 53 ARG 54 54 ILE 55 55 GLY 56 56 CYS 57 57 GLY 58 58 LYS 59 59 GLY 60 60 PRO 61 61 SER 62 62 LYS 63 63 LYS 64 64 GLN 65 65 ALA 66 66 LYS 67 67 MET 68 68 GLY 69 69 ALA 70 70 ALA 71 71 MET 72 72 ASP 73 73 ALA 74 74 LEU 75 75 GLU 76 76 LYS 77 77 TYR 78 78 ASN 79 79 PHE 80 80 PRO 81 81 GLN 82 82 MET 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 $entity human 9606 Eukaryota Metazoa Homo sapiens 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 'recombinant technology' . Escherichia coli . pET49b 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 850 mM '[U-100% 13C; U-100% 15N]' 'cacodylate pH 7.29' 100 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' beta-mercaptoethanol 5 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 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 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' 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 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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCO)NH' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _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' 0.1 . M pH 7.29 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_cs_ref _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 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HNCACB' '3D H(CCO)NH' '3D (H)CCO)NH' '2D 1H-1H NOESY' '3D HCCH-TOCSY' '3D HNHA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $cs_ref _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 6 PRO HA H 4.233 0.015 . 2 6 6 PRO HB2 H 2.224 0.001 . 3 6 6 PRO HB3 H 2.224 0.001 . 4 6 6 PRO HG2 H 2.021 0.018 . 5 6 6 PRO HG3 H 1.827 0 . 6 6 6 PRO HD2 H 3.89 0 . 7 6 6 PRO HD3 H 3.89 0 . 8 6 6 PRO C C 174.849 0.001 . 9 6 6 PRO CA C 62.494 0.116 . 10 6 6 PRO CB C 30.061 0.177 . 11 6 6 PRO CG C 25.389 0 . 12 6 6 PRO CD C 48.165 0 . 13 7 7 ILE H H 7.42 0.007 . 14 7 7 ILE HA H 3.556 0.007 . 15 7 7 ILE HB H 1.959 0.017 . 16 7 7 ILE HG12 H 1.459 0.025 . 17 7 7 ILE HG2 H 0.78 0.006 . 18 7 7 ILE HD1 H 0.599 0.007 . 19 7 7 ILE C C 177.294 0.006 . 20 7 7 ILE CA C 62.546 0.118 . 21 7 7 ILE CB C 34.984 0.166 . 22 7 7 ILE CG1 C 26.844 0 . 23 7 7 ILE CG2 C 14.195 0 . 24 7 7 ILE CD1 C 11.591 0 . 25 7 7 ILE N N 118.341 0.04 . 26 8 8 SER H H 7.867 0.005 . 27 8 8 SER HA H 4.14 0.009 . 28 8 8 SER HB2 H 3.796 0.022 . 29 8 8 SER HB3 H 3.796 0.022 . 30 8 8 SER C C 174.216 0.006 . 31 8 8 SER CA C 58.686 0.142 . 32 8 8 SER CB C 59.913 0.435 . 33 8 8 SER N N 118.043 0.043 . 34 9 9 GLN H H 8.384 0.004 . 35 9 9 GLN HA H 3.894 0.001 . 36 9 9 GLN HB2 H 1.934 0.016 . 37 9 9 GLN HB3 H 1.934 0.016 . 38 9 9 GLN HG2 H 2.25 0.006 . 39 9 9 GLN HG3 H 2.25 0.006 . 40 9 9 GLN C C 175.75 0.013 . 41 9 9 GLN CA C 56.418 0.113 . 42 9 9 GLN CB C 26.763 1.306 . 43 9 9 GLN CG C 31.217 0 . 44 9 9 GLN N N 121.528 0.099 . 45 10 10 LEU H H 8.357 0.005 . 46 10 10 LEU HA H 3.903 0.012 . 