data_19464 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the HicA toxin from Burkholderia pseudomallei ; _BMRB_accession_number 19464 _BMRB_flat_file_name bmr19464.str _Entry_type original _Submission_date 2013-08-28 _Accession_date 2013-08-28 _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 Higman Victoria A. . 2 Butt Aaron . . 3 Hemsley Claudia . . 4 Harmer Nicholas . . 5 Crump Matthew P. . 6 Titball Richard W. . 7 Williams C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 285 "13C chemical shifts" 176 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-12 original author . stop_ _Original_release_date 2014-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The HicA toxin from Burkholderia pseudomallei has a role in persister cell formation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24502667 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Butt Aaron . . 2 Higman Victoria A. . 3 Williams Christopher . . 4 Crump Matthew P. . 5 Hemsley Claudia M. . 6 Harmer Nicholas . . 7 Titball Richard W. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HicA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HicA $HicA stop_ _System_molecular_weight 7321.6006 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HicA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HicA _Molecular_mass 7321.6006 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; DRTGSELMNSSKLIRMLEED GWRLVRVTGSAHHFKHPKKP GLVTVPHPKKDLPIGTVKSI QKSAGL ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 ARG 3 THR 4 GLY 5 SER 6 GLU 7 LEU 8 MET 9 ASN 10 SER 11 SER 12 LYS 13 LEU 14 ILE 15 ARG 16 MET 17 LEU 18 GLU 19 GLU 20 ASP 21 GLY 22 TRP 23 ARG 24 LEU 25 VAL 26 ARG 27 VAL 28 THR 29 GLY 30 SER 31 ALA 32 HIS 33 HIS 34 PHE 35 LYS 36 HIS 37 PRO 38 LYS 39 LYS 40 PRO 41 GLY 42 LEU 43 VAL 44 THR 45 VAL 46 PRO 47 HIS 48 PRO 49 LYS 50 LYS 51 ASP 52 LEU 53 PRO 54 ILE 55 GLY 56 THR 57 VAL 58 LYS 59 SER 60 ILE 61 GLN 62 LYS 63 SER 64 ALA 65 GLY 66 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 PDB 4C26 "Solution Nmr Structure Of The Hica Toxin From Burkholderia Pseudomallei" 100.00 66 100.00 100.00 8.01e-39 EMBL CAH37841 "conserved hypothetical protein [Burkholderia pseudomallei K96243]" 89.39 59 98.31 98.31 2.31e-32 GB ABC36086 "conserved hypothetical protein [Burkholderia thailandensis E264]" 89.39 59 98.31 98.31 2.31e-32 REF WP_009893919 "MULTISPECIES: hypothetical protein [pseudomallei group]" 89.39 59 98.31 98.31 2.31e-32 REF YP_110413 "hypothetical protein BPSS0390 [Burkholderia pseudomallei K96243]" 89.39 59 98.31 98.31 2.31e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $HicA 'Burkholderia pseudomallei' 28450 Bacteria . Burkholderia pseudomallei K96243 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HicA 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pET26-b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HicA1H15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HicA 1.0 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_HicA1H15N13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HicA 1.0 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_HicA1H _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HicA 1.0 mM '[U-98% 13C; U-98% 15N]' NaCl 150.0 mM 'natural abundance' 'sodium phosphate' 20.0 mM 'natural abundance' stop_ save_ save_sample_new_3 _Saveframe_category sample _Sample_type solution _Details 'HicA 1.0mM, NaCl 150mM, sodium phosphate 20mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HicA 1.0 mM '[U-98% 13C; U-98% 15N]' NaCl 150.0 mM 'natural abundance' 'sodium phosphate' 20.