data_25734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy ; _BMRB_accession_number 25734 _BMRB_flat_file_name bmr25734.str _Entry_type original _Submission_date 2015-07-29 _Accession_date 2015-07-29 _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" 345 "13C chemical shifts" 174 "15N chemical shifts" 49 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 25735 'The selective autophagy receptor TAX1BP1 is required for autophagy-dependent capture of cytosolic Salmonella typhimurium' 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 'CALCIUM-BINDING AND COILED-COIL DOMAIN-CONTAINING 2' $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 'ZINC ION' $entity_ZN stop_ _System_molecular_weight 6854.2156 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'free and bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 _Molecular_mass 6788.8356 _Mol_thiol_state 'free and bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 60 _Mol_residue_sequence ; GSPSPLSIKKCPICKADDIC DHTLEQQQMQPLCFNCPICD KIFPATEKQIFEDHVFCHSL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 PRO 4 4 SER 5 5 PRO 6 6 LEU 7 7 SER 8 8 ILE 9 9 LYS 10 10 LYS 11 11 CYS 12 12 PRO 13 13 ILE 14 14 CYS 15 15 LYS 16 16 ALA 17 17 ASP 18 18 ASP 19 19 ILE 20 20 CYS 21 21 ASP 22 22 HIS 23 23 THR 24 24 LEU 25 25 GLU 26 26 GLN 27 27 GLN 28 28 GLN 29 29 MET 30 30 GLN 31 31 PRO 32 32 LEU 33 33 CYS 34 34 PHE 35 35 ASN 36 36 CYS 37 37 PRO 38 38 ILE 39 39 CYS 40 40 ASP 41 41 LYS 42 42 ILE 43 43 PHE 44 44 PRO 45 45 ALA 46 46 THR 47 47 GLU 48 48 LYS 49 49 GLN 50 50 ILE 51 51 PHE 52 52 GLU 53 53 ASP 54 54 HIS 55 55 VAL 56 56 PHE 57 57 CYS 58 58 HIS 59 59 SER 60 60 LEU 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 CACO2_HUMAN Q13137 . . . . . 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 $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 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 $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) n/a HLTV 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 $CALCIUM-BINDING_AND_COILED-COIL_DOMAIN-CONTAINING_2 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 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 '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 [298], pressure [1], ionStrength [100.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100.000 . mM pH 6.500 . pH pressure 1.000 . atm temperature 298.000 . 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/5aaq/ebi/ndp52.nmr_3.