data_25736 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy ; _BMRB_accession_number 25736 _BMRB_flat_file_name bmr25736.str _Entry_type original _Submission_date 2015-07-31 _Accession_date 2015-07-31 _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 Thurston T. L. . 2 Allen Mark D. . 3 Ravenhill B. . . 4 Karpiyevitch M. . . 5 Bloor S. . . 6 Kaul A. . . 7 Matthews S. . . 8 Komander D. . . 9 Holden D. . . 10 Bycroft M. . . 11 Randow F. . . 12 Matthews A. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 "13C chemical shifts" 114 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-21 update BMRB 'update entry citation' 2016-07-11 original author 'original release' stop_ _Original_release_date 2016-07-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Recruitment of TBK1 to cytosol-invading Salmonella induces WIPI2-dependent antibacterial autophagy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27370208 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Thurston 'Teresa Lm' L. . 2 Boyle Keith B. . 3 Allen Mark . . 4 Ravenhill Benjamin J. . 5 Karpiyevich Maryia . . 6 Bloor Stuart . . 7 Kaul Annie . . 8 Noad Jessica . . 9 Foeglein Agnes . . 10 Matthews Sophie A. . 11 Komander David . . 12 Bycroft Mark . . 13 Randow Felix . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 35 _Journal_issue 16 _Journal_ISSN 1460-2075 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1779 _Page_last 1792 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NF-KAPPA-B ESSENTIAL MODULATOR' $NF-KAPPA-B_ESSENTIAL_MODULATOR 'ZINC ION' $entity_ZN stop_ _System_molecular_weight 3458.2197 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'free and bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NF-KAPPA-B_ESSENTIAL_MODULATOR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NF-KAPPA-B_ESSENTIAL_MODULATOR _Molecular_mass 3392.8397 _Mol_thiol_state 'free and bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GSPPDFCCPKCQYQAPDMDT LQIHVMECIE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 PRO 4 4 PRO 5 5 ASP 6 6 PHE 7 7 CYS 8 8 CYS 9 9 PRO 10 10 LYS 11 11 CYS 12 12 GLN 13 13 TYR 14 14 GLN 15 15 ALA 16 16 PRO 17 17 ASP 18 18 MET 19 19 ASP 20 20 THR 21 21 LEU 22 22 GLN 23 23 ILE 24 24 HIS 25 25 VAL 26 26 MET 27 27 GLU 28 28 CYS 29 29 ILE 30 30 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP NEMO_HUMAN Q9Y6K9 . . . . . stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NF-KAPPA-B_ESSENTIAL_MODULATOR 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_type _Vector_name $NF-KAPPA-B_ESSENTIAL_MODULATOR 'recombinant technology' 'ESCHERICHIA COLI BL21(DE3)' . . C41 n/a 'HLTV plasmid' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NF-KAPPA-B_ESSENTIAL_MODULATOR 1.5 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Ansig _Saveframe_category software _Name Ansig _Version any loop_ _Vendor _Address _Electronic_address Kraulis . