data_25735 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The selective autophagy receptor TAX1BP1 is required for autophagy-dependent capture of cytosolic Salmonella typhimurium ; _BMRB_accession_number 25735 _BMRB_flat_file_name bmr25735.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 Tumbarello D A. . 2 Manna P T. . 3 Allen Mark D. . 4 Bycroft M . . 5 Kendrick-jones J . . 6 Buss F . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 402 "13C chemical shifts" 179 "15N chemical shifts" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-21 update BMRB 'update entry citation' 2015-09-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25374 'TBK1 recruitment to cytosol-invading Salmonella induces anti-bacterial autophagy' stop_ _Original_release_date 2015-09-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Autophagy Receptor TAX1BP1 and the Molecular Motor Myosin VI Are Required for Clearance of Salmonella Typhimurium by Autophagy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26451915 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tumbarello David A. . 2 Manna Paul T. . 3 Allen Mark . . 4 Bycroft Mark . . 5 Arden Susan D. . 6 Kendrick-Jones John . . 7 Buss Folma . . stop_ _Journal_abbreviation 'PLoS Pathog.' _Journal_name_full 'PLoS pathogens' _Journal_volume 11 _Journal_issue 10 _Journal_ISSN 1553-7374 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1005174 _Page_last e1005174 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'The selective autophagy receptor TAX1BP1 is required for autophagy-dependent capture of cytosolic Salmonella typhimurium' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TAXBP1 $TAXBP1 'ZINC ION, 1' $entity_ZN 'ZINC ION, 2' $entity_ZN stop_ _System_molecular_weight 7810.1963 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TAXBP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAXBP1 _Molecular_mass 7679.4363 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GSSFDVHKKCPLCELMFPPN YDQSKFEEHVESHWKVCPMC SEQFPPDYDQQVFERHVQTH FDQN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 SER 4 4 PHE 5 5 ASP 6 6 VAL 7 7 HIS 8 8 LYS 9 9 LYS 10 10 CYS 11 11 PRO 12 12 LEU 13 13 CYS 14 14 GLU 15 15 LEU 16 16 MET 17 17 PHE 18 18 PRO 19 19 PRO 20 20 ASN 21 21 TYR 22 22 ASP 23 23 GLN 24 24 SER 25 25 LYS 26 26 PHE 27 27 GLU 28 28 GLU 29 29 HIS 30 30 VAL 31 31 GLU 32 32 SER 33 33 HIS 34 34 TRP 35 35 LYS 36 36 VAL 37 37 CYS 38 38 PRO 39 39 MET 40 40 CYS 41 41 SER 42 42 GLU 43 43 GLN 44 44 PHE 45 45 PRO 46 46 PRO 47 47 ASP 48 48 TYR 49 49 ASP 50 50 GLN 51 51 GLN 52 52 VAL 53 53 PHE 54 54 GLU 55 55 ARG 56 56 HIS 57 57 VAL 58 58 GLN 59 59 THR 60 60 HIS 61 61 PHE 62 62 ASP 63 63 GLN 64 64 ASN 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 TAXB1_HUMAN Q86VP1 . . . . . 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 $TAXBP1 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 $TAXBP1 'recombinant technology' 'ESCHERICHIA COLI BL21(DE3)' . . C41 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 $TAXBP1 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 internal indirect . . . 