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Aria _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'RIEPING W., HABECK M., BARDIAUX B., BERNARD A.,MALLIAVIN T.E., NILGES M.' . . stop_ loop_ _Task 'NOE Assignment' 'Structure Calculation' 'Water Refinement' stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 _Details . save_ save_CING _Saveframe_category software _Name CING _Version - loop_ _Vendor _Address _Electronic_address 'Doreleijers, Sousa da Silva, Krieger, Nabuurs, Spronk, Stevens, Vranken, Vriend, Vuister' . . stop_ loop_ _Task 'Structure and Restraint Validation' stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'Peak Picking' Refinement 'Resonance Assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Cheung, Maguire, Stevens, Broadhurst' . . stop_ loop_ _Task 'Dihedral Angle Prediction from Chemical Shifts' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version - loop_ _Vendor _Address _Electronic_address 'Frank Delaglio' . . stop_ loop_ _Task 'Spectral Processing' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Tejero, Montelione' . . stop_ loop_ _Task 'Structure Validation' stop_ _Details . save_ save_PyRPF _Saveframe_category software _Name PyRPF _Version 0.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'Restraint Validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600cryo _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $HicA1H15N save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $HicA1H15N save_ save_HNHA_(H{[N]+[HA]})_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'HNHA (H{[N]+[HA]})' _Sample_label $HicA1H15N save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $HicA1H15N13C save_ save_2D_1H-15N_HSQC/HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $HicA1H15N save_ save_2D_1H-13C_HSQC/HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $HicA1H15N13C save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $HicA1H15N13C save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $HicA1H15N13C save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $HicA1H15N13C save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $HicA1H save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $HicA1H15N13C save_ save_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_new_3 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_25C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.400 . pH pressure 1.000 . atm temperature 298.000 . K stop_ save_ save_20C _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.400 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-15N TOCSY' 'HNHA (H{[N]+[HA]})' '3D HNCA' '2D 1H-15N HSQC/HMQC' '2D 1H-13C HSQC/HMQC' '3D 1H-13C NOESY' '3D HNCO' '3D