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 'CALCIUM-BINDING AND COILED-COIL DOMAIN-CONTAINING 2' _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 4 4 SER H H 8.438 0.01 1 2 4 4 SER HA H 4.700 0.01 1 3 4 4 SER HB2 H 3.811 0.01 1 4 4 4 SER HB3 H 3.811 0.01 1 5 5 5 PRO HA H 4.392 0.01 1 6 5 5 PRO HB2 H 1.881 0.01 2 7 5 5 PRO HB3 H 2.252 0.01 2 8 5 5 PRO HG2 H 1.964 0.01 1 9 5 5 PRO HG3 H 1.964 0.01 1 10 5 5 PRO HD2 H 3.691 0.01 2 11 5 5 PRO HD3 H 3.781 0.01 2 12 5 5 PRO C C 176.850 0.10 1 13 5 5 PRO CA C 63.310 0.10 1 14 5 5 PRO CB C 32.040 0.10 1 15 6 6 LEU H H 8.215 0.01 1 16 6 6 LEU HA H 4.269 0.01 1 17 6 6 LEU HB2 H 1.557 0.01 1 18 6 6 LEU HB3 H 1.557 0.01 1 19 6 6 LEU HG H 1.619 0.01 1 20 6 6 LEU HD1 H 0.875 0.01 2 21 6 6 LEU HD2 H 0.827 0.01 2 22 6 6 LEU C C 177.380 0.10 1 23 6 6 LEU CA C 55.210 0.10 1 24 6 6 LEU CB C 42.110 0.10 1 25 6 6 LEU N N 120.940 0.10 1 26 7 7 SER H H 8.167 0.01 1 27 7 7 SER HA H 4.404 0.01 1 28 7 7 SER HB2 H 3.797 0.01 1 29 7 7 SER HB3 H 3.797 0.01 1 30 7 7 SER C C 174.120 0.10 1 31 7 7 SER CA C 58.050 0.10 1 32 7 7 SER CB C 63.630 0.10 1 33 7 7 SER N N 116.190 0.10 1 34 8 8 ILE H H 8.042 0.01 1 35 8 8 ILE HA H 4.137 0.01 1 36 8 8 ILE HB H 1.807 0.01 1 37 8 8 ILE HG12 H 1.398 0.01 2 38 8 8 ILE HG13 H 1.132 0.01 2 39 8 8 ILE HG2 H 0.839 0.01 1 40 8 8 ILE HD1 H 0.807 0.01 1 41 8 8 ILE C C 175.850 0.10 1 42 8 8 ILE CA C 60.800 0.10 1 43 8 8 ILE CB C 38.740 0.10 1 44 8 8 ILE N N 122.450 0.10 1 45 9 9 LYS H H 8.372 0.01 1 46 9 9 LYS HA H 4.292 0.01 1 47 9 9 LYS HB2 H 1.758 0.01 2 48 9 9 LYS HB3 H 1.675 0.01 2 49 9 9 LYS HG2 H 1.336 0.01 2 50 9 9 LYS HG3 H 1.384 0.01 2 51 9 9 LYS HD2 H 1.626 0.01 1 52 9 9 LYS HD3 H 1.626 0.01 1 53 9 9 LYS HE2 H 2.935 0.01 1 54 9 9 LYS HE3 H 2.935 0.01 1 55 9 9 LYS C C 175.730 0.10 1 56 9 9 LYS CA C 55.890 0.10 1 57 9 9 LYS CB C 33.060 0.10 1 58 9 9 LYS N N 125.860 0.10 1 59 10 10 LYS H H 8.299 0.01 1 60 10 10 LYS HA H 4.330 0.01 1 61 10 10 LYS HB2 H 1.629 0.01 1 62 10 10 LYS HB3 H 1.629 0.01 1 63 10 10 LYS HG2 H 1.315 0.01 1 64 10 10 LYS HG3 H 1.315 0.01 1 65 10 10 LYS HD2 H 1.406 0.01 1 66 10 10 LYS HD3 H 1.406 0.01 1 67 10 10 LYS HE2 H 2.943 0.01 1 68 10 10 LYS HE3 H 2.943 0.01 1 69 10 10 LYS C C 175.680 0.10 1 70 10 10 LYS CA C 55.500 0.10 1 71 10 10 LYS CB C 33.610 0.10 1 72 10 10 LYS N N 123.000 0.10 1 73 11 11 CYS H H 8.637 0.01 1 74 11 11 CYS HA H 4.537 0.01 1 75 11 11 CYS HB2 H 2.939 0.01 2 76 11 11 CYS HB3 H 3.143 0.01 2 77 11 11 CYS C C 175.720 0.10 1 78 11 11 CYS CA C 56.770 0.10 1 79 11 11 CYS CB C 31.160 0.10 1 80 11 11 CYS N N 126.710 0.10 1 81 12 12 PRO HA H 4.481 0.01 1 82 12 12 PRO HB2 H 2.240 0.01 2 83 12 12 PRO HB3 H 1.953 0.01 2 84 12 12 PRO HG2 H 1.866 0.01 2 85 12 12 PRO HG3 H 2.074 0.01 2 86 12 12 PRO HD2 H 3.900 0.01 2 87 12 12 PRO HD3 