47 10 10 LEU HB2 H 1.53 0 . 48 10 10 LEU HB3 H 1.53 0 . 49 10 10 LEU HD1 H 0.806 0.01 . 50 10 10 LEU C C 174.336 0.006 . 51 10 10 LEU CA C 55.816 0.074 . 52 10 10 LEU CB C 38.168 0.068 . 53 10 10 LEU CG C 24.05 0 . 54 10 10 LEU CD1 C 22.236 0 . 55 10 10 LEU CD2 C 21.164 0 . 56 10 10 LEU N N 120.026 0.039 . 57 11 11 GLN H H 7.445 0.004 . 58 11 11 GLN HA H 3.591 0.004 . 59 11 11 GLN C C 175.196 0.009 . 60 11 11 GLN CA C 57.729 0.169 . 61 11 11 GLN CB C 20.954 9.335 . 62 11 11 GLN CG C 31.594 0 . 63 11 11 GLN N N 116.55 0.053 . 64 12 12 GLN H H 8.159 0.005 . 65 12 12 GLN HA H 3.94 0 . 66 12 12 GLN HB2 H 2.123 0.057 . 67 12 12 GLN HB3 H 2.123 0.057 . 68 12 12 GLN HG2 H 2.388 0.049 . 69 12 12 GLN HG3 H 2.388 0.049 . 70 12 12 GLN C C 176.463 0.002 . 71 12 12 GLN CA C 56.111 0.093 . 72 12 12 GLN CB C 25.406 0.057 . 73 12 12 GLN CG C 31.359 0 . 74 12 12 GLN N N 116.948 0.055 . 75 13 13 CYS H H 8.255 0.003 . 76 13 13 CYS HA H 4.246 0.035 . 77 13 13 CYS HB2 H 2.939 0.011 . 78 13 13 CYS HB3 H 2.939 0.011 . 79 13 13 CYS C C 174.884 0.004 . 80 13 13 CYS CA C 55.688 0.15 . 81 13 13 CYS CB C 36.819 0.061 . 82 13 13 CYS N N 119.104 0.036 . 83 14 14 CYS H H 8.472 0.005 . 84 14 14 CYS HA H 3.872 0.001 . 85 14 14 CYS HB2 H 2.863 0.003 . 86 14 14 CYS HB3 H 2.863 0.003 . 87 14 14 CYS C C 174.825 0.126 . 88 14 14 CYS CA C 59.649 0.13 . 89 14 14 CYS CB C 30.799 0.143 . 90 14 14 CYS N N 119.738 0.032 . 91 15 15 LEU H H 7.875 0 . 92 15 15 LEU HA H 4.164 0.019 . 93 15 15 LEU HB2 H 1.814 0.018 . 94 15 15 LEU HB3 H 1.814 0.018 . 95 15 15 LEU HG H 1.609 0.01 . 96 15 15 LEU HD1 H 0.839 0.028 . 97 15 15 LEU C C 176.334 0.003 . 98 15 15 LEU CA C 55.008 0.172 . 99 15 15 LEU CB C 39.276 0.206 . 100 15 15 LEU CG C 24.636 0 . 101 15 15 LEU CD1 C 22.508 0.039 . 102 15 15 LEU CD2 C 21.074 0 . 103 15 15 LEU N N 120.206 0.026 . 104 16 16 THR H H 7.636 0.004 . 105 16 16 THR HA H 4.188 0.012 . 106 16 16 THR HB H 3.92 0 . 107 16 16 THR HG2 H 1.32 0.006 . 108 16 16 THR C C 172.543 0.003 . 109 16 16 THR CA C 61.556 0.162 . 110 16 16 THR CB C 67.074 0.253 . 111 16 16 THR CG2 C 19.069 0 . 112 16 16 THR N N 111.015 0.032 . 113 17 17 LEU H H 7.364 0.005 . 114 17 17 LEU HA H 4.366 0.008 . 115 17 17 LEU HB2 H 1.744 0.002 . 116 17 17 LEU HG H 1.502 0.197 . 117 17 17 LEU HD1 H 0.898 0 . 118 17 17 LEU C C 174.215 0.003 . 119 17 17 LEU CA C 52.269 0.113 . 120 17 17 LEU CB C 39.018 0.141 . 121 17 17 LEU CG C 23.628 0 . 122 17 17 LEU CD1 C 20.678 0 . 123 17 17 LEU CD2 C 18.833 0 . 124 17 17 LEU N N 121.097 0.026 . 125 18 18 ARG H H 7.555 0.016 . 126 18 18 ARG HA H 4.371 0.013 . 127 18 18 ARG HB2 H 1.851 0.002 . 128 18 18 ARG HG2 H 1.588 0.008 . 129 18 18 ARG HD2 H 3.104 0.022 . 130 18 18 ARG C C 173.362 0.004 . 131 18 18 ARG CA C 53.709 0.069 . 132 18 18 ARG CB C 28.038 0.103 . 133 18 18 ARG CG C 26.052 0 . 134 18 18 ARG CD C 41.199 0 . 135 18 18 ARG N N 120.709 0.03 . 