data_25742 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy ; _BMRB_accession_number 25742 _BMRB_flat_file_name bmr25742.str _Entry_type original _Submission_date 2015-08-03 _Accession_date 2015-08-03 _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" 176 "13C chemical shifts" 104 "15N chemical shifts" 25 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_ loop_ _Related_BMRB_accession_number _Relationship 25736 'TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy' 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 OPTINEURIN $OPTINEURIN 'ZINC ION' $entity_ZN stop_ _System_molecular_weight 3579.4782 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OPTINEURIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common OPTINEURIN _Molecular_mass 3514.0982 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; GSRNIPIHSCPKCGEVLPDI DTLQIHVMDCII ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ARG 4 4 ASN 5 5 ILE 6 6 PRO 7 7 ILE 8 8 HIS 9 9 SER 10 10 CYS 11 11 PRO 12 12 LYS 13 13 CYS 14 14 GLY 15 15 GLU 16 16 VAL 17 17 LEU 18 18 PRO 19 19 ASP 20 20 ILE 21 21 ASP 22 22 THR 23 23 LEU 24 24 GLN 25 25 ILE 26 26 HIS 27 27 VAL 28 28 MET 29 29 ASP 30 30 CYS 31 31 ILE 32 32 ILE 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 OPTN_HUMAN Q96CV9 . . . . . 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 $OPTINEURIN 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 $OPTINEURIN 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) 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 $OPTINEURIN 1.5 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' Tris 10 mM 'natural abundance' NaCl 135 mM 'natural abundance' B-mercaptoethanol 5 mM '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 collection 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 . 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/5aaz/ebi/opt.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 OPTINEURIN _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 3 3 ARG H H 8.150 0.01 1 2 3 3 ARG HA H 4.046 0.01 1 3 3 3 ARG HB2 H 1.794 0.01 1 4 3 3 ARG HB3 H 1.794 0.01 1 5 3 3 ARG HG2 H 1.624 0.01 1 6 3 3 ARG HG3 H 1.624 0.01 1 7 3 3 ARG HD2 H 3.169 0.01 2 8 3 3 ARG HD3 H 2.938 0.01 2 9 4 4 ASN H H 8.399 0.01 1 10 4 4 ASN HA H 4.606 0.01 1 11 4 4 ASN HB2 H 2.624 0.01 2 12 4 4 ASN HB3 H 2.686 0.01 2 13 4 4 ASN