1 DSS H 1 'methyl protons' ppm 0.0 internal 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/5aas/ebi/taxbp1.nmr_2.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 TAXBP1 _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 PHE H H 8.165 0.01 1 2 4 4 PHE HA H 4.602 0.01 1 3 4 4 PHE HB2 H 2.896 0.01 2 4 4 4 PHE HB3 H 3.153 0.01 2 5 4 4 PHE HD1 H 7.170 0.01 1 6 4 4 PHE HD2 H 7.170 0.01 1 7 4 4 PHE HE1 H 7.273 0.01 1 8 4 4 PHE HE2 H 7.273 0.01 1 9 4 4 PHE HZ H 7.215 0.01 1 10 4 4 PHE C C 175.340 0.10 1 11 4 4 PHE CA C 57.330 0.10 1 12 4 4 PHE CB C 39.170 0.10 1 13 5 5 ASP H H 8.159 0.01 1 14 5 5 ASP HA H 4.566 0.01 1 15 5 5 ASP HB2 H 2.547 0.01 1 16 5 5 ASP HB3 H 2.547 0.01 1 17 5 5 ASP C C 175.620 0.10 1 18 5 5 ASP CA C 54.250 0.10 1 19 5 5 ASP CB C 41.030 0.10 1 20 5 5 ASP N N 121.250 0.10 1 21 6 6 VAL H H 7.890 0.01 1 22 6 6 VAL HA H 4.186 0.01 1 23 6 6 VAL HB H 2.069 0.01 1 24 6 6 VAL HG1 H 0.856 0.01 1 25 6 6 VAL HG2 H 0.828 0.01 1 26 6 6 VAL C C 175.590 0.10 1 27 6 6 VAL CA C 61.620 0.10 1 28 6 6 VAL CB C 33.050 0.10 1 29 6 6 VAL N N 117.940 0.10 1 30 7 7 HIS H H 8.231 0.01 1 31 7 7 HIS HA H 4.397 0.01 1 32 7 7 HIS HB2 H 3.016 0.01 1 33 7 7 HIS HB3 H 2.890 0.01 1 34 7 7 HIS HD2 H 6.781 0.01 1 35 7 7 HIS HE1 H 7.688 0.01 1 36 7 7 HIS C C 174.890 0.10 1 37 7 7 HIS CA C 56.720 0.10 1 38 7 7 HIS CB C 31.360 0.10 1 39 7 7 HIS N N 122.350 0.10 1 40 8 8 LYS H H 8.546 0.01 1 41 8 8 LYS HA H 4.318 0.01 1 42 8 8 LYS HB2 H 1.363 0.01 1 43 8 8 LYS HB3 H 1.211 0.01 1 44 8 8 LYS HG2 H 0.947 0.01 2 45 8 8 LYS HG3 H 1.124 0.01 2 46 8 8 LYS HD2 H 1.056 0.01 2 47 8 8 LYS HD3 H 1.188 0.01 2 48 8 8 LYS HE2 H 2.446 0.01 2 49 8 8 LYS HE3 H 2.555 0.01 2 50 8 8 LYS C C 174.340 0.10 1 51 8 8 LYS CA C 55.460 0.10 1 52 8 8 LYS CB C 34.070 0.10 1 53 8 8 LYS N N 122.430 0.10 1 54 9 9 LYS H H 8.443 0.01 1 55 9 9 LYS HA H 5.133 0.01 1 56 9 9 LYS HB2 H 1.695 0.01 2 57 9 9 LYS HB3 H 1.575 0.01 2 58 9 9 LYS HG2 H 1.273 0.01 2 59 9 9 LYS HG3 H 1.577 0.01 2 60 9 9 LYS HD2 H 1.699 0.01 2 61 9 9 LYS HD3 H 1.527 0.01 2 62 9 9 LYS HE2 H 2.929 0.01 1 63 9 9 LYS HE3 H 2.929 0.01 1 64 9 9 LYS C C 176.460 0.10 1 65 9 9 LYS CA C 54.330 0.10 1 66 9 9 LYS CB C 35.030 0.10 1 67 9 9 LYS N N 125.340 0.10 1 68 10 10 CYS H H 8.982 0.01 1 69 10 10 CYS HA H 4.797 0.01 1 70 10 10 CYS HB2 H 3.416 0.01 1 71 10 10 CYS HB3 H 2.966 0.01 1 72 10 10 CYS C C 174.950 0.10 1 73 10 10 CYS CA C 58.000 0.10 1 74 10 10 CYS CB C 30.860 0.10 1 75 10 10 CYS N N 129.830 0.10 1 76 11 11 PRO HA H 4.551 0.01 1 77 11 11 PRO HB2 H 2.438 0.01 2 78 11 11 PRO HB3 H 2.025 0.01 2 79 11 11 PRO HG2 H 2.246 0.01 2 80 11 11 PRO HG3 H 2.029 0.01 2 81 11 11 PRO HD2 H 4.085 0.01 2 82 11 11 PRO HD3 H 4.439 0.01 2 83 11 11 PRO C C 177.240 0.10 1 84 11 11 PRO CA C 64.110 0.10 1 85 11 11 PRO CB C 32.100 0.10 1 86 12 12 LEU H H 9.370 0.01 1 87 12 12 LEU HA H 4.377 0.01 1 88 12 12 LEU HB2 H 0.861 0.01 1 89 12 12 LEU HB3 H 0.924 0.01 1 90 12 12 LEU HG H 1.362 0.01 1 91 12 12 