136 19 19 THR H H 8.54 0.004 . 137 19 19 THR HA H 4.387 0.005 . 138 19 19 THR HG2 H 1.144 0.023 . 139 19 19 THR C C 171.58 0.005 . 140 19 19 THR CA C 58.936 0.195 . 141 19 19 THR CB C 67.672 0.23 . 142 19 19 THR CG2 C 18.956 0 . 143 19 19 THR N N 118.668 0.03 . 144 20 20 GLU H H 8.586 0.004 . 145 20 20 GLU HA H 4.075 0.012 . 146 20 20 GLU HG2 H 2.196 0 . 147 20 20 GLU HG3 H 2.196 0 . 148 20 20 GLU C C 174.446 0.011 . 149 20 20 GLU CA C 54.949 0.134 . 150 20 20 GLU CB C 26.872 0.03 . 151 20 20 GLU CG C 33.61 0 . 152 20 20 GLU N N 124.039 0.038 . 153 21 21 GLY H H 8.552 0.005 . 154 21 21 GLY HA2 H 3.733 0 . 155 21 21 GLY HA3 H 4.046 0.007 . 156 21 21 GLY C C 171.105 0.001 . 157 21 21 GLY CA C 42.662 0.129 . 158 21 21 GLY N N 111.169 0.037 . 159 22 22 LYS H H 7.798 0.004 . 160 22 22 LYS HA H 4.453 0.012 . 161 22 22 LYS HB2 H 1.733 0 . 162 22 22 LYS HB3 H 1.733 0 . 163 22 22 LYS HG2 H 1.316 0 . 164 22 22 LYS HG3 H 1.316 0 . 165 22 22 LYS HD2 H 1.599 0 . 166 22 22 LYS HD3 H 1.599 0 . 167 22 22 LYS HE2 H 2.93 0 . 168 22 22 LYS HE3 H 2.93 0 . 169 22 22 LYS C C 173.525 0.004 . 170 22 22 LYS CA C 52.416 0.109 . 171 22 22 LYS CB C 31.336 0.058 . 172 22 22 LYS CG C 21.849 0 . 173 22 22 LYS CD C 25.839 0 . 174 22 22 LYS CE C 39.669 0 . 175 22 22 LYS N N 119.376 0.048 . 176 23 23 GLU C C 172.069 0 . 177 23 23 GLU CA C 51.739 0 . 178 23 23 GLU CB C 26.486 0 . 179 23 23 GLU N N 122.631 0.052 . 180 24 24 PRO HA H 4.402 0.007 . 181 24 24 PRO HB2 H 1.871 0.01 . 182 24 24 PRO HB3 H 2.042 0 . 183 24 24 PRO HD2 H 3.688 0 . 184 24 24 PRO HD3 H 3.688 0 . 185 24 24 PRO C C 173.547 0.003 . 186 24 24 PRO CA C 60.521 0.199 . 187 24 24 PRO CB C 29.522 0.172 . 188 24 24 PRO CG C 24.731 0 . 189 24 24 PRO CD C 48.156 0 . 190 25 25 ASP H H 8.232 0.004 . 191 25 25 ASP HA H 4.657 0.002 . 192 25 25 ASP HB2 H 2.287 0.01 . 193 25 25 ASP HB3 H 2.638 0 . 194 25 25 ASP C C 171.891 0.006 . 195 25 25 ASP CA C 53.718 3.286 . 196 25 25 ASP CB C 40.677 0.211 . 197 25 25 ASP N N 121.674 0.026 . 198 26 26 ILE H H 8.108 0.002 . 199 26 26 ILE C C 171.291 0 . 200 26 26 ILE CA C 55.315 0 . 201 26 26 ILE CB C 37.365 0 . 202 26 26 ILE N N 116.402 0.032 . 203 27 27 PRO HA H 4.723 0.001 . 204 27 27 PRO HB2 H 1.999 0 . 205 27 27 PRO HG2 H 1.755 0 . 206 27 27 PRO HD2 H 3.688 0 . 207 27 27 PRO C C 172.234 0.003 . 208 27 27 PRO CA C 60.676 0.194 . 209 27 27 PRO CB C 29.51 0.162 . 210 27 27 PRO CG C 26.057 0 . 211 27 27 PRO CD C 48.353 0 . 212 28 28 LEU H H 8.477 0.006 . 213 28 28 LEU HA H 4.712 0.009 . 214 28 28 LEU HB2 H 1.564 0.017 . 215 28 28 LEU HG H 1.596 0.008 . 216 28 28 LEU HD1 H 0.818 0.01 . 217 28 28 LEU C C 172.463 0.004 . 218 28 28 LEU CA C 50.999 0.037 . 219 28 28 LEU CB C 42.433 0.126 . 220 28 28 LEU CG C 24.366 0 . 221 28 28 LEU CD1 C 21.813 0 . 222 28 28 LEU CD2 C 21.011 0 . 223 28 28 LEU N N 124.504 0.035 . 224 29 29 TYR H H 8.907 0.004 . 225 29 29 TYR HA H 5.285 0.016 . 