HD21 H 6.858 0.01 1 14 4 4 ASN HD22 H 7.537 0.01 1 15 4 4 ASN C C 172.640 0.10 1 16 4 4 ASN CA C 53.340 0.10 1 17 4 4 ASN CB C 38.790 0.10 1 18 5 5 ILE H H 8.023 0.01 1 19 5 5 ILE HA H 4.619 0.01 1 20 5 5 ILE HB H 1.591 0.01 1 21 5 5 ILE HG2 H 0.867 0.01 1 22 5 5 ILE C C 172.390 0.10 1 23 5 5 ILE CA C 58.680 0.10 1 24 5 5 ILE CB C 38.590 0.10 1 25 5 5 ILE N N 122.760 0.10 1 26 6 6 PRO HA H 4.274 0.01 1 27 6 6 PRO HB2 H 1.572 0.01 2 28 6 6 PRO HB3 H 2.122 0.01 2 29 6 6 PRO HG2 H 1.977 0.01 2 30 6 6 PRO HG3 H 1.922 0.01 2 31 6 6 PRO HD2 H 3.635 0.01 2 32 6 6 PRO HD3 H 3.811 0.01 2 33 6 6 PRO C C 173.990 0.10 1 34 6 6 PRO CA C 63.100 0.10 1 35 6 6 PRO CB C 32.280 0.10 1 36 7 7 ILE H H 7.938 0.01 1 37 7 7 ILE HA H 3.932 0.01 1 38 7 7 ILE HB H 1.626 0.01 1 39 7 7 ILE HG12 H 1.299 0.01 2 40 7 7 ILE HG13 H 0.999 0.01 2 41 7 7 ILE HG2 H 0.701 0.01 1 42 7 7 ILE HD1 H 0.743 0.01 1 43 7 7 ILE C C 173.940 0.10 1 44 7 7 ILE CA C 60.700 0.10 1 45 7 7 ILE CB C 39.250 0.10 1 46 7 7 ILE CG2 C 15.720 0.10 1 47 7 7 ILE CD1 C 10.910 0.10 1 48 7 7 ILE N N 120.240 0.10 1 49 8 8 HIS H H 8.462 0.01 1 50 8 8 HIS HA H 4.688 0.01 1 51 8 8 HIS HB2 H 2.674 0.01 1 52 8 8 HIS HB3 H 3.206 0.01 1 53 8 8 HIS HD2 H 6.648 0.01 1 54 8 8 HIS HE1 H 7.661 0.01 1 55 8 8 HIS C C 171.730 0.10 1 56 8 8 HIS CA C 55.030 0.10 1 57 8 8 HIS CB C 29.440 0.10 1 58 8 8 HIS N N 125.820 0.10 1 59 9 9 SER H H 8.014 0.01 1 60 9 9 SER HA H 5.257 0.01 1 61 9 9 SER HB2 H 3.420 0.01 1 62 9 9 SER HB3 H 3.420 0.01 1 63 9 9 SER C C 171.680 0.10 1 64 9 9 SER CA C 55.570 0.10 1 65 9 9 SER CB C 65.600 0.10 1 66 9 9 SER N N 115.860 0.10 1 67 10 10 CYS H H 8.950 0.01 1 68 10 10 CYS HA H 4.459 0.01 1 69 10 10 CYS HB2 H 3.114 0.01 1 70 10 10 CYS HB3 H 2.366 0.01 1 71 10 10 CYS C C 174.890 0.10 1 72 10 10 CYS CA C 56.860 0.10 1 73 10 10 CYS CB C 31.290 0.10 1 74 10 10 CYS N N 127.290 0.10 1 75 11 11 PRO HA H 4.431 0.01 1 76 11 11 PRO HB2 H 2.030 0.01 2 77 11 11 PRO HB3 H 2.367 0.01 2 78 11 11 PRO HG2 H 2.150 0.01 1 79 11 11 PRO HG3 H 2.150 0.01 1 80 11 11 PRO HD2 H 4.218 0.01 2 81 11 11 PRO HD3 H 4.083 0.01 2 82 11 11 PRO C C 174.810 0.10 1 83 11 11 PRO CA C 64.420 0.10 1 84 11 11 PRO CB C 32.280 0.10 1 85 12 12 LYS H H 9.291 0.01 1 86 12 12 LYS HA H 4.329 0.01 1 87 12 12 LYS HB2 H 1.897 0.01 1 88 12 12 LYS HB3 H 2.103 0.01 1 89 12 12 LYS HG2 H 1.372 0.01 1 90 12 12 LYS HG3 H 1.372 