LEU HD1 H 0.741 0.01 2 92 12 12 LEU HD2 H 0.710 0.01 2 93 12 12 LEU C C 176.350 0.10 1 94 12 12 LEU CA C 54.730 0.10 1 95 12 12 LEU CB C 43.160 0.10 1 96 12 12 LEU N N 121.840 0.10 1 97 13 13 CYS H H 7.828 0.01 1 98 13 13 CYS HA H 4.919 0.01 1 99 13 13 CYS HB2 H 2.839 0.01 1 100 13 13 CYS HB3 H 3.316 0.01 1 101 13 13 CYS C C 173.560 0.10 1 102 13 13 CYS CA C 58.410 0.10 1 103 13 13 CYS CB C 30.630 0.10 1 104 13 13 CYS N N 119.590 0.10 1 105 14 14 GLU H H 8.140 0.01 1 106 14 14 GLU HA H 4.153 0.01 1 107 14 14 GLU HB2 H 2.111 0.01 1 108 14 14 GLU HB3 H 2.111 0.01 1 109 14 14 GLU HG2 H 2.204 0.01 1 110 14 14 GLU HG3 H 2.204 0.01 1 111 14 14 GLU C C 175.900 0.10 1 112 14 14 GLU CA C 58.180 0.10 1 113 14 14 GLU CB C 29.050 0.10 1 114 14 14 GLU N N 114.200 0.10 1 115 15 15 LEU H H 8.437 0.01 1 116 15 15 LEU HA H 3.834 0.01 1 117 15 15 LEU HB2 H 0.952 0.01 1 118 15 15 LEU HB3 H 1.379 0.01 1 119 15 15 LEU HG H 1.040 0.01 1 120 15 15 LEU HD1 H 0.544 0.01 2 121 15 15 LEU HD2 H 0.236 0.01 2 122 15 15 LEU C C 174.750 0.10 1 123 15 15 LEU CA C 56.890 0.10 1 124 15 15 LEU CB C 42.830 0.10 1 125 15 15 LEU N N 124.460 0.10 1 126 16 16 MET H H 7.709 0.01 1 127 16 16 MET HA H 4.992 0.01 1 128 16 16 MET HB2 H 1.740 0.01 1 129 16 16 MET HB3 H 1.740 0.01 1 130 16 16 MET HG2 H 2.445 0.01 2 131 16 16 MET HG3 H 2.335 0.01 2 132 16 16 MET HE H 1.819 0.01 1 133 16 16 MET C C 175.530 0.10 1 134 16 16 MET CA C 53.280 0.10 1 135 16 16 MET CB C 34.590 0.10 1 136 16 16 MET N N 120.570 0.10 1 137 17 17 PHE H H 9.036 0.01 1 138 17 17 PHE HA H 4.511 0.01 1 139 17 17 PHE HB2 H 2.416 0.01 1 140 17 17 PHE HB3 H 2.551 0.01 1 141 17 17 PHE HD1 H 6.569 0.01 1 142 17 17 PHE HD2 H 6.569 0.01 1 143 17 17 PHE HE1 H 6.807 0.01 1 144 17 17 PHE HE2 H 6.807 0.01 1 145 17 17 PHE HZ H 6.426 0.01 1 146 17 17 PHE C C 172.660 0.10 1 147 17 17 PHE CA C 55.440 0.10 1 148 17 17 PHE CB C 39.680 0.10 1 149 17 17 PHE N N 122.580 0.10 1 150 18 18 PRO HA H 4.385 0.01 1 151 18 18 PRO HB2 H 1.999 0.01 2 152 18 18 PRO HB3 H 2.316 0.01 2 153 18 18 PRO HG2 H 2.093 0.01 2 154 18 18 PRO HG3 H 2.126 0.01 2 155 18 18 PRO HD2 H 3.723 0.01 2 156 18 18 PRO HD3 H 3.511 0.01 2 157 19 19 PRO HA H 4.172 0.01 1 158 19 19 PRO HB2 H 2.104 0.01 2 159 19 19 PRO HB3 H 1.765 0.01 2 160 19 19 PRO HG2 H 1.637 0.01 2 161 19 19 PRO HG3 H 1.896 0.01 2 162 19 19 PRO HD2 H 3.446 0.01 2 163 19 19 PRO HD3 H 3.071 0.01 2 164 19 19 PRO C C 176.900 0.10 1 165 19 19 PRO CA C 63.950 0.10 1 166 19 19 PRO CB C 31.680 0.10 1 167 20 20 ASN H H 8.352 0.01 1 168 20 20 ASN HA H 4.509 0.01 1 169 20 20 ASN HB2 H 2.798 0.01 2 170 20 20 ASN HB3 H 2.926 0.01 2 171 20 20 ASN HD21 H 6.868 0.01 1 172 20 20 ASN HD22 H 7.576 0.01 1 173 20 20 ASN C C 174.650 0.10 1 174 20 20 ASN CA C 52.790 0.10 1 175 20 20 ASN CB C 37.030 0.10 1 176 20 20 ASN N N 113.630 0.10 1 177 20 20 ASN ND2 N 112.830 0.10 1 178 21 21 TYR H H 7.683 0.01 1 179 21 21 TYR HA H 4.160 0.01 1 180 21 21 TYR HB2 H 2.700 0.01 1 181 21 21 TYR HB3 H 3.255 0.01 1 182 21 21 TYR HD1 H 6.990 0.01 1 183 21 21 TYR HD2 H 6.990 0.01 