226 29 29 TYR HB2 H 2.797 0.008 . 227 29 29 TYR HB3 H 3.471 0 . 228 29 29 TYR C C 173.614 0.003 . 229 29 29 TYR CA C 54.959 0.122 . 230 29 29 TYR CB C 37.328 0.101 . 231 29 29 TYR N N 123.137 0.04 . 232 30 30 LYS H H 9.344 0.021 . 233 30 30 LYS C C 172.5 0 . 234 30 30 LYS CA C 52.399 0 . 235 30 30 LYS CB C 34.086 0 . 236 30 30 LYS N N 122.426 0.037 . 237 31 31 THR HA H 4.51 0.006 . 238 31 31 THR HB H 3.911 0.013 . 239 31 31 THR HG2 H 1.22 0.02 . 240 31 31 THR CA C 60.787 0.01 . 241 31 31 THR CG2 C 20.082 0 . 242 32 32 LEU H H 9.019 0.007 . 243 32 32 LEU HA H 4.44 0.016 . 244 32 32 LEU HB2 H 1.637 0.006 . 245 32 32 LEU HG H 1.508 0.008 . 246 32 32 LEU HD1 H 0.883 0.021 . 247 32 32 LEU C C 174.368 0.005 . 248 32 32 LEU CA C 52.683 0.128 . 249 32 32 LEU CB C 40.207 0.063 . 250 32 32 LEU CG C 23.197 0 . 251 32 32 LEU CD1 C 19.864 0 . 252 32 32 LEU CD2 C 19.864 0 . 253 32 32 LEU N N 129.198 0.049 . 254 33 33 GLN H H 7.689 0.01 . 255 33 33 GLN HG2 H 2.228 0 . 256 33 33 GLN HG3 H 2.228 0 . 257 33 33 GLN C C 171.615 0.02 . 258 33 33 GLN CA C 53.264 0.158 . 259 33 33 GLN CB C 28.844 0.114 . 260 33 33 GLN CG C 31.205 0 . 261 33 33 GLN N N 115.992 0.039 . 262 34 34 THR H H 8.345 0.006 . 263 34 34 THR HA H 4.489 0.008 . 264 34 34 THR HG2 H 0.597 0.002 . 265 34 34 THR C C 170.622 0.013 . 266 34 34 THR CA C 59.144 0.069 . 267 34 34 THR CB C 67.805 0.131 . 268 34 34 THR CG2 C 18.915 0 . 269 34 34 THR N N 119.608 0.027 . 270 35 35 VAL H H 8.134 0.004 . 271 35 35 VAL HA H 4.492 0.003 . 272 35 35 VAL HB H 1.934 0.011 . 273 35 35 VAL HG1 H 0.754 0.006 . 274 35 35 VAL C C 172.242 0.007 . 275 35 35 VAL CA C 57.697 0.136 . 276 35 35 VAL CB C 32.804 0.125 . 277 35 35 VAL CG1 C 17.159 0 . 278 35 35 VAL CG2 C 18.595 0 . 279 35 35 VAL N N 120.795 0.022 . 280 36 36 GLY H H 8.229 0.005 . 281 36 36 GLY C C 169.453 0 . 282 36 36 GLY CA C 41.094 0 . 283 36 36 GLY N N 110.608 0.042 . 284 39 39 HIS HA H 4.631 0.041 . 285 39 39 HIS HB2 H 3.3 0 . 286 39 39 HIS HB3 H 2.885 0 . 287 39 39 HIS C C 172.14 0 . 288 39 39 HIS CA C 53.584 0.219 . 289 39 39 HIS CB C 27.736 0.061 . 290 40 40 ALA H H 7.582 0.003 . 291 40 40 ALA HA H 4.422 0.008 . 292 40 40 ALA HB H 0.896 0.007 . 293 40 40 ALA C C 171.693 0.001 . 294 40 40 ALA CA C 48.979 0.006 . 295 40 40 ALA CB C 15.335 0.075 . 296 40 40 ALA N N 128.155 0.031 . 297 41 41 ARG H H 8.09 0.007 . 298 41 41 ARG HA H 4.467 0.008 . 299 41 41 ARG HB2 H 1.609 0.01 . 300 41 41 ARG HG2 H 1.234 0.007 . 301 41 41 ARG HD2 H 2.664 0.007 . 302 41 41 ARG C C 174.236 0.007 . 303 41 41 ARG CA C 52.715 0.123 . 304 41 41 ARG CB C 29.506 0.168 . 305 41 41 ARG CG C 23.465 0 . 306 41 41 ARG CD C 40.879 0 . 307 41 41 ARG N N 122.997 0.033 . 308 42 42 THR H H 8.572 0.008 . 309 42 42 THR HA H 4.448 0.008 . 310 42 42 THR HB H 3.696 0.006 . 311 42 42 THR HG2 H 1.02 0.073 . 312 42 42 THR C C 171.192 0.01 . 313 42 42 THR CA C 59.75 0.231 . 