H 3.991 0.01 2 88 12 12 PRO C C 176.450 0.10 1 89 12 12 PRO CA C 63.760 0.10 1 90 12 12 PRO CB C 32.170 0.10 1 91 13 13 ILE H H 8.899 0.01 1 92 13 13 ILE HA H 3.873 0.01 1 93 13 13 ILE HB H 1.190 0.01 1 94 13 13 ILE HG12 H 1.168 0.01 2 95 13 13 ILE HG13 H 0.820 0.01 2 96 13 13 ILE HG2 H 0.624 0.01 1 97 13 13 ILE HD1 H 0.380 0.01 1 98 13 13 ILE C C 177.130 0.10 1 99 13 13 ILE CA C 63.070 0.10 1 100 13 13 ILE CB C 39.490 0.10 1 101 13 13 ILE CG2 C 15.720 0.10 1 102 13 13 ILE CD1 C 10.870 0.10 1 103 13 13 ILE N N 122.610 0.10 1 104 14 14 CYS H H 8.346 0.01 1 105 14 14 CYS HA H 4.549 0.01 1 106 14 14 CYS HB2 H 2.940 0.01 2 107 14 14 CYS HB3 H 3.016 0.01 2 108 14 14 CYS CA C 60.070 0.10 1 109 14 14 CYS CB C 28.660 0.10 1 110 14 14 CYS N N 122.420 0.10 1 111 15 15 LYS HA H 4.054 0.01 1 112 15 15 LYS C C 176.680 0.10 1 113 16 16 ALA H H 8.244 0.01 1 114 16 16 ALA HA H 4.127 0.01 1 115 16 16 ALA HB H 1.409 0.01 1 116 16 16 ALA C C 177.700 0.10 1 117 16 16 ALA CA C 53.870 0.10 1 118 16 16 ALA CB C 19.500 0.10 1 119 16 16 ALA N N 122.120 0.10 1 120 17 17 ASP H H 8.338 0.01 1 121 17 17 ASP HA H 4.613 0.01 1 122 17 17 ASP HB2 H 2.638 0.01 2 123 17 17 ASP HB3 H 2.662 0.01 2 124 17 17 ASP C C 175.840 0.10 1 125 17 17 ASP CA C 54.020 0.10 1 126 17 17 ASP CB C 40.550 0.10 1 127 17 17 ASP N N 115.630 0.10 1 128 18 18 ASP H H 7.691 0.01 1 129 18 18 ASP HA H 4.592 0.01 1 130 18 18 ASP HB2 H 2.708 0.01 1 131 18 18 ASP HB3 H 2.708 0.01 1 132 18 18 ASP C C 175.800 0.10 1 133 18 18 ASP CA C 54.090 0.10 1 134 18 18 ASP CB C 41.810 0.10 1 135 18 18 ASP N N 119.640 0.10 1 136 19 19 ILE H H 8.453 0.01 1 137 19 19 ILE HA H 4.055 0.01 1 138 19 19 ILE HB H 1.767 0.01 1 139 19 19 ILE HG12 H 1.474 0.01 2 140 19 19 ILE HG13 H 1.151 0.01 2 141 19 19 ILE HG2 H 0.784 0.01 1 142 19 19 ILE HD1 H 0.816 0.01 1 143 19 19 ILE C C 175.050 0.10 1 144 19 19 ILE CA C 60.810 0.10 1 145 19 19 ILE CB C 37.540 0.10 1 146 19 19 ILE N N 120.690 0.10 1 147 21 21 ASP H H 7.961 0.01 1 148 21 21 ASP HA H 4.620 0.01 1 149 21 21 ASP HB2 H 2.424 0.01 1 150 21 21 ASP HB3 H 2.424 0.01 1 151 21 21 ASP C C 176.430 0.10 1 152 21 21 ASP CA C 53.310 0.10 1 153 21 21 ASP CB C 40.460 0.10 1 154 22 22 HIS H H 9.129 0.01 1 155 22 22 HIS HA H 4.617 0.01 1 156 22 22 HIS HB2 H 3.144 0.01 1 157 22 22 HIS HB3 H 3.144 0.01 1 158 22 22 HIS HD2 H 7.145 0.01 1 159 22 22 HIS HE1 H 7.893 0.01 1 160 22 22 HIS C C 176.270 0.10 1 161 22 22 HIS CA C 59.130 0.10 1 162 22 22 HIS CB C 31.110 0.10 1 163 22 22 HIS N N 122.190 0.10 1 164 23 23 THR H H 8.444 0.01 1 165 23 23 THR HA H 4.298 0.01 1 166 23 23 THR HB H 4.442 0.01 1 167 23 23 THR HG2 H 1.252 0.01 1 168 23 23 THR