1 184 21 21 TYR HE1 H 6.544 0.01 1 185 21 21 TYR HE2 H 6.544 0.01 1 186 21 21 TYR C C 174.850 0.10 1 187 21 21 TYR CA C 58.940 0.10 1 188 21 21 TYR CB C 39.290 0.10 1 189 21 21 TYR N N 121.560 0.10 1 190 22 22 ASP H H 7.816 0.01 1 191 22 22 ASP HA H 4.226 0.01 1 192 22 22 ASP HB2 H 2.283 0.01 2 193 22 22 ASP HB3 H 2.429 0.01 2 194 22 22 ASP C C 176.420 0.10 1 195 22 22 ASP CA C 54.850 0.10 1 196 22 22 ASP CB C 42.170 0.10 1 197 22 22 ASP N N 126.060 0.10 1 198 23 23 GLN H H 8.893 0.01 1 199 23 23 GLN HA H 3.952 0.01 1 200 23 23 GLN HB2 H 1.959 0.01 2 201 23 23 GLN HB3 H 2.197 0.01 2 202 23 23 GLN HG2 H 2.426 0.01 1 203 23 23 GLN HG3 H 2.426 0.01 1 204 23 23 GLN HE21 H 6.765 0.01 1 205 23 23 GLN HE22 H 8.110 0.01 1 206 23 23 GLN C C 177.910 0.10 1 207 23 23 GLN CA C 58.750 0.10 1 208 23 23 GLN CB C 27.740 0.10 1 209 23 23 GLN N N 128.010 0.10 1 210 23 23 GLN NE2 N 112.330 0.10 1 211 24 24 SER H H 8.439 0.01 1 212 24 24 SER HA H 4.277 0.01 1 213 24 24 SER HB2 H 3.926 0.01 1 214 24 24 SER HB3 H 3.926 0.01 1 215 24 24 SER C C 177.380 0.10 1 216 24 24 SER CA C 61.810 0.10 1 217 24 24 SER CB C 61.880 0.10 1 218 24 24 SER N N 115.380 0.10 1 219 25 25 LYS H H 7.760 0.01 1 220 25 25 LYS HA H 4.162 0.01 1 221 25 25 LYS HB2 H 1.893 0.01 2 222 25 25 LYS HB3 H 1.791 0.01 2 223 25 25 LYS HG2 H 1.463 0.01 2 224 25 25 LYS HG3 H 1.390 0.01 2 225 25 25 LYS HD2 H 1.599 0.01 2 226 25 25 LYS HD3 H 1.509 0.01 2 227 25 25 LYS HE2 H 2.890 0.01 2 228 25 25 LYS HE3 H 2.941 0.01 2 229 25 25 LYS C C 180.020 0.10 1 230 25 25 LYS CA C 58.300 0.10 1 231 25 25 LYS CB C 31.500 0.10 1 232 25 25 LYS N N 123.090 0.10 1 233 26 26 PHE H H 8.404 0.01 1 234 26 26 PHE HA H 3.819 0.01 1 235 26 26 PHE HB2 H 3.243 0.01 1 236 26 26 PHE HB3 H 2.743 0.01 1 237 26 26 PHE HD1 H 6.444 0.01 1 238 26 26 PHE HD2 H 6.444 0.01 1 239 26 26 PHE HE1 H 7.089 0.01 1 240 26 26 PHE HE2 H 7.089 0.01 1 241 26 26 PHE HZ H 7.243 0.01 1 242 26 26 PHE C C 176.440 0.10 1 243 26 26 PHE CA C 61.540 0.10 1 244 26 26 PHE CB C 38.980 0.10 1 245 26 26 PHE N N 123.840 0.10 1 246 27 27 GLU H H 8.506 0.01 1 247 27 27 GLU HA H 3.696 0.01 1 248 27 27 GLU HB2 H 2.028 0.01 2 249 27 27 GLU HB3 H 2.113 0.01 2 250 27 27 GLU HG2 H 2.377 0.01 2 251 27 27 GLU HG3 H 2.699 0.01 2 252 27 27 GLU C C 178.910 0.10 1 253 27 27 GLU CA C 59.640 0.10 1 254 27 27 GLU CB C 28.700 0.10 1 255 27 27 GLU N N 118.760 0.10 1 256 28 28 GLU H H 7.972 0.01 1 257 28 28 GLU HA H 3.929 0.01 1 258 28 28 GLU HB2 H 2.057 0.01 2 259 28 28 GLU HB3 H 2.139 0.01 2 260 28 28 GLU HG2 H 2.397 0.01 1 261 28 28 GLU HG3 H 2.397 0.01 1 262 28 28 GLU C C 179.210 0.10 1 263 28 28 GLU CA C 59.080 0.10 1 264 28 28 GLU CB C 29.740 0.10 1 265 28 28 GLU N N 118.860 0.10 1 266 29 29 HIS H H 7.779 0.01 1 267 29 29 HIS HA H 4.128 0.01 1 268 29 29 HIS HB2 H 3.454 0.01 1 269 29 29 HIS HB3 H 3.315 0.01 1 270 29 29 HIS HD2 H 7.077 0.01 1 271 29 29 HIS HE1 H 7.782 0.01 1 272 29 29 HIS C C 178.410 0.10 1 273 29 29 HIS CA C 60.150 0.10 1 274 29 29 HIS CB C 26.870 0.10 1 275 29 29 HIS N N 118.190 0.10 1 276 30 