HCCH-TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $HicA1H15N $HicA1H15N13C $HicA1H stop_ _Sample_conditions_label $25C _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HicA _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 11 11 SER C C 175.257 0.0 1 2 11 11 SER CA C 63.322 0.0 1 3 12 12 LYS H H 7.791 0.002 1 4 12 12 LYS HA H 4.015 0.012 1 5 12 12 LYS HB2 H 1.913 0.011 2 6 12 12 LYS HB3 H 1.957 0.034 2 7 12 12 LYS C C 176.537 0.0 1 8 12 12 LYS CA C 59.543 0.282 1 9 12 12 LYS CB C 33.514 0.095 1 10 12 12 LYS N N 123.053 0.036 1 11 13 13 LEU H H 7.403 0.005 1 12 13 13 LEU HA H 4.001 0.005 1 13 13 13 LEU HB2 H 1.638 0.008 2 14 13 13 LEU HB3 H 1.641 0.006 2 15 13 13 LEU HG H 0.844 0.008 1 16 13 13 LEU C C 176.314 0.0 1 17 13 13 LEU CA C 58.755 0.099 1 18 13 13 LEU CG C 25.027 0.137 1 19 13 13 LEU N N 120.993 0.064 1 20 14 14 ILE H H 8.378 0.006 1 21 14 14 ILE HA H 3.103 0.006 1 22 14 14 ILE HG12 H 1.613 0.009 2 23 14 14 ILE HG13 H 0.757 0.01 2 24 14 14 ILE HG2 H 0.849 0.009 1 25 14 14 ILE HD1 H 0.129 0.006 1 26 14 14 ILE C C 175.455 0.0 1 27 14 14 ILE CA C 67.498 0.036 1 28 14 14 ILE CG1 C 31.411 0.314 1 29 14 14 ILE CG2 C 17.560 0.101 1 30 14 14 ILE CD1 C 12.635 0.131 1 31 14 14 ILE N N 118.709 0.091 1 32 15 15 ARG H H 7.535 0.004 1 33 15 15 ARG HA H 4.187 0.005 1 34 15 15 ARG HB2 H 1.946 0.007 2 35 15 15 ARG HB3 H 1.946 0.007 2 36 15 15 ARG HG2 H 1.733 0.01 2 37 15 15 ARG HG3 H 1.733 0.01 2 38 15 15 ARG HD2 H 3.261 0.01 1 39 15 15 ARG HD3 H 3.261 0.01 1 40 15 15 ARG C C 176.604 0.0 1 41 15 15 ARG CA C 60.238 0.125 1 42 15 15 ARG CB C 30.343 0.068 1 43 15 15 ARG CG C 27.911 0.166 1 44 15 15 ARG CD C 44.358 0.0 1 45 15 15 ARG N N 118.783 0.043 1 46 16 16 MET H H 7.574 0.008 1 47 16 16 MET HA H 4.065 0.004 1 48 16 16 MET HB2 H 2.126 0.017 2 49 16 16 MET HB3 H 2.114 0.02 2 50 16 16 MET HG2 H 2.404 0.01 2 51 16 16 MET HG3 H 2.404 0.01 2 52 16 16 MET C C 177.284 0.0 1 53 16 16 MET CA C 60.249 0.144 1 54 16 16 MET CB C 33.626 0.255 1 55 16 16 MET CG C 33.492 0.0 1 56 16 16 MET N N 117.892 0.113 1 57 17 17 LEU H H 7.989 0.004 1 58 17 17 LEU HA H 3.948 0.007 1 59 17 17 LEU HB2 H 1.375 0.012 2 60 17 17 LEU HB3 H 1.569 0.026 2 61 17 17 LEU HG H 0.761 0.006 1 62 17 17 LEU HD1 H -0.181 0.007 2 63 17 17 LEU HD2 H -0.083 0.006 2 64 17 17 LEU C C 177.854 0.0 1 65 17 17 LEU CA C 58.829 0.098 1 66 17 17 LEU CG C 26.571 0.299 1 67 17 17 LEU CD1 C 27.439 0.178 2 68 17 17 LEU CD2 C 23.750 0.098 2 69 17 17 LEU N N 119.983 0.042 1 70 18 18 GLU H H 9.081 0.003 1 71 18 18 GLU HA H 4.639 0.013 1 72 18 18 GLU HB2 H 2.333 0.012 2 73 18 18 GLU HB3 H 2.053 0.005 2 74 18 18 GLU HG2 H 2.363 0.003 2 75 18 18 GLU HG3 H 2.362 0.002 2 76 18 18 GLU C C 179.990 0.0 1 77 18 18 GLU CA C 60.389 0.146 1 78 18 18 GLU CB C 30.316 0.121 1 79 18 18 GLU N N 121.740 0.056 1 80 19 19 GLU H H 8.608 0.006 1 81 19 19 GLU HA H 4.136 0.008 1 82 19 19 GLU HB2 H 2.199 0.011 2 83 19 19 GLU HB3 H 2.199 0.011 2 84 19 19 GLU HG2 H 2.372 0.009 2 85 19 19 GLU HG3 H 2.578 0.004 2 86 19 19 GLU C C 175.904 0.0 1 87 19 19 GLU CA C 60.357 0.052 1 88 19 19 GLU CB C 30.149 0.077 1 89 19 19 GLU CG C 37.810 0.176 1 90 19 19 GLU N N 121.800 0.047 1 91 20 20 