0.01 1 91 12 12 LYS HD2 H 1.812 0.01 2 92 12 12 LYS HD3 H 1.682 0.01 2 93 12 12 LYS HE2 H 2.961 0.01 2 94 12 12 LYS HE3 H 3.062 0.01 2 95 12 12 LYS C C 175.500 0.10 1 96 12 12 LYS CA C 58.640 0.10 1 97 12 12 LYS CB C 33.570 0.10 1 98 12 12 LYS N N 121.770 0.10 1 99 13 13 CYS H H 8.550 0.01 1 100 13 13 CYS HA H 4.956 0.01 1 101 13 13 CYS HB2 H 2.467 0.01 1 102 13 13 CYS HB3 H 3.294 0.01 1 103 13 13 CYS C C 175.210 0.10 1 104 13 13 CYS CA C 58.670 0.10 1 105 13 13 CYS CB C 32.740 0.10 1 106 13 13 CYS N N 117.130 0.10 1 107 14 14 GLY H H 7.961 0.01 1 108 14 14 GLY HA2 H 3.729 0.01 2 109 14 14 GLY HA3 H 4.147 0.01 2 110 14 14 GLY C C 171.850 0.10 1 111 14 14 GLY CA C 46.090 0.10 1 112 14 14 GLY N N 112.980 0.10 1 113 15 15 GLU H H 8.654 0.01 1 114 15 15 GLU HA H 3.915 0.01 1 115 15 15 GLU HB2 H 1.136 0.01 2 116 15 15 GLU HB3 H 2.039 0.01 2 117 15 15 GLU HG2 H 2.149 0.01 2 118 15 15 GLU HG3 H 1.990 0.01 2 119 15 15 GLU C C 172.940 0.10 1 120 15 15 GLU CA C 58.060 0.10 1 121 15 15 GLU CB C 30.200 0.10 1 122 15 15 GLU N N 125.070 0.10 1 123 16 16 VAL H H 8.348 0.01 1 124 16 16 VAL HA H 4.141 0.01 1 125 16 16 VAL HB H 1.849 0.01 1 126 16 16 VAL HG1 H 0.790 0.01 2 127 16 16 VAL HG2 H 0.865 0.01 2 128 16 16 VAL C C 174.010 0.10 1 129 16 16 VAL CA C 62.830 0.10 1 130 16 16 VAL CB C 32.230 0.10 1 131 16 16 VAL CG1 C 20.070 0.10 1 132 16 16 VAL CG2 C 19.750 0.10 1 133 16 16 VAL N N 124.460 0.10 1 134 17 17 LEU H H 8.694 0.01 1 135 17 17 LEU HA H 4.917 0.01 1 136 17 17 LEU HB2 H 1.754 0.01 1 137 17 17 LEU HB3 H 1.583 0.01 1 138 17 17 LEU HG H 1.624 0.01 1 139 17 17 LEU HD1 H 0.836 0.01 2 140 17 17 LEU HD2 H 0.483 0.01 2 141 17 17 LEU C C 174.230 0.10 1 142 17 17 LEU CA C 50.380 0.10 1 143 17 17 LEU CB C 41.100 0.10 1 144 17 17 LEU CD1 C 21.350 0.10 1 145 17 17 LEU CD2 C 22.330 0.10 1 146 17 17 LEU N N 132.310 0.10 1 147 18 18 PRO HA H 4.368 0.01 1 148 18 18 PRO HB2 H 2.305 0.01 2 149 18 18 PRO HB3 H 1.954 0.01 2 150 18 18 PRO HG2 H 2.069 0.01 2 151 18 18 PRO HG3 H 2.004 0.01 2 152 18 18 PRO HD2 H 3.709 0.01 2 153 18 18 PRO HD3 H 3.652 0.01 2 154 18 18 PRO C C 174.390 0.10 1 155 18 18 PRO CA C 64.720 0.10 1 156 18 18 PRO CB C 32.520 0.10 1 157 19 19 ASP H H 7.103 0.01 1 158 19 19 ASP HA H 4.247 0.01 1 159 19 19 ASP HB2 H 2.883 0.01 1 160 19 19 ASP HB3 H 2.883 0.01 1 161 19 19 ASP C C 172.670 0.10 1 162 19 19 ASP CA C 52.610 0.10 