30 VAL H H 8.172 0.01 1 277 30 30 VAL HA H 3.373 0.01 1 278 30 30 VAL HB H 1.966 0.01 1 279 30 30 VAL HG1 H 0.964 0.01 2 280 30 30 VAL HG2 H 0.784 0.01 2 281 30 30 VAL C C 178.320 0.10 1 282 30 30 VAL CA C 67.660 0.10 1 283 30 30 VAL CB C 31.520 0.10 1 284 30 30 VAL N N 122.350 0.10 1 285 31 31 GLU H H 7.966 0.01 1 286 31 31 GLU HA H 3.788 0.01 1 287 31 31 GLU HB2 H 1.896 0.01 1 288 31 31 GLU HB3 H 1.896 0.01 1 289 31 31 GLU HG2 H 2.243 0.01 2 290 31 31 GLU HG3 H 2.040 0.01 2 291 31 31 GLU C C 178.040 0.10 1 292 31 31 GLU CA C 58.070 0.10 1 293 31 31 GLU CB C 29.330 0.10 1 294 31 31 GLU N N 116.060 0.10 1 295 32 32 SER H H 7.560 0.01 1 296 32 32 SER HA H 4.208 0.01 1 297 32 32 SER HB2 H 3.854 0.01 2 298 32 32 SER HB3 H 3.822 0.01 2 299 32 32 SER HG H 5.812 0.01 1 300 32 32 SER C C 174.750 0.10 1 301 32 32 SER CA C 60.340 0.10 1 302 32 32 SER CB C 62.690 0.10 1 303 32 32 SER N N 115.480 0.10 1 304 33 33 HIS H H 7.254 0.01 1 305 33 33 HIS HA H 4.399 0.01 1 306 33 33 HIS HB2 H 2.951 0.01 1 307 33 33 HIS HB3 H 3.044 0.01 1 308 33 33 HIS HD2 H 6.731 0.01 1 309 33 33 HIS HE1 H 7.883 0.01 1 310 33 33 HIS C C 175.440 0.10 1 311 33 33 HIS CA C 56.980 0.10 1 312 33 33 HIS CB C 29.050 0.10 1 313 33 33 HIS N N 118.660 0.10 1 314 34 34 TRP H H 7.960 0.01 1 315 34 34 TRP HA H 4.305 0.01 1 316 34 34 TRP HB2 H 3.124 0.01 2 317 34 34 TRP HB3 H 3.104 0.01 2 318 34 34 TRP HD1 H 7.254 0.01 1 319 34 34 TRP HE1 H 10.045 0.01 1 320 34 34 TRP HE3 H 7.337 0.01 1 321 34 34 TRP HZ2 H 7.410 0.01 1 322 34 34 TRP HZ3 H 6.901 0.01 1 323 34 34 TRP HH2 H 7.133 0.01 1 324 34 34 TRP C C 175.600 0.10 1 325 34 34 TRP CA C 58.320 0.10 1 326 34 34 TRP CB C 29.070 0.10 1 327 34 34 TRP N N 121.160 0.10 1 328 34 34 TRP NE1 N 128.830 0.10 1 329 35 35 LYS H H 8.603 0.01 1 330 35 35 LYS HA H 4.322 0.01 1 331 35 35 LYS HB2 H 0.831 0.01 1 332 35 35 LYS HB3 H 1.267 0.01 1 333 35 35 LYS HG2 H 0.864 0.01 1 334 35 35 LYS HG3 H 0.864 0.01 1 335 35 35 LYS HD2 H 1.077 0.01 2 336 35 35 LYS HD3 H 1.160 0.01 2 337 35 35 LYS HE2 H 2.651 0.01 1 338 35 35 LYS HE3 H 2.651 0.01 1 339 35 35 LYS C C 175.210 0.10 1 340 35 35 LYS CA C 55.340 0.10 1 341 35 35 LYS CB C 33.220 0.10 1 342 35 35 LYS N N 123.010 0.10 1 343 36 36 VAL H H 8.337 0.01 1 344 36 36 VAL HA H 4.897 0.01 1 345 36 36 VAL HB H 1.910 0.01 1 346 36 36 VAL HG1 H 0.833 0.01 2 347 36 36 VAL HG2 H 0.862 0.01 2 348 36 36 VAL C C 176.300 0.10 1 349 36 36 VAL CA C 60.230 0.10 1 350 36 36 VAL CB C 34.350 0.10 1 351 36 36 VAL N N 122.510 0.10 1 352 37 37 CYS H H 9.159 0.01 1 353 37 37 CYS HA H 4.876 0.01 1 354 37 37 CYS HB2 H 3.471 0.01 1 355 37 37 CYS HB3 H 3.026 0.01 1 356 37 37 CYS C C 175.460 0.10 1 357 37 37 CYS CA C 57.500 0.10 1 358 37 37 CYS CB C 30.530 0.10 1 359 37 37 CYS N N 130.400 0.10 1 360 38 38 PRO HA H 4.567 0.01 1 361 38 38 PRO HB2 H 2.443 0.01 2 362 38 38 PRO HB3 H 2.082 0.01 2 363 38 38 PRO HG2 H 2.004 0.01 2 364 38 38 PRO HG3 H 2.279 0.01 2 365 38 38 PRO HD2 H 4.226 0.01 2 366 38 38 PRO HD3 H 4.386 0.01 2 367 38 38 PRO C C 176.930 0.10 1 368 38 38 PRO CA C 