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address PDBe . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Refinement details can be found in the JRNL citation above' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label $sample_1 save_ save_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.5], temp [293], pressure [1], ionStrength [150.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150.000 . mM pH 6.500 . pH pressure 1.000 . atm temperature 293.000 . 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 0.0 external indirect . . . 1 DSS H 1 'methyl protons' ppm 0.0 external indirect . . . 1 'Liquid NH3' N 15 NH3 ppm 0.0 external indirect . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/5aay/ebi/nemo.nmr.data.csh' loop_ _Software_label $CNS stop_ loop_ _Experiment_label NOESY TOCSY DQF-COSY HSQC HNCACB CBCACONH HNCO HNCACO HNHB 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 'NF-KAPPA-B ESSENTIAL MODULATOR' _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 2 2 SER H H 8.319 0.01 1 2 2 2 SER HA H 4.706 0.01 1 3 2 2 SER HB2 H 3.649 0.01 2 4 2 2 SER HB3 H 3.790 0.01 2 5 3 3 PRO HA H 4.596 0.01 1 6 3 3 PRO HB2 H 1.804 0.01 2 7 3 3 PRO HB3 H 2.252 0.01 2 8 3 3 PRO HG2 H 1.936 0.01 1 9 3 3 PRO HG3 H 1.936 0.01 1 10 3 3 PRO HD2 H 3.773 0.01 2 11 3 3 PRO HD3 H 3.562 0.01 2 12 3 3 PRO CB C 30.120 0.10 1 13 3 3 PRO CG C 24.870 0.10 1 14 3 3 PRO CD C 48.080 0.10 1 15 4 4 PRO HA H 4.205 0.01 1 16 4 4 PRO HB2 H 2.046 0.01 2 17 4 4 PRO HB3 H 1.592 0.01 2 18 4 4 PRO HG2 H 1.890 0.01 2 19 4 4 PRO HG3 H 1.857 0.01 2 20 4 4 PRO HD2 H 3.661 0.01 2 21 4 4 PRO HD3 H 3.505 0.01 2 22 4 4 PRO C C 176.430 0.10 1 23 4 4 PRO CA C 62.480 0.10 1 24 4 4 PRO CB C 31.170 0.10 1 25 4 4 PRO CG C 24.840 0.10 1 26 4 4 PRO CD C 47.740 0.10 1 27 5 5 ASP H H 7.896 0.01 1 28 5 5 ASP HA H 4.221 0.01 1 29 5 5 ASP HB2 H 2.143 0.01 1 30 5 5 ASP HB3 H 2.143 0.01 1 31 5 5 ASP C C 176.100 0.10 1 32 5 5 ASP CA C 53.410 0.10 1 33 5 5 ASP CB C 40.730 0.10 1 34 5 5 ASP N N 119.070 0.10 1 35 6 6 PHE H H 8.290 0.01 1 36 6 6 PHE HA H 4.586 0.01 1 37 6 6 PHE HB2 H 2.965 0.01 1 38 6 6 PHE HB3 H 3.004 0.01 1 39 6 6 PHE HD1 H 6.970 0.01 1 40 6 6 PHE HD2 H 6.970 0.01 1 41 6 6 PHE HE1 H 7.239 0.01 1 42 6 6 PHE HE2 H 7.239 0.01 1 43 6 6 PHE C C 174.350 0.10 1 44 6 6 PHE CA C 55.420 0.10 1 45 6 6 PHE CB C 37.480 0.10 1 46 6 6 PHE N N 119.500 0.10 1 47 7 7 CYS H H 7.921 0.01 1 48 7 7 CYS HA H 5.145 0.01 1 49 7 7 CYS HB2 H 2.525 0.01 2 50 7 7 CYS HB3 H 2.598 0.01 2 51 7 7 CYS C C 175.230 0.10 1 52 7 7 CYS CA C 56.250 0.10 1 53 7 7 CYS CB C 28.710 0.10 1 54 7 7 CYS N N 119.000 0.10 1 55 8 8 CYS H H 9.232 0.01 1 56 8 8 CYS HA H 4.482 0.01 1 57 8 