1 163 19 19 ASP CB C 42.310 0.10 1 164 19 19 ASP N N 111.370 0.10 1 165 20 20 ILE H H 8.088 0.01 1 166 20 20 ILE HA H 3.544 0.01 1 167 20 20 ILE HB H 1.582 0.01 1 168 20 20 ILE HG12 H 1.170 0.01 2 169 20 20 ILE HG13 H 1.324 0.01 2 170 20 20 ILE HG2 H 0.828 0.01 1 171 20 20 ILE HD1 H 0.882 0.01 1 172 20 20 ILE C C 174.750 0.10 1 173 20 20 ILE CA C 63.210 0.10 1 174 20 20 ILE CB C 38.450 0.10 1 175 20 20 ILE CG2 C 15.560 0.10 1 176 20 20 ILE CD1 C 11.820 0.10 1 177 20 20 ILE N N 117.790 0.10 1 178 21 21 ASP H H 7.916 0.01 1 179 21 21 ASP HA H 4.359 0.01 1 180 21 21 ASP HB2 H 2.576 0.01 1 181 21 21 ASP HB3 H 2.576 0.01 1 182 21 21 ASP C C 177.280 0.10 1 183 21 21 ASP CA C 57.680 0.10 1 184 21 21 ASP CB C 40.510 0.10 1 185 21 21 ASP N N 122.870 0.10 1 186 22 22 THR H H 8.741 0.01 1 187 22 22 THR HA H 3.913 0.01 1 188 22 22 THR HB H 3.915 0.01 1 189 22 22 THR HG2 H 1.357 0.01 1 190 22 22 THR C C 176.190 0.10 1 191 22 22 THR CA C 66.340 0.10 1 192 22 22 THR CB C 68.430 0.10 1 193 22 22 THR CG2 C 21.070 0.10 1 194 22 22 THR N N 115.170 0.10 1 195 23 23 LEU H H 7.951 0.01 1 196 23 23 LEU HA H 4.080 0.01 1 197 23 23 LEU HB2 H 2.153 0.01 1 198 23 23 LEU HB3 H 1.383 0.01 1 199 23 23 LEU HG H 1.625 0.01 1 200 23 23 LEU HD1 H 0.804 0.01 2 201 23 23 LEU HD2 H 0.970 0.01 2 202 23 23 LEU C C 175.300 0.10 1 203 23 23 LEU CA C 59.140 0.10 1 204 23 23 LEU CB C 41.310 0.10 1 205 23 23 LEU CD1 C 21.840 0.10 1 206 23 23 LEU CD2 C 24.610 0.10 1 207 23 23 LEU N N 123.840 0.10 1 208 24 24 GLN H H 8.138 0.01 1 209 24 24 GLN HA H 4.005 0.01 1 210 24 24 GLN HB2 H 2.133 0.01 1 211 24 24 GLN HB3 H 2.233 0.01 1 212 24 24 GLN HG2 H 2.578 0.01 2 213 24 24 GLN HG3 H 2.451 0.01 2 214 24 24 GLN HE21 H 6.865 0.01 1 215 24 24 GLN HE22 H 7.248 0.01 1 216 24 24 GLN C C 176.840 0.10 1 217 24 24 GLN CA C 59.390 0.10 1 218 24 24 GLN CB C 28.050 0.10 1 219 24 24 GLN N N 117.160 0.10 1 220 25 25 ILE H H 7.415 0.01 1 221 25 25 ILE HA H 3.756 0.01 1 222 25 25 ILE HB H 1.853 0.01 1 223 25 25 ILE HG12 H 1.685 0.01 2 224 25 25 ILE HG13 H 1.208 0.01 2 225 25 25 ILE HG2 H 0.931 0.01 1 226 25 25 ILE HD1 H 0.815 0.01 1 227 25 25 ILE C C 176.320 0.10 1 228 25 25 ILE CA C 64.460 0.10 1 229 25 25 ILE CB C 38.410 0.10 1 230 25 25 ILE CG2 C 15.500 0.10 1 231 25 25 ILE CD1 C 10.740 0.10 1 232 25 25 ILE N N 118.330 0.10 1 233 26 26 HIS H H 8.217 0.01 1 234 26 26 HIS HA H 