314 42 42 THR CB C 67.917 0.118 . 315 42 42 THR CG2 C 18.884 0 . 316 42 42 THR N N 116.202 0.028 . 317 43 43 TYR H H 9.255 0.006 . 318 43 43 TYR HA H 4.719 0.023 . 319 43 43 TYR HB2 H 2.492 0 . 320 43 43 TYR HB3 H 2.593 0.021 . 321 43 43 TYR C C 172.16 0.014 . 322 43 43 TYR CA C 54.921 0.114 . 323 43 43 TYR CB C 38.22 0.07 . 324 43 43 TYR N N 127.687 0.042 . 325 44 44 THR H H 8.699 0.012 . 326 44 44 THR HA H 5.162 0.004 . 327 44 44 THR HG2 H 1.187 0.015 . 328 44 44 THR C C 171.33 0.014 . 329 44 44 THR CA C 59.299 0.082 . 330 44 44 THR CB C 67.619 0.138 . 331 44 44 THR N N 117.178 0.043 . 332 45 45 VAL H H 9.331 0.006 . 333 45 45 VAL HA H 4.177 0 . 334 45 45 VAL HB H 1.527 0.004 . 335 45 45 VAL HG1 H 0.905 0.013 . 336 45 45 VAL C C 169.635 0.005 . 337 45 45 VAL CA C 57.558 0.204 . 338 45 45 VAL CB C 32.829 0.095 . 339 45 45 VAL CG1 C 18.666 0 . 340 45 45 VAL CG2 C 20.235 0 . 341 45 45 VAL N N 128.199 0.038 . 342 46 46 ALA H H 8.961 0.005 . 343 46 46 ALA HA H 5.26 0.013 . 344 46 46 ALA HB H 1.332 0 . 345 46 46 ALA C C 171.973 0.01 . 346 46 46 ALA CA C 46.865 0.014 . 347 46 46 ALA CB C 21.198 0.02 . 348 46 46 ALA N N 126.929 0.057 . 349 47 47 VAL H H 8.248 0.006 . 350 47 47 VAL HA H 4.961 0.019 . 351 47 47 VAL HB H 1.312 0.009 . 352 47 47 VAL HG1 H 0.062 0.048 . 353 47 47 VAL HG2 H 0.408 0.007 . 354 47 47 VAL C C 170.285 0.007 . 355 47 47 VAL CA C 55.384 0.171 . 356 47 47 VAL CB C 32.098 0.216 . 357 47 47 VAL CG1 C 17.157 0 . 358 47 47 VAL CG2 C 20.007 0 . 359 47 47 VAL N N 118.914 0.041 . 360 48 48 TYR H H 9.274 0.008 . 361 48 48 TYR HA H 5.217 0.004 . 362 48 48 TYR HB2 H 2.678 0.005 . 363 48 48 TYR C C 172.504 0.004 . 364 48 48 TYR CA C 53.61 0.079 . 365 48 48 TYR CB C 40.339 0.203 . 366 48 48 TYR N N 126.815 0.03 . 367 49 49 PHE H H 9.024 0.007 . 368 49 49 PHE HA H 4.766 0.027 . 369 49 49 PHE HB2 H 2.712 0.006 . 370 49 49 PHE HB3 H 2.628 0 . 371 49 49 PHE C C 172.39 0.011 . 372 49 49 PHE CA C 54.128 0.086 . 373 49 49 PHE CB C 40.24 0.189 . 374 49 49 PHE N N 119.234 0.018 . 375 50 50 LYS H H 9.035 0.025 . 376 50 50 LYS HA H 3.502 0.015 . 377 50 50 LYS HB2 H 1.336 0.012 . 378 50 50 LYS HE2 H 2.759 0.026 . 379 50 50 LYS C C 173.659 0.004 . 380 50 50 LYS CA C 54.906 0.084 . 381 50 50 LYS CB C 26.726 0.146 . 382 50 50 LYS CG C 18.599 0 . 383 50 50 LYS CD C 19.726 0 . 384 50 50 LYS CE C 39.384 0 . 385 50 50 LYS N N 128.064 0.039 . 386 51 51 GLY H H 8.893 0.005 . 387 51 51 GLY HA2 H 4.086 0.007 . 388 51 51 GLY HA3 H 4.335 0 . 389 51 51 GLY C C 170.97 0.004 . 390 51 51 GLY CA C 42.553 0.082 . 391 51 51 GLY N N 104.286 0.039 . 392 52 52 GLU H H 7.71 0.005 . 393 52 52 GLU HA H 4.617 0.055 . 394 52 52 GLU HB2 H 2.04 0.027 . 395 52 52 GLU HG2 H 2.221 0 . 396 52 52 GLU C C 172.477 0.006 . 397 52 52 GLU CA C 51.709 0.204 . 398 52 52 GLU CB C 29.248 0.117 . 399 52 52 GLU CG C 31.954 0 . 400 52 52 GLU N N 121.087 0.041 . 401 53 53 ARG H H 8.919 0.011 . 