8 CYS HB2 H 3.263 0.01 1 58 8 8 CYS HB3 H 2.717 0.01 1 59 8 8 CYS C C 176.180 0.10 1 60 8 8 CYS CA C 56.300 0.10 1 61 8 8 CYS CB C 31.280 0.10 1 62 8 8 CYS N N 130.600 0.10 1 63 9 9 PRO HA H 4.465 0.01 1 64 9 9 PRO HB2 H 1.978 0.01 2 65 9 9 PRO HB3 H 2.342 0.01 2 66 9 9 PRO HG2 H 2.033 0.01 2 67 9 9 PRO HG3 H 2.102 0.01 2 68 9 9 PRO HD2 H 4.040 0.01 2 69 9 9 PRO HD3 H 4.191 0.01 2 70 9 9 PRO C C 177.610 0.10 1 71 9 9 PRO CA C 63.580 0.10 1 72 9 9 PRO CB C 31.750 0.10 1 73 9 9 PRO CG C 24.610 0.10 1 74 9 9 PRO CD C 48.730 0.10 1 75 10 10 LYS H H 9.192 0.01 1 76 10 10 LYS HA H 4.328 0.01 1 77 10 10 LYS HB2 H 1.859 0.01 1 78 10 10 LYS HB3 H 2.011 0.01 1 79 10 10 LYS HG2 H 1.351 0.01 2 80 10 10 LYS HG3 H 1.284 0.01 2 81 10 10 LYS HD2 H 1.802 0.01 2 82 10 10 LYS HD3 H 1.647 0.01 2 83 10 10 LYS HE2 H 3.028 0.01 2 84 10 10 LYS HE3 H 2.911 0.01 2 85 10 10 LYS C C 177.900 0.10 1 86 10 10 LYS CA C 57.730 0.10 1 87 10 10 LYS CB C 33.230 0.10 1 88 10 10 LYS CG C 22.960 0.10 1 89 10 10 LYS CD C 26.870 0.10 1 90 10 10 LYS CE C 39.860 0.10 1 91 10 10 LYS N N 121.430 0.10 1 92 11 11 CYS H H 8.207 0.01 1 93 11 11 CYS HA H 5.002 0.01 1 94 11 11 CYS HB2 H 3.266 0.01 1 95 11 11 CYS HB3 H 2.363 0.01 1 96 11 11 CYS C C 176.450 0.10 1 97 11 11 CYS CA C 57.940 0.10 1 98 11 11 CYS CB C 32.070 0.10 1 99 11 11 CYS N N 117.970 0.10 1 100 12 12 GLN H H 7.967 0.01 1 101 12 12 GLN HA H 4.086 0.01 1 102 12 12 GLN HB2 H 2.234 0.01 2 103 12 12 GLN HB3 H 2.337 0.01 2 104 12 12 GLN HG2 H 2.205 0.01 1 105 12 12 GLN HG3 H 2.205 0.01 1 106 12 12 GLN HE21 H 6.445 0.01 1 107 12 12 GLN HE22 H 7.280 0.01 1 108 12 12 GLN C C 175.230 0.10 1 109 12 12 GLN CA C 57.940 0.10 1 110 12 12 GLN CB C 25.310 0.10 1 111 12 12 GLN CG C 32.040 0.10 1 112 12 12 GLN N N 116.020 0.10 1 113 13 13 TYR H H 8.762 0.01 1 114 13 13 TYR HA H 4.131 0.01 1 115 13 13 TYR HB2 H 2.004 0.01 1 116 13 13 TYR HB3 H 2.960 0.01 1 117 13 13 TYR HD1 H 6.331 0.01 1 118 13 13 TYR HD2 H 6.331 0.01 1 119 13 13 TYR HE1 H 6.433 0.01 1 120 13 13 TYR HE2 H 6.433 0.01 1 121 13 13 TYR C C 173.980 0.10 1 122 13 13 TYR CA C 58.800 0.10 1 123 13 13 TYR CB C 39.330 0.10 1 124 13 13 TYR N N 124.050 0.10 1 125 14 14 GLN H H 7.662 0.01 1 126 14 14 GLN HA H 4.362 0.01 1 127 14 14 GLN HB2 H 1.719 0.01 2 128 14 14 GLN HB3 H 1.624 0.01 2 129 14 14 GLN HG2 H 2.084 0.01 2 130 14 14 GLN HG3 H 2.181 0.01 2 131 14 14 GLN HE21 H 6.760 0.01 1 132 14 14 GLN HE22 H 7.552 0.01 1 133 14 14 GLN C C 173.930 0.10 1 134 14 14 GLN CA C 53.240 0.10 1 135 14 14 GLN CB C 28.450 0.10 1 136 14 14 GLN CG C 30.960 0.10 1 137 14 14 GLN N N 127.580 0.10 1 138 15 15 ALA H H 8.260 0.01 1 139 15 15 ALA HA H 4.335 0.01 1 140 15 15 ALA HB H 1.419 0.01 1 141 15 15 ALA C C 176.830 0.10 1 142 15 15 ALA CA C 48.400 0.10 1 143 15 15 ALA CB C 20.220 0.10 1 144 15 15 ALA