4.175 0.01 1 235 26 26 HIS HB2 H 3.555 0.01 1 236 26 26 HIS HB3 H 3.190 0.01 1 237 26 26 HIS HD2 H 7.028 0.01 1 238 26 26 HIS HE1 H 7.850 0.01 1 239 26 26 HIS C C 176.730 0.10 1 240 26 26 HIS CA C 60.290 0.10 1 241 26 26 HIS CB C 28.130 0.10 1 242 26 26 HIS N N 119.050 0.10 1 243 27 27 VAL H H 9.060 0.01 1 244 27 27 VAL HA H 3.692 0.01 1 245 27 27 VAL HB H 2.252 0.01 1 246 27 27 VAL HG1 H 1.178 0.01 2 247 27 27 VAL HG2 H 1.379 0.01 2 248 27 27 VAL C C 175.980 0.10 1 249 27 27 VAL CA C 66.580 0.10 1 250 27 27 VAL CB C 32.140 0.10 1 251 27 27 VAL CG1 C 19.710 0.10 1 252 27 27 VAL CG2 C 20.820 0.10 1 253 27 27 VAL N N 116.700 0.10 1 254 28 28 MET H H 7.369 0.01 1 255 28 28 MET HA H 4.155 0.01 1 256 28 28 MET HB2 H 2.113 0.01 2 257 28 28 MET HB3 H 2.146 0.01 2 258 28 28 MET HG2 H 2.728 0.01 2 259 28 28 MET HG3 H 2.650 0.01 2 260 28 28 MET HE H 2.074 0.01 1 261 28 28 MET C C 174.920 0.10 1 262 28 28 MET CA C 58.250 0.10 1 263 28 28 MET CB C 32.350 0.10 1 264 28 28 MET N N 117.220 0.10 1 265 29 29 ASP H H 6.864 0.01 1 266 29 29 ASP HA H 4.797 0.01 1 267 29 29 ASP HB2 H 2.389 0.01 2 268 29 29 ASP HB3 H 2.696 0.01 2 269 29 29 ASP C C 172.890 0.10 1 270 29 29 ASP CA C 53.970 0.10 1 271 29 29 ASP CB C 42.540 0.10 1 272 29 29 ASP N N 115.600 0.10 1 273 30 30 CYS H H 7.364 0.01 1 274 30 30 CYS HA H 3.944 0.01 1 275 30 30 CYS HB2 H 2.596 0.01 1 276 30 30 CYS HB3 H 2.186 0.01 1 277 30 30 CYS C C 173.670 0.10 1 278 30 30 CYS CA C 61.440 0.10 1 279 30 30 CYS CB C 29.000 0.10 1 280 30 30 CYS N N 123.980 0.10 1 281 31 31 ILE H H 8.116 0.01 1 282 31 31 ILE HA H 4.296 0.01 1 283 31 31 ILE HB H 1.957 0.01 1 284 31 31 ILE HG12 H 1.405 0.01 2 285 31 31 ILE HG13 H 1.114 0.01 2 286 31 31 ILE HG2 H 0.859 0.01 1 287 31 31 ILE HD1 H 0.861 0.01 1 288 31 31 ILE C C 173.290 0.10 1 289 31 31 ILE CA C 61.210 0.10 1 290 31 31 ILE CB C 38.970 0.10 1 291 31 31 ILE CD1 C 11.610 0.10 1 292 31 31 ILE N N 124.690 0.10 1 293 32 32 ILE H H 7.557 0.01 1 294 32 32 ILE HA H 4.000 0.01 1 295 32 32 ILE HB H 1.769 0.01 1 296 32 32 ILE HG12 H 1.187 0.01 2 297 32 32 ILE HG13 H 1.372 0.01 2 298 32 32 ILE HG2 H 0.855 0.01 1 299 32 32 ILE HD1 H 0.829 0.01 1 300 32 32 ILE C C 179.070 0.10 1 301 32 32 ILE CA C 62.710 0.10 1 302 32 32 ILE CB C 39.190 0.10 1 303 32 32 ILE CG2 C 16.390 0.10 1 304 32 32 ILE CD1 C 11.040 0.10 1 305 32 32 ILE N N 128.970 0.10 1 stop_ save_