64.100 0.10 1 369 38 38 PRO CB C 32.190 0.10 1 370 39 39 MET H H 9.063 0.01 1 371 39 39 MET HA H 4.514 0.01 1 372 39 39 MET HB2 H 1.361 0.01 2 373 39 39 MET HB3 H 1.036 0.01 2 374 39 39 MET HG2 H 2.189 0.01 2 375 39 39 MET HG3 H 2.263 0.01 2 376 39 39 MET HE H 1.852 0.01 1 377 39 39 MET C C 176.370 0.10 1 378 39 39 MET CA C 55.690 0.10 1 379 39 39 MET CB C 32.250 0.10 1 380 39 39 MET N N 119.160 0.10 1 381 40 40 CYS H H 8.064 0.01 1 382 40 40 CYS HA H 4.996 0.01 1 383 40 40 CYS HB2 H 2.661 0.01 1 384 40 40 CYS HB3 H 3.409 0.01 1 385 40 40 CYS C C 175.190 0.10 1 386 40 40 CYS CA C 58.420 0.10 1 387 40 40 CYS CB C 31.490 0.10 1 388 40 40 CYS N N 118.430 0.10 1 389 41 41 SER H H 7.900 0.01 1 390 41 41 SER HA H 4.277 0.01 1 391 41 41 SER HB2 H 3.954 0.01 2 392 41 41 SER HB3 H 4.111 0.01 2 393 41 41 SER C C 173.100 0.10 1 394 41 41 SER CA C 60.110 0.10 1 395 41 41 SER CB C 62.040 0.10 1 396 41 41 SER N N 113.400 0.10 1 397 42 42 GLU H H 8.488 0.01 1 398 42 42 GLU HA H 3.883 0.01 1 399 42 42 GLU HB2 H 1.968 0.01 2 400 42 42 GLU HB3 H 1.326 0.01 2 401 42 42 GLU HG2 H 1.782 0.01 2 402 42 42 GLU HG3 H 1.526 0.01 2 403 42 42 GLU C C 174.310 0.10 1 404 42 42 GLU CA C 58.340 0.10 1 405 42 42 GLU CB C 29.680 0.10 1 406 42 42 GLU N N 125.080 0.10 1 407 43 43 GLN H H 8.024 0.01 1 408 43 43 GLN HA H 5.020 0.01 1 409 43 43 GLN HB2 H 1.747 0.01 2 410 43 43 GLN HB3 H 1.874 0.01 2 411 43 43 GLN HG2 H 2.292 0.01 2 412 43 43 GLN HG3 H 2.091 0.01 2 413 43 43 GLN HE21 H 6.436 0.01 1 414 43 43 GLN HE22 H 7.076 0.01 1 415 43 43 GLN C C 175.180 0.10 1 416 43 43 GLN CA C 54.260 0.10 1 417 43 43 GLN CB C 31.230 0.10 1 418 43 43 GLN N N 121.870 0.10 1 419 43 43 GLN NE2 N 110.980 0.10 1 420 44 44 PHE H H 9.312 0.01 1 421 44 44 PHE HA H 4.659 0.01 1 422 44 44 PHE HB2 H 2.355 0.01 1 423 44 44 PHE HB3 H 2.425 0.01 1 424 44 44 PHE HD1 H 6.671 0.01 1 425 44 44 PHE HD2 H 6.671 0.01 1 426 44 44 PHE HE1 H 6.774 0.01 1 427 44 44 PHE HE2 H 6.774 0.01 1 428 44 44 PHE HZ H 6.132 0.01 1 429 44 44 PHE C C 172.070 0.10 1 430 44 44 PHE CA C 54.940 0.10 1 431 44 44 PHE CB C 39.670 0.10 1 432 44 44 PHE N N 122.850 0.10 1 433 45 45 PRO HA H 3.523 0.01 1 434 45 45 PRO HB2 H 1.795 0.01 2 435 45 45 PRO HB3 H 1.889 0.01 2 436 45 45 PRO HG2 H 1.920 0.01 2 437 45 45 PRO HG3 H 1.930 0.01 2 438 45 45 PRO HD2 H 3.649 0.01 2 439 45 45 PRO HD3 H 3.458 0.01 2 440 45 45 PRO CA C 61.140 0.10 1 441 45 45 PRO CD C 48.390 0.10 1 442 46 46 PRO HA H 4.137 0.01 1 443 46 46 PRO HB2 H 2.094 0.01 2 444 46 46 PRO HB3 H 1.712 0.01 2 445 46 46 PRO HG2 H 1.711 0.01 2 446 46 46 PRO HG3 H 1.410 0.01 2 447 46 46 PRO HD2 H 3.135 0.01 2 448 46 46 PRO HD3 H 2.397 0.01 2 449 46 46 PRO C C 176.590 0.10 1 450 46 46 PRO CA C 64.330 0.10 1 451 46 46 PRO CB C 31.760 0.10 1 452 47 47 ASP H H 8.015 0.01 1 453 47 47 ASP HA H 4.449 0.01 1 454 47 47 ASP HB2 H 2.752 0.01 2 455 47 47 ASP HB3 H 2.496 0.01 2 456 47 47 ASP C C 175.760 0.10 1 457 47 47 ASP CA C 52.680 0.10 1 458 47 47 ASP CB C 39.330 0.10 1 459 47 47 ASP N N 113.300 0.10 1 460 48 48 TYR H H 7.807 0.01 1 