C C 175.160 0.10 1 169 23 23 THR CA C 61.680 0.10 1 170 23 23 THR CB C 70.040 0.10 1 171 23 23 THR N N 115.160 0.10 1 172 24 24 LEU H H 8.498 0.01 1 173 24 24 LEU HA H 4.149 0.01 1 174 24 24 LEU HB2 H 1.535 0.01 2 175 24 24 LEU HB3 H 1.631 0.01 2 176 24 24 LEU HG H 1.592 0.01 1 177 24 24 LEU HD1 H 0.879 0.01 2 178 24 24 LEU HD2 H 0.827 0.01 2 179 24 24 LEU C C 178.460 0.10 1 180 24 24 LEU CA C 56.760 0.10 1 181 24 24 LEU CB C 41.710 0.10 1 182 24 24 LEU N N 123.330 0.10 1 183 25 25 GLU H H 8.433 0.01 1 184 25 25 GLU HA H 4.059 0.01 1 185 25 25 GLU HB2 H 1.952 0.01 1 186 25 25 GLU HB3 H 1.952 0.01 1 187 25 25 GLU HG2 H 2.235 0.01 1 188 25 25 GLU HG3 H 2.235 0.01 1 189 25 25 GLU C C 178.030 0.10 1 190 25 25 GLU CA C 58.350 0.10 1 191 25 25 GLU CB C 29.490 0.10 1 192 25 25 GLU N N 119.020 0.10 1 193 26 26 GLN H H 8.018 0.01 1 194 26 26 GLN HA H 4.108 0.01 1 195 26 26 GLN HB2 H 1.984 0.01 2 196 26 26 GLN HB3 H 2.165 0.01 2 197 26 26 GLN HG2 H 2.399 0.01 2 198 26 26 GLN HG3 H 2.365 0.01 2 199 26 26 GLN HE21 H 6.876 0.01 1 200 26 26 GLN HE22 H 7.527 0.01 1 201 26 26 GLN C C 177.380 0.10 1 202 26 26 GLN CA C 57.200 0.10 1 203 26 26 GLN CB C 29.130 0.10 1 204 26 26 GLN N N 119.270 0.10 1 205 27 27 GLN H H 8.227 0.01 1 206 27 27 GLN HA H 4.026 0.01 1 207 27 27 GLN HB2 H 2.068 0.01 1 208 27 27 GLN HB3 H 2.068 0.01 1 209 27 27 GLN HG2 H 2.464 0.01 1 210 27 27 GLN HG3 H 2.464 0.01 1 211 27 27 GLN HE21 H 6.821 0.01 1 212 27 27 GLN HE22 H 7.268 0.01 1 213 27 27 GLN C C 176.380 0.10 1 214 27 27 GLN CA C 57.080 0.10 1 215 27 27 GLN CB C 29.000 0.10 1 216 27 27 GLN N N 118.950 0.10 1 217 28 28 GLN H H 8.074 0.01 1 218 28 28 GLN HA H 4.212 0.01 1 219 28 28 GLN HB2 H 1.975 0.01 2 220 28 28 GLN HB3 H 2.071 0.01 2 221 28 28 GLN HG2 H 2.404 0.01 2 222 28 28 GLN HG3 H 2.333 0.01 2 223 28 28 GLN HE21 H 6.823 0.01 1 224 28 28 GLN HE22 H 7.455 0.01 1 225 28 28 GLN C C 175.970 0.10 1 226 28 28 GLN CA C 56.000 0.10 1 227 28 28 GLN CB C 29.190 0.10 1 228 28 28 GLN N N 118.400 0.10 1 229 29 29 MET H H 7.990 0.01 1 230 29 29 MET HA H 4.365 0.01 1 231 29 29 MET HB2 H 2.024 0.01 2 232 29 29 MET HB3 H 1.981 0.01 2 233 29 29 MET HG2 H 2.581 0.01 2 234 29 29 MET HG3 H 2.505 0.01 2 235 29 29 MET HE H 2.030 0.01 1 236 29 29 MET C C 175.860 0.10 1 237 29 29 MET CA C 55.640 0.10 1 238 29 29 MET CB C 32.830 0.10 1 239 29 29 MET CE C 15.110 0.10 1 240 29 29 MET N N 119.900 0.10 1 241 30 30 GLN H H 8.191 0.01 1 242 30 30 GLN HA H 4.524 0.01 1 243 30 30 GLN HB2 H 2.020 0.01 2 244 30 30 GLN HB3 H 1.855 0.01 2 245 30 30 GLN HG2 H 2.317 0.01 1 246 30 30 GLN HG3 H 2.317 0.01 1 247 30 30 GLN HE21 H 6.831 0.01 1 248 30 30 GLN HE22 