N N 127.850 0.10 1 145 16 16 PRO HA H 3.616 0.01 1 146 16 16 PRO HB2 H 2.230 0.01 2 147 16 16 PRO HB3 H 1.925 0.01 2 148 16 16 PRO HG2 H 2.072 0.01 2 149 16 16 PRO HG3 H 1.961 0.01 2 150 16 16 PRO HD2 H 3.624 0.01 2 151 16 16 PRO HD3 H 3.704 0.01 2 152 16 16 PRO C C 176.270 0.10 1 153 16 16 PRO CA C 62.830 0.10 1 154 16 16 PRO CB C 31.660 0.10 1 155 16 16 PRO CG C 24.370 0.10 1 156 16 16 PRO CD C 47.770 0.10 1 157 17 17 ASP H H 6.938 0.01 1 158 17 17 ASP HA H 3.669 0.01 1 159 17 17 ASP HB2 H 2.700 0.01 2 160 17 17 ASP HB3 H 2.735 0.01 2 161 17 17 ASP C C 174.930 0.10 1 162 17 17 ASP CA C 51.530 0.10 1 163 17 17 ASP CB C 41.100 0.10 1 164 17 17 ASP N N 111.680 0.10 1 165 18 18 MET H H 8.164 0.01 1 166 18 18 MET HA H 3.900 0.01 1 167 18 18 MET HB2 H 1.901 0.01 1 168 18 18 MET HB3 H 1.901 0.01 1 169 18 18 MET HG2 H 2.519 0.01 1 170 18 18 MET HG3 H 2.519 0.01 1 171 18 18 MET HE H 2.094 0.01 1 172 18 18 MET C C 178.430 0.10 1 173 18 18 MET CA C 56.870 0.10 1 174 18 18 MET CB C 31.590 0.10 1 175 18 18 MET CG C 29.760 0.10 1 176 18 18 MET CE C 14.780 0.10 1 177 18 18 MET N N 118.140 0.10 1 178 19 19 ASP H H 8.253 0.01 1 179 19 19 ASP HA H 4.261 0.01 1 180 19 19 ASP HB2 H 2.523 0.01 1 181 19 19 ASP HB3 H 2.523 0.01 1 182 19 19 ASP C C 179.730 0.10 1 183 19 19 ASP CA C 57.070 0.10 1 184 19 19 ASP CB C 39.690 0.10 1 185 19 19 ASP N N 120.550 0.10 1 186 20 20 THR H H 8.636 0.01 1 187 20 20 THR HA H 3.895 0.01 1 188 20 20 THR HB H 3.940 0.01 1 189 20 20 THR HG2 H 1.391 0.01 1 190 20 20 THR C C 178.170 0.10 1 191 20 20 THR CA C 65.980 0.10 1 192 20 20 THR CB C 67.050 0.10 1 193 20 20 THR CG2 C 18.340 0.10 1 194 20 20 THR N N 115.780 0.10 1 195 21 21 LEU H H 7.786 0.01 1 196 21 21 LEU HA H 4.088 0.01 1 197 21 21 LEU HB2 H 2.222 0.01 1 198 21 21 LEU HB3 H 1.418 0.01 1 199 21 21 LEU HG H 1.697 0.01 1 200 21 21 LEU HD1 H 0.858 0.01 2 201 21 21 LEU HD2 H 0.953 0.01 2 202 21 21 LEU C C 178.130 0.10 1 203 21 21 LEU CA C 58.010 0.10 1 204 21 21 LEU CB C 39.970 0.10 1 205 21 21 LEU CG C 24.270 0.10 1 206 21 21 LEU CD1 C 19.480 0.10 1 207 21 21 LEU CD2 C 23.390 0.10 1 208 21 21 LEU N N 123.640 0.10 1 209 22 22 GLN H H 8.307 0.01 1 210 22 22 GLN HA H 4.001 0.01 1 211 22 22 GLN HB2 H 2.121 0.01 2 212 22 22 GLN HB3 H 2.197 0.01 2 213 22 22 GLN HG2 H 2.514 0.01 2 214 22 22 GLN HG3 H 2.461 0.01 2 215 22 22 GLN HE21 H 6.887 0.01 1 216 22 22 GLN HE22 H 7.223 0.01 1 217 22 22 GLN C C 179.150 0.10 1 218 22 22 GLN CA C 58.520 0.10 1 219 22 22 GLN CB C 27.460 0.10 1 220 22 22 GLN CG C 31.500 0.10 1 221 22 22 GLN N N 117.010 0.10 1 222 23 23 ILE H H 7.338 0.01 1 223 23 23 ILE HA H 3.732 0.01 1 224 23 23 ILE HB H 1.867 0.01 1 225 23 23 ILE HG12 H 1.675 0.01 2 226 23 23 ILE HG13 H 1.168 0.01 2 227 23 23 ILE HG2 H 0.877 0.01 1 228 23 23 ILE HD1 H 0.804 0.01 1 229 23 23 ILE C