ASP H H 7.501 0.004 1 92 20 20 ASP HA H 4.932 0.005 1 93 20 20 ASP HB2 H 2.835 0.008 2 94 20 20 ASP HB3 H 3.191 0.006 2 95 20 20 ASP C C 174.032 0.0 1 96 20 20 ASP CA C 55.430 0.11 1 97 20 20 ASP CB C 45.304 0.079 1 98 20 20 ASP N N 116.977 0.043 1 99 21 21 GLY H H 7.915 0.005 1 100 21 21 GLY HA2 H 3.572 0.003 2 101 21 21 GLY HA3 H 4.139 0.003 2 102 21 21 GLY C C 173.158 0.0 1 103 21 21 GLY CA C 45.911 0.062 1 104 21 21 GLY N N 105.020 0.036 1 105 22 22 TRP H H 8.235 0.005 1 106 22 22 TRP HA H 4.266 0.016 1 107 22 22 TRP HB2 H 2.743 0.009 2 108 22 22 TRP HB3 H 3.211 0.007 2 109 22 22 TRP HD1 H 7.987 0.008 1 110 22 22 TRP HE1 H 9.812 0.01 1 111 22 22 TRP C C 174.735 0.0 1 112 22 22 TRP CA C 59.932 0.224 1 113 22 22 TRP CB C 29.946 0.202 1 114 22 22 TRP CD1 C 129.039 0.098 1 115 22 22 TRP N N 121.298 0.055 1 116 22 22 TRP NE1 N 129.888 0.143 1 117 23 23 ARG H H 9.535 0.005 1 118 23 23 ARG HA H 5.152 0.004 1 119 23 23 ARG HB2 H 1.797 0.008 1 120 23 23 ARG HB3 H 1.797 0.008 1 121 23 23 ARG HG2 H 1.638 0.002 2 122 23 23 ARG HG3 H 1.638 0.002 2 123 23 23 ARG HD2 H 3.262 0.003 1 124 23 23 ARG HD3 H 3.262 0.003 1 125 23 23 ARG C C 174.215 0.0 1 126 23 23 ARG CA C 54.447 0.2 1 127 23 23 ARG CB C 34.191 0.296 1 128 23 23 ARG N N 120.511 0.058 1 129 24 24 LEU H H 8.989 0.006 1 130 24 24 LEU HA H 3.640 0.004 1 131 24 24 LEU HB2 H 1.293 0.003 2 132 24 24 LEU HB3 H 1.693 0.011 2 133 24 24 LEU HG H 1.046 0.007 1 134 24 24 LEU HD1 H 0.370 0.008 2 135 24 24 LEU HD2 H 0.666 0.007 2 136 24 24 LEU C C 176.027 0.0 1 137 24 24 LEU CA C 56.691 0.188 1 138 24 24 LEU CD1 C 25.024 0.103 2 139 24 24 LEU CD2 C 26.578 0.045 2 140 24 24 LEU N N 126.102 0.039 1 141 25 25 VAL H H 9.300 0.009 1 142 25 25 VAL HA H 4.577 0.007 1 143 25 25 VAL HB H 2.189 0.004 1 144 25 25 VAL HG1 H 0.817 0.007 2 145 25 25 VAL HG2 H 0.965 0.006 2 146 25 25 VAL C C 174.369 0.0 1 147 25 25 VAL CA C 62.301 0.145 1 148 25 25 VAL CG1 C 20.229 0.136 2 149 25 25 VAL CG2 C 22.715 0.111 2 150 25 25 VAL N N 121.188 0.055 1 151 26 26 ARG H H 7.375 0.005 1 152 26 26 ARG HA H 4.461 0.008 1 153 26 26 ARG HB2 H 1.546 0.007 2 154 26 26 ARG HB3 H 1.838 0.005 2 155 26 26 ARG HG2 H 1.536 0.011 2 156 26 26 ARG HG3 H 1.295 0.008 2 157 26 26 ARG HD2 H 2.938 0.008 2 158 26 26 ARG HD3 H 2.936 0.007 2 159 26 26 ARG C C 171.610 0.0 1 160 26 26 ARG CA C 57.479 0.296 1 161 26 26 ARG CB C 34.207 0.222 1 162 26 26 ARG CG C 27.951 0.063 1 163 26 26 ARG N N 119.402 0.031 1 164 27 27 VAL H H 8.511 0.006 1 165 27 27 VAL HA H 4.581 0.011 1 166 27 27 VAL HB H 1.757 0.004 1 167 27 27 VAL HG1 H 0.438 0.008 2 168 27 27 VAL HG2 H 0.658 0.009 2 169 27 27 VAL C C 174.731 0.0 1 170 27 27 VAL CA C 62.427 0.063 1 171 27 27 VAL CG1 C 22.037 0.26 2 172 27 27 VAL CG2 C 22.355 0.191 2 173 27 27 VAL N N 124.487 0.114 1 174 28 28 THR H H 8.982 0.004 1 175 28 28 THR HA H 4.773 0.002 1 176 28 28 THR HB H 4.531 0.002 1 177 28 28 THR HG2 H 1.159 0.009 1 178 28 28 THR CA C 60.274 0.018 1 179 28 28 THR CB C 71.546 0.117 1 180 28 28 THR CG2 C 22.532 0.044 1 181 28 28 THR N N 119.100 0.087 1 182 30 30 SER C C 173.514 0.0 1 183 30 30 SER CA C 58.900 0.0 1 184 31 31 ALA H H 8.026 0.005 1 185 31 31 ALA HA