402 53 53 ARG HD2 H 2.941 0 . 403 53 53 ARG C C 173.977 0.004 . 404 53 53 ARG CA C 54.25 0.044 . 405 53 53 ARG CB C 27.373 0.013 . 406 53 53 ARG CD C 41.328 0 . 407 53 53 ARG N N 126.72 0.036 . 408 54 54 ILE H H 8.92 0.005 . 409 54 54 ILE HA H 4.549 0.018 . 410 54 54 ILE HB H 1.913 0 . 411 54 54 ILE HG12 H 0.865 0.009 . 412 54 54 ILE HG2 H 0.662 0.004 . 413 54 54 ILE HD1 H 0.443 0.019 . 414 54 54 ILE C C 172.161 0.009 . 415 54 54 ILE CA C 58.807 0.126 . 416 54 54 ILE CB C 37.207 0.125 . 417 54 54 ILE CG1 C 29.182 0 . 418 54 54 ILE CG2 C 15.832 0 . 419 54 54 ILE CD1 C 12.548 0 . 420 54 54 ILE N N 122.215 0.052 . 421 55 55 GLY H H 7.233 0.004 . 422 55 55 GLY HA2 H 3.774 0.016 . 423 55 55 GLY C C 169.649 0.022 . 424 55 55 GLY CA C 42.712 0.25 . 425 55 55 GLY N N 107.034 0.032 . 426 56 56 CYS H H 9.739 0.011 . 427 56 56 CYS HA H 5.264 0.017 . 428 56 56 CYS HB2 H 3.108 0 . 429 56 56 CYS HB3 H 2.897 0.018 . 430 56 56 CYS C C 169.55 0.029 . 431 56 56 CYS CA C 53.638 0.621 . 432 56 56 CYS CB C 40.291 3.935 . 433 56 56 CYS N N 121.361 0.058 . 434 57 57 GLY H H 9.408 0.006 . 435 57 57 GLY HA2 H 3.863 0.022 . 436 57 57 GLY HA3 H 4.501 0.005 . 437 57 57 GLY C C 168.036 0.009 . 438 57 57 GLY CA C 41.978 0.032 . 439 57 57 GLY N N 113.662 0.019 . 440 58 58 LYS H H 8.427 0.004 . 441 58 58 LYS HA H 5.981 0.018 . 442 58 58 LYS HB2 H 1.633 0.018 . 443 58 58 LYS HG2 H 1.335 0.012 . 444 58 58 LYS HD2 H 1.523 0.007 . 445 58 58 LYS HE2 H 2.817 0 . 446 58 58 LYS C C 174.185 0.004 . 447 58 58 LYS CA C 51.418 0.088 . 448 58 58 LYS CB C 34.533 0.091 . 449 58 58 LYS CG C 21.926 0 . 450 58 58 LYS CD C 26.895 0 . 451 58 58 LYS CE C 39.664 0 . 452 58 58 LYS N N 117.565 0.032 . 453 59 59 GLY H H 8.534 0.003 . 454 59 59 GLY C C 168.361 0 . 455 59 59 GLY CA C 43.281 0 . 456 59 59 GLY N N 106.06 0.025 . 457 60 60 PRO HA H 5.242 0.008 . 458 60 60 PRO HB2 H 2.268 0.017 . 459 60 60 PRO HB3 H 2.268 0.017 . 460 60 60 PRO HG2 H 2.022 0.06 . 461 60 60 PRO HD2 H 3.657 0.024 . 462 60 60 PRO HD3 H 3.428 0 . 463 60 60 PRO C C 172.019 0.012 . 464 60 60 PRO CA C 61.161 0.19 . 465 60 60 PRO CB C 29.185 0.049 . 466 60 60 PRO CG C 23.585 0 . 467 60 60 PRO CD C 47.511 0 . 468 61 61 SER H H 7.289 0.006 . 469 61 61 SER C C 170.857 0 . 470 61 61 SER CA C 53.387 0 . 471 61 61 SER CB C 63.795 0 . 472 61 61 SER N N 110.749 0.017 . 473 62 62 LYS HA H 3.155 0.02 . 474 62 62 LYS HB2 H 1.524 0.034 . 475 62 62 LYS HG2 H 0.824 0.009 . 476 62 62 LYS HD2 H 1.227 0.036 . 477 62 62 LYS HE2 H 2.796 0.016 . 478 62 62 LYS C C 175.308 0.001 . 479 62 62 LYS CA C 57.915 0.179 . 480 62 62 LYS CB C 28.989 0.312 . 481 62 62 LYS CG C 22.274 0.166 . 482 62 62 LYS CD C 23.303 0.346 . 483 62 62 LYS CE C 39.311 0.055 . 484 63 63 LYS H H 8.246 0.005 . 485 63 63 LYS HA H 3.709 0.018 . 486 63 63 LYS HB2 H 1.692 0.045 . 487 63 63 LYS HG2 H 1.238 0.034 . 488 63 63 LYS HD2 H 1.557 0.006 . 