H 7.497 0.01 1 249 30 30 GLN C C 173.630 0.10 1 250 30 30 GLN CA C 53.740 0.10 1 251 30 30 GLN CB C 28.810 0.10 1 252 30 30 GLN N N 122.030 0.10 1 253 31 31 PRO HA H 4.320 0.01 1 254 31 31 PRO HB2 H 1.706 0.01 2 255 31 31 PRO HB3 H 2.153 0.01 2 256 31 31 PRO HG2 H 1.908 0.01 2 257 31 31 PRO HG3 H 1.861 0.01 2 258 31 31 PRO HD2 H 3.568 0.01 2 259 31 31 PRO HD3 H 3.707 0.01 2 260 31 31 PRO C C 176.390 0.10 1 261 31 31 PRO CA C 62.640 0.10 1 262 31 31 PRO CB C 32.170 0.10 1 263 32 32 LEU H H 8.344 0.01 1 264 32 32 LEU HA H 4.159 0.01 1 265 32 32 LEU HB2 H 1.426 0.01 1 266 32 32 LEU HB3 H 1.512 0.01 1 267 32 32 LEU HG H 1.515 0.01 1 268 32 32 LEU HD1 H 0.828 0.01 2 269 32 32 LEU HD2 H 0.768 0.01 2 270 32 32 LEU C C 176.620 0.10 1 271 32 32 LEU CA C 55.210 0.10 1 272 32 32 LEU CB C 42.250 0.10 1 273 32 32 LEU CD1 C 23.050 0.10 1 274 32 32 LEU CD2 C 21.590 0.10 1 275 32 32 LEU N N 121.700 0.10 1 276 33 33 CYS H H 7.739 0.01 1 277 33 33 CYS HA H 4.402 0.01 1 278 33 33 CYS HB2 H 2.716 0.01 2 279 33 33 CYS HB3 H 2.768 0.01 2 280 33 33 CYS C C 172.270 0.10 1 281 33 33 CYS CA C 56.490 0.10 1 282 33 33 CYS CB C 30.160 0.10 1 283 33 33 CYS N N 115.700 0.10 1 284 34 34 PHE H H 8.823 0.01 1 285 34 34 PHE HA H 4.509 0.01 1 286 34 34 PHE HB2 H 1.277 0.01 1 287 34 34 PHE HB3 H 1.739 0.01 1 288 34 34 PHE HD1 H 6.716 0.01 1 289 34 34 PHE HD2 H 6.716 0.01 1 290 34 34 PHE HE1 H 7.184 0.01 1 291 34 34 PHE HE2 H 7.184 0.01 1 292 34 34 PHE C C 174.280 0.10 1 293 34 34 PHE CA C 56.020 0.10 1 294 34 34 PHE CB C 40.110 0.10 1 295 34 34 PHE N N 118.890 0.10 1 296 35 35 ASN H H 8.512 0.01 1 297 35 35 ASN HA H 5.348 0.01 1 298 35 35 ASN HB2 H 2.467 0.01 2 299 35 35 ASN HB3 H 2.441 0.01 2 300 35 35 ASN HD21 H 6.596 0.01 1 301 35 35 ASN HD22 H 7.242 0.01 1 302 35 35 ASN C C 174.280 0.10 1 303 35 35 ASN CA C 51.520 0.10 1 304 35 35 ASN CB C 40.590 0.10 1 305 35 35 ASN N N 119.050 0.10 1 306 36 36 CYS H H 9.442 0.01 1 307 36 36 CYS HA H 4.914 0.01 1 308 36 36 CYS HB2 H 3.537 0.01 1 309 36 36 CYS HB3 H 3.077 0.01 1 310 36 36 CYS C C 175.550 0.10 1 311 36 36 CYS CA C 57.790 0.10 1 312 36 36 CYS CB C 29.960 0.10 1 313 36 36 CYS N N 127.250 0.10 1 314 37 37 PRO HA H 4.584 0.01 1 315 37 37 PRO HB2 H 2.417 0.01 2 316 37 37 PRO HB3 H 2.074 0.01 2 317 37 37 PRO HG2 H 2.242 0.01 2 318 37 37 PRO HG3 H 1.995 0.01 2 319 37 37 PRO HD2 H 4.257 0.01 2 320 37 37 PRO HD3 H 4.374 0.01 2 321 37 37 PRO C C 176.350 0.10 1 322 37 37 PRO CA C 64.060 0.10 1 323 37 37 PRO CB C 32.160 0.10 1 324 38 38 ILE H H 9.041 0.01 1 325 38 38 ILE HA H 3.933 0.01 1 326 38 38 ILE HB H 0.958 0.01 1 327 38 38 ILE HG12 H 1.172 0.01 2 328 38 38 ILE HG13 H 