461 48 48 TYR HA H 4.174 0.01 1 462 48 48 TYR HB2 H 2.743 0.01 1 463 48 48 TYR HB3 H 3.141 0.01 1 464 48 48 TYR HD1 H 7.002 0.01 1 465 48 48 TYR HD2 H 7.002 0.01 1 466 48 48 TYR HE1 H 6.556 0.01 1 467 48 48 TYR HE2 H 6.556 0.01 1 468 48 48 TYR C C 175.080 0.10 1 469 48 48 TYR CA C 58.590 0.10 1 470 48 48 TYR CB C 39.120 0.10 1 471 48 48 TYR N N 122.500 0.10 1 472 49 49 ASP H H 8.031 0.01 1 473 49 49 ASP HA H 4.282 0.01 1 474 49 49 ASP HB2 H 2.518 0.01 2 475 49 49 ASP HB3 H 2.457 0.01 2 476 49 49 ASP C C 176.930 0.10 1 477 49 49 ASP CA C 54.620 0.10 1 478 49 49 ASP CB C 42.230 0.10 1 479 49 49 ASP N N 125.390 0.10 1 480 50 50 GLN H H 8.890 0.01 1 481 50 50 GLN HA H 3.959 0.01 1 482 50 50 GLN HB2 H 1.962 0.01 2 483 50 50 GLN HB3 H 2.210 0.01 2 484 50 50 GLN HG2 H 2.427 0.01 2 485 50 50 GLN HG3 H 2.472 0.01 2 486 50 50 GLN HE21 H 6.836 0.01 1 487 50 50 GLN HE22 H 8.125 0.01 1 488 50 50 GLN C C 177.720 0.10 1 489 50 50 GLN CA C 58.650 0.10 1 490 50 50 GLN CB C 28.110 0.10 1 491 50 50 GLN N N 127.000 0.10 1 492 50 50 GLN NE2 N 112.200 0.10 1 493 51 51 GLN H H 8.389 0.01 1 494 51 51 GLN HA H 4.132 0.01 1 495 51 51 GLN HB2 H 2.196 0.01 2 496 51 51 GLN HB3 H 2.070 0.01 2 497 51 51 GLN HG2 H 2.431 0.01 2 498 51 51 GLN HG3 H 2.343 0.01 2 499 51 51 GLN HE21 H 6.867 0.01 1 500 51 51 GLN HE22 H 7.702 0.01 1 501 51 51 GLN C C 178.990 0.10 1 502 51 51 GLN CA C 58.970 0.10 1 503 51 51 GLN CB C 28.200 0.10 1 504 51 51 GLN N N 117.640 0.10 1 505 51 51 GLN NE2 N 112.930 0.10 1 506 52 52 VAL H H 7.869 0.01 1 507 52 52 VAL HA H 3.535 0.01 1 508 52 52 VAL HB H 2.040 0.01 1 509 52 52 VAL HG1 H 1.007 0.01 2 510 52 52 VAL HG2 H 0.948 0.01 2 511 52 52 VAL C C 179.260 0.10 1 512 52 52 VAL CA C 66.310 0.10 1 513 52 52 VAL CB C 31.360 0.10 1 514 52 52 VAL N N 122.280 0.10 1 515 53 53 PHE H H 8.309 0.01 1 516 53 53 PHE HA H 3.755 0.01 1 517 53 53 PHE HB2 H 3.120 0.01 1 518 53 53 PHE HB3 H 2.770 0.01 1 519 53 53 PHE HD1 H 6.556 0.01 1 520 53 53 PHE HD2 H 6.556 0.01 1 521 53 53 PHE HE1 H 7.115 0.01 1 522 53 53 PHE HE2 H 7.115 0.01 1 523 53 53 PHE HZ H 7.219 0.01 1 524 53 53 PHE C C 176.400 0.10 1 525 53 53 PHE CA C 61.350 0.10 1 526 53 53 PHE CB C 38.870 0.10 1 527 53 53 PHE N N 122.090 0.10 1 528 54 54 GLU H H 8.614 0.01 1 529 54 54 GLU HA H 3.661 0.01 1 530 54 54 GLU HB2 H 2.017 0.01 2 531 54 54 GLU HB3 H 2.110 0.01 2 532 54 54 GLU HG2 H 2.355 0.01 2 533 54 54 GLU HG3 H 2.692 0.01 2 534 54 54 GLU C C 179.470 0.10 1 535 54 54 GLU CA C 59.730 0.10 1 536 54 54 GLU CB C 28.850 0.10 1 537 54 54 GLU N N 118.670 0.10 1 538 55 55 ARG H H 7.999 0.01 1 539 55 55 ARG HA H 3.990 0.01 1 540 55 55 ARG HB2 H 1.928 0.01 2 541 55 55 ARG HB3 H 1.859 0.01 2 542 55 55 ARG HG2 H 1.769 0.01 2 543 55 55 ARG HG3 H 1.604 0.01 2 544 55 55 ARG HD2 H 3.129 0.01 2 545 55 55 ARG HD3 H 3.186 0.01 2 546 55 55 ARG C C 178.850 0.10 1 547 55 55 ARG CA C 59.010 0.10 1 548 55 55 ARG CB C 29.610 0.10 1 549 55 55 ARG N N 119.030 0.10 1 550 56 56 HIS H H 7.898 0.01 1 551 56 56 HIS HA H 4.093 0.01 1 552 56 56 HIS HB2 H 3.514 0.01 1 553 56 