489 63 63 LYS HE2 H 2.862 0.032 . 490 63 63 LYS C C 175.856 0.003 . 491 63 63 LYS CA C 57.097 0.109 . 492 63 63 LYS CB C 29.746 0.294 . 493 63 63 LYS CG C 22.105 0.068 . 494 63 63 LYS CD C 26.211 0.081 . 495 63 63 LYS CE C 39.627 0.002 . 496 63 63 LYS N N 118.188 0.039 . 497 64 64 GLN H H 7.701 0.005 . 498 64 64 GLN HA H 3.927 0.028 . 499 64 64 GLN HB2 H 2.23 0.024 . 500 64 64 GLN HG2 H 2.401 0.019 . 501 64 64 GLN C C 176.277 0.009 . 502 64 64 GLN CA C 56.24 0.057 . 503 64 64 GLN CB C 26.506 0.171 . 504 64 64 GLN CG C 32.492 0.112 . 505 64 64 GLN N N 116.733 0.031 . 506 65 65 ALA H H 7.933 0.007 . 507 65 65 ALA HA H 3.726 0.015 . 508 65 65 ALA HB H 1.355 0.028 . 509 65 65 ALA C C 175.75 0.007 . 510 65 65 ALA CA C 53.009 0.019 . 511 65 65 ALA CB C 16.089 0.039 . 512 65 65 ALA N N 123.381 0.042 . 513 66 66 LYS H H 8.353 0.006 . 514 66 66 LYS HA H 3.626 0.026 . 515 66 66 LYS HB2 H 2.046 0.039 . 516 66 66 LYS HG2 H 1.136 0.025 . 517 66 66 LYS HD2 H 1.702 0 . 518 66 66 LYS C C 175.275 0.005 . 519 66 66 LYS CA C 57.658 0.166 . 520 66 66 LYS CB C 30.268 0.232 . 521 66 66 LYS CG C 23.432 0.023 . 522 66 66 LYS CE C 38.504 0 . 523 66 66 LYS N N 118.715 0.025 . 524 67 67 MET H H 8.011 0.003 . 525 67 67 MET HA H 3.821 0.015 . 526 67 67 MET HB2 H 1.984 0.006 . 527 67 67 MET HB3 H 2.512 0 . 528 67 67 MET HG2 H 2.683 0.007 . 529 67 67 MET HG3 H 2.456 0 . 530 67 67 MET HE H 1.646 0.006 . 531 67 67 MET C C 175.66 0.004 . 532 67 67 MET CA C 56.845 0.136 . 533 67 67 MET CB C 29.95 0.242 . 534 67 67 MET CG C 29.416 0.387 . 535 67 67 MET N N 117.211 0.04 . 536 68 68 GLY H H 8.094 0.011 . 537 68 68 GLY HA2 H 3.896 0.005 . 538 68 68 GLY C C 173.545 0.007 . 539 68 68 GLY CA C 44.643 0.181 . 540 68 68 GLY N N 105.985 0.016 . 541 69 69 ALA H H 8.437 0.004 . 542 69 69 ALA HA H 3.841 0.021 . 543 69 69 ALA HB H 1.436 0.042 . 544 69 69 ALA C C 175.84 0.01 . 545 69 69 ALA CA C 52.512 0.012 . 546 69 69 ALA CB C 15.069 0.108 . 547 69 69 ALA N N 127.579 0.041 . 548 70 70 ALA H H 8.219 0.01 . 549 70 70 ALA HA H 4.003 0.003 . 550 70 70 ALA HB H 1.531 0.002 . 551 70 70 ALA C C 176.847 0.006 . 552 70 70 ALA CA C 52.759 0.053 . 553 70 70 ALA CB C 15.297 0.054 . 554 70 70 ALA N N 119.968 0.032 . 555 71 71 MET H H 8.294 0.004 . 556 71 71 MET HA H 4.01 0.011 . 557 71 71 MET HB2 H 2.185 0.022 . 558 71 71 MET HG2 H 2.724 0.006 . 559 71 71 MET HG3 H 2.556 0.015 . 560 71 71 MET HE H 1.036 0 . 561 71 71 MET C C 175.596 0.007 . 562 71 71 MET CA C 56.613 0.107 . 563 71 71 MET CB C 30.407 0.143 . 564 71 71 MET CG C 29.618 0 . 565 71 71 MET CE C 15.427 0 . 566 71 71 MET N N 115.754 0.019 . 567 72 72 ASP H H 8.045 0.009 . 568 72 72 ASP HA H 4.389 0.004 . 569 72 72 ASP HB2 H 2.867 0.004 . 570 72 72 ASP C C 175.052 0.005 . 571 72 72 ASP CA C 54.995 0.019 . 572 72 72 ASP CB C 40.461 0.06 . 573 72 72 ASP N N 120.287 0.02 . 574 73 73 ALA H H 8.028 0.005 . 575 73 73 ALA HA H 4.188 0.008 . 