1.053 0.01 2 329 38 38 ILE HG2 H 0.264 0.01 1 330 38 38 ILE HD1 H 0.628 0.01 1 331 38 38 ILE C C 176.470 0.10 1 332 38 38 ILE CA C 62.440 0.10 1 333 38 38 ILE CB C 38.740 0.10 1 334 38 38 ILE CD1 C 10.370 0.10 1 335 38 38 ILE N N 122.310 0.10 1 336 39 39 CYS H H 8.482 0.01 1 337 39 39 CYS HA H 5.133 0.01 1 338 39 39 CYS HB2 H 2.743 0.01 1 339 39 39 CYS HB3 H 3.466 0.01 1 340 39 39 CYS C C 175.120 0.10 1 341 39 39 CYS CA C 58.130 0.10 1 342 39 39 CYS CB C 32.050 0.10 1 343 39 39 CYS N N 119.500 0.10 1 344 40 40 ASP H H 8.105 0.01 1 345 40 40 ASP HA H 4.682 0.01 1 346 40 40 ASP HB2 H 2.796 0.01 2 347 40 40 ASP HB3 H 2.918 0.01 2 348 40 40 ASP C C 175.240 0.10 1 349 40 40 ASP CA C 56.090 0.10 1 350 40 40 ASP CB C 40.570 0.10 1 351 40 40 ASP N N 119.170 0.10 1 352 41 41 LYS H H 8.155 0.01 1 353 41 41 LYS HA H 4.013 0.01 1 354 41 41 LYS HB2 H 1.274 0.01 2 355 41 41 LYS HB3 H 1.796 0.01 2 356 41 41 LYS HG2 H 0.827 0.01 1 357 41 41 LYS HG3 H 0.827 0.01 1 358 41 41 LYS HD2 H 1.444 0.01 2 359 41 41 LYS HD3 H 1.190 0.01 2 360 41 41 LYS HE2 H 2.612 0.01 2 361 41 41 LYS HE3 H 2.783 0.01 2 362 41 41 LYS C C 174.950 0.10 1 363 41 41 LYS CA C 58.480 0.10 1 364 41 41 LYS CB C 34.130 0.10 1 365 41 41 LYS N N 122.660 0.10 1 366 42 42 ILE H H 7.867 0.01 1 367 42 42 ILE HA H 4.847 0.01 1 368 42 42 ILE HB H 1.496 0.01 1 369 42 42 ILE HG12 H 1.568 0.01 2 370 42 42 ILE HG13 H 0.976 0.01 2 371 42 42 ILE HG2 H 0.731 0.01 1 372 42 42 ILE HD1 H 0.766 0.01 1 373 42 42 ILE C C 175.870 0.10 1 374 42 42 ILE CA C 60.110 0.10 1 375 42 42 ILE CB C 40.110 0.10 1 376 42 42 ILE CD1 C 11.750 0.10 1 377 42 42 ILE N N 123.200 0.10 1 378 43 43 PHE H H 9.090 0.01 1 379 43 43 PHE HA H 4.874 0.01 1 380 43 43 PHE HB2 H 3.110 0.01 1 381 43 43 PHE HB3 H 2.704 0.01 1 382 43 43 PHE HD1 H 7.370 0.01 1 383 43 43 PHE HD2 H 7.370 0.01 1 384 43 43 PHE HE1 H 6.874 0.01 1 385 43 43 PHE HE2 H 6.874 0.01 1 386 43 43 PHE HZ H 6.377 0.01 1 387 43 43 PHE C C 172.410 0.10 1 388 43 43 PHE CA C 54.480 0.10 1 389 43 43 PHE CB C 41.700 0.10 1 390 43 43 PHE N N 124.750 0.10 1 391 44 44 PRO HA H 4.617 0.01 1 392 44 44 PRO HB2 H 1.997 0.01 2 393 44 44 PRO HB3 H 2.389 0.01 2 394 44 44 PRO HG2 H 1.960 0.01 2 395 44 44 PRO HG3 H 1.999 0.01 2 396 44 44 PRO HD2 H 3.844 0.01 2 397 44 44 PRO HD3 H 3.770 0.01 2 398 44 44 PRO C C 177.050 0.10 1 399 44 44 PRO CA C 62.440 0.10 1 400 44 44 PRO CB C 32.950 0.10 1 401 45 45 ALA H H 8.308 0.01 1 402 45 45 ALA HA H 3.789 0.01 1 403 45 45 ALA HB H 1.109 0.01 1 404 45 45 ALA C C 178.270 0.10 1 405 45 45 ALA CA C 54.230 0.10 1 406 45 45 ALA CB C 18.530 0.10 1 407 45 45 ALA N N 121.740 0.10 1 408 46 46 THR H H 7.215 0.01 