56 HIS HB3 H 3.212 0.01 1 554 56 56 HIS HD2 H 6.888 0.01 1 555 56 56 HIS HE1 H 7.926 0.01 1 556 56 56 HIS C C 178.070 0.10 1 557 56 56 HIS CA C 60.140 0.10 1 558 56 56 HIS CB C 26.620 0.10 1 559 56 56 HIS N N 119.440 0.10 1 560 57 57 VAL H H 8.128 0.01 1 561 57 57 VAL HA H 3.421 0.01 1 562 57 57 VAL HB H 1.973 0.01 1 563 57 57 VAL HG1 H 1.008 0.01 2 564 57 57 VAL HG2 H 0.784 0.01 2 565 57 57 VAL C C 177.750 0.10 1 566 57 57 VAL CA C 67.190 0.10 1 567 57 57 VAL CB C 31.500 0.10 1 568 57 57 VAL N N 121.340 0.10 1 569 58 58 GLN H H 7.689 0.01 1 570 58 58 GLN HA H 3.989 0.01 1 571 58 58 GLN HB2 H 2.102 0.01 1 572 58 58 GLN HB3 H 2.102 0.01 1 573 58 58 GLN HG2 H 2.480 0.01 2 574 58 58 GLN HG3 H 2.450 0.01 2 575 58 58 GLN HE21 H 6.745 0.01 1 576 58 58 GLN HE22 H 7.602 0.01 1 577 58 58 GLN C C 178.670 0.10 1 578 58 58 GLN CA C 57.670 0.10 1 579 58 58 GLN CB C 28.050 0.10 1 580 58 58 GLN N N 114.930 0.10 1 581 58 58 GLN NE2 N 112.600 0.10 1 582 59 59 THR H H 7.622 0.01 1 583 59 59 THR HA H 4.075 0.01 1 584 59 59 THR HB H 3.971 0.01 1 585 59 59 THR HG1 H 5.186 0.01 1 586 59 59 THR HG2 H 1.260 0.01 1 587 59 59 THR C C 176.280 0.10 1 588 59 59 THR CA C 64.980 0.10 1 589 59 59 THR CB C 68.980 0.10 1 590 59 59 THR N N 112.040 0.10 1 591 60 60 HIS H H 7.217 0.01 1 592 60 60 HIS HA H 4.332 0.01 1 593 60 60 HIS HB2 H 2.810 0.01 1 594 60 60 HIS HB3 H 2.853 0.01 1 595 60 60 HIS HD2 H 6.751 0.01 1 596 60 60 HIS HE1 H 7.888 0.01 1 597 60 60 HIS C C 175.080 0.10 1 598 60 60 HIS CA C 56.830 0.10 1 599 60 60 HIS CB C 28.070 0.10 1 600 60 60 HIS N N 117.300 0.10 1 601 61 61 PHE H H 7.630 0.01 1 602 61 61 PHE HA H 4.649 0.01 1 603 61 61 PHE HB2 H 3.305 0.01 1 604 61 61 PHE HB3 H 2.910 0.01 1 605 61 61 PHE HD1 H 7.278 0.01 1 606 61 61 PHE HD2 H 7.278 0.01 1 607 61 61 PHE HE1 H 7.259 0.01 1 608 61 61 PHE HE2 H 7.259 0.01 1 609 61 61 PHE C C 175.550 0.10 1 610 61 61 PHE CA C 57.570 0.10 1 611 61 61 PHE CB C 39.430 0.10 1 612 61 61 PHE N N 118.020 0.10 1 613 62 62 ASP H H 7.922 0.01 1 614 62 62 ASP HA H 4.575 0.01 1 615 62 62 ASP HB2 H 2.593 0.01 2 616 62 62 ASP HB3 H 2.687 0.01 2 617 62 62 ASP C C 176.060 0.10 1 618 62 62 ASP CA C 54.710 0.10 1 619 62 62 ASP CB C 41.050 0.10 1 620 62 62 ASP N N 120.940 0.10 1 621 63 63 GLN H H 8.229 0.01 1 622 63 63 GLN HA H 4.334 0.01 1 623 63 63 GLN HB2 H 2.140 0.01 2 624 63 63 GLN HB3 H 1.937 0.01 2 625 63 63 GLN HG2 H 2.340 0.01 1 626 63 63 GLN HG3 H 2.340 0.01 1 627 63 63 GLN HE21 H 6.816 0.01 1 628 63 63 GLN HE22 H 7.538 0.01 1 629 63 63 GLN C C 174.870 0.10 1 630 63 63 GLN CA C 55.510 0.10 1 631 63 63 GLN CB C 29.420 0.10 1 632 63 63 GLN N N 120.340 0.10 1 633 63 63 GLN NE2 N 113.000 0.10 1 634 64 64 ASN H H 8.072 0.01 1 635 64 64 ASN HA H 4.439 0.01 1 636 64 64 ASN HB2 H 2.636 0.01 2 637 64 64 ASN HB3 H 2.735 0.01 2 638 64 64 ASN HD21 H 6.810 0.01 1 639 64 64 ASN HD22 H 7.514 0.01 1 640 64 64 ASN C C 179.520 0.10 1 641 64 64 ASN CA C 54.840 0.10 1 642 64 64 ASN CB C 40.430 0.10 1 643 64 64 ASN N N 125.450 0.10 1 644 64 64 ASN ND2 N 113.050 0.10 1 stop_ save_