C 178.710 0.10 1 230 23 23 ILE CA C 63.930 0.10 1 231 23 23 ILE CB C 37.720 0.10 1 232 23 23 ILE CG1 C 26.290 0.10 1 233 23 23 ILE CG2 C 14.730 0.10 1 234 23 23 ILE CD1 C 10.350 0.10 1 235 23 23 ILE N N 118.550 0.10 1 236 24 24 HIS H H 7.872 0.01 1 237 24 24 HIS HA H 4.065 0.01 1 238 24 24 HIS HB2 H 3.580 0.01 1 239 24 24 HIS HB3 H 3.099 0.01 1 240 24 24 HIS HD2 H 6.935 0.01 1 241 24 24 HIS HE1 H 7.520 0.01 1 242 24 24 HIS C C 178.790 0.10 1 243 24 24 HIS CA C 59.690 0.10 1 244 24 24 HIS CB C 27.260 0.10 1 245 24 24 HIS N N 118.600 0.10 1 246 25 25 VAL H H 9.149 0.01 1 247 25 25 VAL HA H 3.613 0.01 1 248 25 25 VAL HB H 2.230 0.01 1 249 25 25 VAL HG1 H 1.154 0.01 2 250 25 25 VAL HG2 H 1.337 0.01 2 251 25 25 VAL C C 178.500 0.10 1 252 25 25 VAL CA C 65.990 0.10 1 253 25 25 VAL CB C 31.520 0.10 1 254 25 25 VAL CG1 C 19.020 0.10 1 255 25 25 VAL CG2 C 19.810 0.10 1 256 25 25 VAL N N 117.170 0.10 1 257 26 26 MET H H 7.358 0.01 1 258 26 26 MET HA H 4.161 0.01 1 259 26 26 MET HB2 H 2.115 0.01 2 260 26 26 MET HB3 H 2.159 0.01 2 261 26 26 MET HG2 H 2.739 0.01 2 262 26 26 MET HG3 H 2.615 0.01 2 263 26 26 MET HE H 2.043 0.01 1 264 26 26 MET C C 177.650 0.10 1 265 26 26 MET CA C 57.420 0.10 1 266 26 26 MET CB C 32.110 0.10 1 267 26 26 MET CG C 29.460 0.10 1 268 26 26 MET CE C 14.180 0.10 1 269 26 26 MET N N 116.810 0.10 1 270 27 27 GLU H H 7.057 0.01 1 271 27 27 GLU HA H 4.303 0.01 1 272 27 27 GLU HB2 H 1.804 0.01 2 273 27 27 GLU HB3 H 1.950 0.01 2 274 27 27 GLU HG2 H 2.119 0.01 2 275 27 27 GLU HG3 H 2.166 0.01 2 276 27 27 GLU C C 175.880 0.10 1 277 27 27 GLU CA C 55.120 0.10 1 278 27 27 GLU CB C 30.260 0.10 1 279 27 27 GLU CG C 33.510 0.10 1 280 27 27 GLU N N 115.370 0.10 1 281 28 28 CYS H H 7.507 0.01 1 282 28 28 CYS HA H 3.855 0.01 1 283 28 28 CYS HB2 H 2.543 0.01 1 284 28 28 CYS HB3 H 1.984 0.01 1 285 28 28 CYS C C 176.390 0.10 1 286 28 28 CYS CA C 60.760 0.10 1 287 28 28 CYS CB C 28.700 0.10 1 288 28 28 CYS N N 124.470 0.10 1 289 29 29 ILE H H 8.101 0.01 1 290 29 29 ILE HA H 4.234 0.01 1 291 29 29 ILE HB H 1.973 0.01 1 292 29 29 ILE HG12 H 1.091 0.01 2 293 29 29 ILE HG13 H 1.364 0.01 2 294 29 29 ILE HG2 H 0.846 0.01 1 295 29 29 ILE HD1 H 0.851 0.01 1 296 29 29 ILE C C 176.100 0.10 1 297 29 29 ILE CA C 60.710 0.10 1 298 29 29 ILE CB C 38.450 0.10 1 299 29 29 ILE CG1 C 24.450 0.10 1 300 29 29 ILE CG2 C 15.280 0.10 1 301 29 29 ILE CD1 C 11.310 0.10 1 302 29 29 ILE N N 122.450 0.10 1 303 30 30 GLU H H 7.842 0.01 1 304 30 30 GLU HA H 3.964 0.01 1 305 30 30 GLU HB2 H 1.745 0.01 2 306 30 30 GLU HB3 H 1.984 0.01 2 307 30 30 GLU HG2 H 2.178 0.01 1 308 30 30 GLU HG3 H 2.178 0.01 1 309 30 30 GLU C C 181.400 0.10 1 310 30 30 GLU CA C 57.840 0.10 1 311 30 30 GLU CB C 30.120 0.10 1 312 30 30 GLU CG C 34.320 0.10 1 313 30 30 GLU N N 129.230 0.10 1 stop_ save_