576 73 73 ALA HB H 1.183 0.004 . 577 73 73 ALA C C 177.251 0.004 . 578 73 73 ALA CA C 52.041 0.037 . 579 73 73 ALA CB C 16.473 0.042 . 580 73 73 ALA N N 119.64 0.059 . 581 74 74 LEU H H 8.397 0.007 . 582 74 74 LEU HA H 3.992 0.007 . 583 74 74 LEU HB2 H 1.815 0.009 . 584 74 74 LEU HB3 H 1.815 0.009 . 585 74 74 LEU HG H 1.464 0.011 . 586 74 74 LEU HD1 H 0.756 0.015 . 587 74 74 LEU HD2 H 0.858 0.007 . 588 74 74 LEU C C 176.643 0.005 . 589 74 74 LEU CA C 55.519 0.155 . 590 74 74 LEU CB C 39.698 0.123 . 591 74 74 LEU CG C 23.106 0 . 592 74 74 LEU CD1 C 21.46 0 . 593 74 74 LEU CD2 C 21.46 0 . 594 74 74 LEU N N 117.01 0.022 . 595 75 75 GLU H H 7.812 0.011 . 596 75 75 GLU HA H 4.109 0.016 . 597 75 75 GLU HB2 H 2.222 0 . 598 75 75 GLU HG2 H 2.396 0.001 . 599 75 75 GLU C C 175.976 0.004 . 600 75 75 GLU CA C 55.916 0.071 . 601 75 75 GLU CB C 27.425 0.065 . 602 75 75 GLU CG C 34.215 0 . 603 75 75 GLU N N 117.709 0.027 . 604 76 76 LYS H H 7.892 0.004 . 605 76 76 LYS HA H 4.14 0 . 606 76 76 LYS HB2 H 1.767 0.01 . 607 76 76 LYS HB3 H 1.767 0.01 . 608 76 76 LYS HG2 H 1.352 0 . 609 76 76 LYS HD2 H 1.524 0.011 . 610 76 76 LYS HE2 H 2.896 0 . 611 76 76 LYS C C 174.882 0.002 . 612 76 76 LYS CA C 55.187 0.132 . 613 76 76 LYS CB C 31.27 0.172 . 614 76 76 LYS CG C 25.982 0 . 615 76 76 LYS CD C 29.325 0 . 616 76 76 LYS CE C 40.074 0 . 617 76 76 LYS N N 117.44 0.039 . 618 77 77 TYR H H 8.149 0.008 . 619 77 77 TYR HA H 4.044 0.01 . 620 77 77 TYR HB2 H 2.554 0.013 . 621 77 77 TYR C C 172.041 0.005 . 622 77 77 TYR CA C 56.878 0.111 . 623 77 77 TYR CB C 35.852 0.047 . 624 77 77 TYR N N 120.225 0.021 . 625 78 78 ASN H H 7.436 0.009 . 626 78 78 ASN HA H 4.537 0.006 . 627 78 78 ASN HB2 H 2.539 0.032 . 628 78 78 ASN C C 171.116 0.006 . 629 78 78 ASN CA C 49.866 0.16 . 630 78 78 ASN CB C 35.302 0.159 . 631 78 78 ASN N N 121.088 0.052 . 632 79 79 PHE H H 7.901 0.003 . 633 79 79 PHE C C 171.22 0 . 634 79 79 PHE CA C 54.195 0 . 635 79 79 PHE CB C 35.969 0 . 636 79 79 PHE N N 122.211 0.03 . 637 80 80 PRO HA H 4.367 0.009 . 638 80 80 PRO HB2 H 2.196 0 . 639 80 80 PRO HB3 H 2.196 0 . 640 80 80 PRO HG2 H 1.898 0.013 . 641 80 80 PRO HG3 H 1.898 0.013 . 642 80 80 PRO HD2 H 3.763 0.006 . 643 80 80 PRO HD3 H 3.586 0 . 644 80 80 PRO C C 173.721 0.004 . 645 80 80 PRO CA C 60.634 0.157 . 646 80 80 PRO CB C 29.356 0.111 . 647 80 80 PRO CG C 24.811 0 . 648 80 80 PRO CD C 48.246 0 . 649 81 81 GLN H H 8.347 0.004 . 650 81 81 GLN HA H 4.232 0.009 . 651 81 81 GLN HB2 H 2.061 0.004 . 652 81 81 GLN HB3 H 1.905 0.003 . 653 81 81 GLN HG2 H 2.352 0.044 . 654 81 81 GLN C C 172.475 0.006 . 655 81 81 GLN CA C 53.216 0.155 . 656 81 81 GLN CB C 26.823 0.184 . 657 81 81 GLN CG C 31.497 0 . 658 81 81 GLN N N 120.432 0.031 . 659 82 82 MET H H 7.933 0.003 . 660 82 82 MET C C 178.029 0 . 661 82 82 MET CA C 54.275 0 . 662 82 82 MET CB C 31.111 0 . 663 82 82 MET N N 127.154 0.053 . stop_ save_