1 409 46 46 THR HA H 4.241 0.01 1 410 46 46 THR HB H 4.505 0.01 1 411 46 46 THR HG2 H 1.266 0.01 1 412 46 46 THR C C 175.820 0.10 1 413 46 46 THR CA C 62.200 0.10 1 414 46 46 THR CB C 68.450 0.10 1 415 46 46 THR N N 103.500 0.10 1 416 47 47 GLU H H 7.920 0.01 1 417 47 47 GLU HA H 4.929 0.01 1 418 47 47 GLU HB2 H 2.604 0.01 2 419 47 47 GLU HB3 H 1.958 0.01 2 420 47 47 GLU HG2 H 2.169 0.01 2 421 47 47 GLU HG3 H 2.301 0.01 2 422 47 47 GLU C C 175.640 0.10 1 423 47 47 GLU CA C 54.620 0.10 1 424 47 47 GLU CB C 28.600 0.10 1 425 47 47 GLU N N 122.600 0.10 1 426 48 48 LYS H H 7.656 0.01 1 427 48 48 LYS HA H 3.448 0.01 1 428 48 48 LYS HB2 H 1.919 0.01 2 429 48 48 LYS HB3 H 1.758 0.01 2 430 48 48 LYS HG2 H 0.978 0.01 2 431 48 48 LYS HG3 H 1.242 0.01 2 432 48 48 LYS HD2 H 1.674 0.01 2 433 48 48 LYS HD3 H 1.580 0.01 2 434 48 48 LYS HE2 H 2.899 0.01 1 435 48 48 LYS HE3 H 2.899 0.01 1 436 48 48 LYS C C 177.260 0.10 1 437 48 48 LYS CA C 60.550 0.10 1 438 48 48 LYS CB C 33.190 0.10 1 439 48 48 LYS N N 120.900 0.10 1 440 49 49 GLN H H 8.534 0.01 1 441 49 49 GLN HA H 3.929 0.01 1 442 49 49 GLN HB2 H 2.052 0.01 2 443 49 49 GLN HB3 H 1.987 0.01 2 444 49 49 GLN HG2 H 2.321 0.01 1 445 49 49 GLN HG3 H 2.321 0.01 1 446 49 49 GLN HE21 H 6.911 0.01 1 447 49 49 GLN HE22 H 7.697 0.01 1 448 49 49 GLN C C 177.920 0.10 1 449 49 49 GLN CA C 58.920 0.10 1 450 49 49 GLN CB C 28.130 0.10 1 451 49 49 GLN N N 116.670 0.10 1 452 49 49 GLN NE2 N 115.060 0.10 1 453 50 50 ILE H H 7.333 0.01 1 454 50 50 ILE HA H 3.770 0.01 1 455 50 50 ILE HB H 1.954 0.01 1 456 50 50 ILE HG12 H 1.255 0.01 2 457 50 50 ILE HG13 H 1.643 0.01 2 458 50 50 ILE HG2 H 1.082 0.01 1 459 50 50 ILE HD1 H 0.908 0.01 1 460 50 50 ILE C C 179.050 0.10 1 461 50 50 ILE CA C 64.260 0.10 1 462 50 50 ILE CB C 37.780 0.10 1 463 50 50 ILE CD1 C 10.790 0.10 1 464 50 50 ILE N N 119.360 0.10 1 465 51 51 PHE H H 8.072 0.01 1 466 51 51 PHE HA H 2.976 0.01 1 467 51 51 PHE HB2 H 2.776 0.01 1 468 51 51 PHE HB3 H 2.414 0.01 1 469 51 51 PHE HD1 H 6.566 0.01 1 470 51 51 PHE HD2 H 6.566 0.01 1 471 51 51 PHE HE1 H 6.989 0.01 1 472 51 51 PHE HE2 H 6.989 0.01 1 473 51 51 PHE HZ H 7.259 0.01 1 474 51 51 PHE C C 175.810 0.10 1 475 51 51 PHE CA C 59.750 0.10 1 476 51 51 PHE CB C 37.760 0.10 1 477 51 51 PHE N N 122.160 0.10 1 478 52 52 GLU H H 8.338 0.01 1 479 52 52 GLU HA H 3.250 0.01 1 480 52 52 GLU HB2 H 1.793 0.01 2 481 52 52 GLU HB3 H 1.919 0.01 2 482 52 52 GLU HG2 H 2.412 0.01 2 483 52 52 GLU HG3 H 2.010 0.01 2 484 52 52 GLU C C 179.910 0.10 1 485 52 52 GLU CA C 59.800 0.10 1 486 52 52 GLU CB C 28.720 0.10 1 487 52 52 GLU N N 119.090 0.10 1 488 53 53 ASP H H 8.160 0.01 1 489 53 53 ASP HA H 4.375 0.01 1 490 53 53 ASP HB2 H 2.593 0.01 2 491 53 53 ASP HB3 H 2.671 0.01 2 492 53 53 ASP C C 177.690 0.10 1 493 53 53 ASP CA C 57.250 0.10 1 494 53 53 ASP CB C 40.470 0.10 1 495 53 53 ASP N N 119.870 0.10 1 496 54 54 HIS H H 8.072 0.01 1 497 54 54 HIS HA H 3.998 0.01 1 498 54 54 HIS HB2 H 3.430 0.01 2 499 54 54 HIS HB3 H 3.070 0.01 2 500 54 54 HIS HD2 H 7.027 0.01 1 501 54 54 HIS HE1 H 7.939 0.01 1 502 54 54 HIS C C 177.460 0.10 1 503 54 54 HIS CA C 60.150 0.10 1 504 54 54 HIS CB C 27.550 0.10 1 505 54 54 HIS N N 120.490 0.10 1 506 55 55 VAL H H 8.198 0.01 1 507 55 55 VAL HA H 3.447 0.01 1 508 55 55 VAL HB H 1.737 0.01 1 509 55 55 VAL HG1 H 0.832 0.01 2 510 55 55 VAL HG2 H 0.770 0.01 2 511 55 55 VAL C C 179.640 0.10 1 512 55 55 VAL CA C 67.250 0.10 1 513 55 55 VAL CB C 31.860 0.10 1 514 55 55 VAL CG1 C 19.590 0.10 1 515 55 55 VAL CG2 C 21.600 0.10 1 516 55 55 VAL N N 119.000 0.10 1 517 56 56 PHE H H 7.979 0.01 1 518 56 56 PHE HA H 4.197 0.01 1 519 56 56 PHE HB2 H 3.193 0.01 1 520 56 56 PHE HB3 H 3.193 0.01 1 521 56 56 PHE HD1 H 7.225 0.01 1 522 56 56 PHE HD2 H 7.225 0.01 1 523 56 56 PHE HE1 H 7.250 0.01 1 524 56 56 PHE HE2 H 7.250 0.01 1 525 56 56 PHE HZ H 7.198 0.01 1 526 56 56 PHE C C 178.400 0.10 1 527 56 56 PHE CA C 60.890 0.10 1 528 56 56 PHE CB C 38.800 0.10 1 529 56 56 PHE N N 120.700 0.10 1 530 57 57 CYS H H 8.050 0.01 1 531 57 57 CYS HA H 3.948 0.01 1 532 57 57 CYS HB2 H 2.739 0.01 1 533 57 57 CYS HB3 H 2.835 0.01 1 534 57 57 CYS C C 176.270 0.10 1 535 57 57 CYS CA C 62.600 0.10 1 536 57 57 CYS CB C 26.500 0.10 1 537 57 57 CYS N N 116.780 0.10 1 538 58 58 HIS H H 7.263 0.01 1 539 58 58 HIS HA H 4.397 0.01 1 540 58 58 HIS HB2 H 3.112 0.01 1 541 58 58 HIS HB3 H 3.226 0.01 1 542 58 58 HIS HD2 H 6.650 0.01 1 543 58 58 HIS HE1 H 7.996 0.01 1 544 58 58 HIS C C 175.540 0.10 1 545 58 58 HIS CA C 58.270 0.10 1 546 58 58 HIS CB C 28.760 0.10 1 547 58 58 HIS N N 116.780 0.10 1 548 59 59 SER H H 7.934 0.01 1 549 59 59 SER HA H 4.361 0.01 1 550 59 59 SER HB2 H 3.801 0.01 1 551 59 59 SER HB3 H 3.801 0.01 1 552 59 59 SER C C 173.170 0.10 1 553 59 59 SER CA C 58.680 0.10 1 554 59 59 SER CB C 63.880 0.10 1 555 59 59 SER N N 114.380 0.10 1 556 60 60 LEU H H 7.146 0.01 1 557 60 60 LEU HA H 4.028 0.01 1 558 60 60 LEU HB2 H 1.450 0.01 2 559 60 60 LEU HB3 H 1.559 0.01 2 560 60 60 LEU HG H 1.381 0.01 1 561 60 60 LEU HD1 H 0.844 0.01 2 562 60 60 LEU HD2 H 0.702 0.01 2 563 60 60 LEU C C 169.440 0.10 1 564 60 60 LEU CA C 56.490 0.10 1 565 60 60 LEU CB C 42.860 0.10 1 566 60 60 LEU CD1 C 23.770 0.10 1 567 60 60 LEU CD2 C 20.950 0.10 1 568 60 60 LEU N N 128.350 0.10 1 stop_ save_