H 4.781 0.003 1 186 31 31 ALA HB H 1.130 0.003 1 187 31 31 ALA C C 173.338 0.0 1 188 31 31 ALA CA C 53.729 0.001 1 189 31 31 ALA CB C 22.569 0.109 1 190 31 31 ALA N N 125.435 0.036 1 191 32 32 HIS H H 8.675 0.002 1 192 32 32 HIS HA H 4.818 0.004 1 193 32 32 HIS HB2 H 2.813 0.013 2 194 32 32 HIS HB3 H 3.110 0.014 2 195 32 32 HIS C C 172.449 0.0 1 196 32 32 HIS CA C 56.513 0.043 1 197 32 32 HIS N N 122.315 0.086 1 198 33 33 HIS H H 8.473 0.005 1 199 33 33 HIS HA H 5.602 0.004 1 200 33 33 HIS HB2 H 2.861 0.008 2 201 33 33 HIS HB3 H 2.979 0.007 2 202 33 33 HIS C C 173.740 0.0 1 203 33 33 HIS CA C 55.852 0.004 1 204 33 33 HIS N N 121.219 0.033 1 205 34 34 PHE H H 10.027 0.005 1 206 34 34 PHE HA H 5.637 0.007 1 207 34 34 PHE HB2 H 3.427 0.004 2 208 34 34 PHE HB3 H 3.047 0.005 2 209 34 34 PHE HD1 H 7.049 0.012 3 210 34 34 PHE HD2 H 7.049 0.012 3 211 34 34 PHE HE1 H 7.254 0.017 3 212 34 34 PHE HE2 H 7.254 0.017 3 213 34 34 PHE C C 173.458 0.0 1 214 34 34 PHE CA C 58.394 0.143 1 215 34 34 PHE CB C 45.335 0.079 1 216 34 34 PHE CD1 C 132.511 0.096 3 217 34 34 PHE CD2 C 132.511 0.096 3 218 34 34 PHE CE1 C 128.160 0.0 3 219 34 34 PHE CE2 C 128.160 0.0 3 220 34 34 PHE N N 121.775 0.046 1 221 35 35 LYS H H 9.182 0.004 1 222 35 35 LYS HA H 5.373 0.004 1 223 35 35 LYS HB2 H 1.971 0.006 2 224 35 35 LYS HB3 H 1.711 0.008 2 225 35 35 LYS HG2 H 1.591 0.003 2 226 35 35 LYS HG3 H 1.591 0.003 2 227 35 35 LYS C C 173.067 0.0 1 228 35 35 LYS CA C 56.341 0.017 1 229 35 35 LYS CB C 38.648 0.227 1 230 35 35 LYS N N 119.435 0.031 1 231 36 36 HIS H H 9.635 0.007 1 232 36 36 HIS HA H 4.538 0.006 1 233 36 36 HIS HB2 H -0.038 0.007 2 234 36 36 HIS HB3 H 2.443 0.005 2 235 36 36 HIS HD2 H 7.537 0.007 1 236 36 36 HIS HE1 H 7.717 0.003 1 237 36 36 HIS CA C 55.586 0.027 1 238 36 36 HIS CD2 C 121.886 0.0 1 239 36 36 HIS CE1 C 138.956 0.073 1 240 36 36 HIS N N 128.959 0.056 1 241 37 37 PRO HA H 4.287 0.009 1 242 37 37 PRO HB2 H 1.803 0.009 2 243 37 37 PRO HB3 H 2.210 0.008 2 244 37 37 PRO HG2 H 1.605 0.017 2 245 37 37 PRO HG3 H 1.794 0.006 2 246 37 37 PRO HD2 H 3.137 0.009 1 247 37 37 PRO HD3 H 3.137 0.009 1 248 37 37 PRO C C 175.455 0.0 1 249 37 37 PRO CA C 65.027 0.14 1 250 37 37 PRO CB C 33.405 0.356 1 251 37 37 PRO CG C 27.949 0.142 1 252 38 38 LYS H H 10.404 0.004 1 253 38 38 LYS HA H 4.582 0.011 1 254 38 38 LYS HB2 H 1.950 0.007 2 255 38 38 LYS HB3 H 1.748 0.008 2 256 38 38 LYS HG2 H 1.436 0.016 2 257 38 38 LYS HG3 H 1.405 0.0 2 258 38 38 LYS HD2 H 1.614 0.001 1 259 38 38 LYS HD3 H 1.614 0.001 1 260 38 38 LYS C C 175.008 0.0 1 261 38 38 LYS CA C 57.384 0.091 1 262 38 38 LYS CB C 37.596 0.191 1 263 38 38 LYS N N 120.013 0.051 1 264 39 39 LYS H H 8.694 0.003 1 265 39 39 LYS HA H 4.394 0.007 1 266 39 39 LYS HB2 H 0.848 0.008 2 267 39 39 LYS HB3 H 1.836 0.007 2 268 39 39 LYS HG2 H 1.197 0.009 2 269 39 39 LYS HG3 H 0.612 0.006 2 270 39 39 LYS CA C 55.962 0.056 1 271 39 39 LYS CB C 33.961 0.216 1 272 39 39 LYS CG C 27.364 0.094 1 273 39 39 LYS N N 123.785 0.098 1 274 40 40 PRO HA H 4.674 0.0 1 275 40 40 PRO HB2 H 2.096 0.0 2 276 40 40 PRO HB3 H 2.297 0.001 2 277 40 40 PRO C C 175.809 0.0 1 278 40 40 PRO CA C 63.641 0.003 1 279 41 41 GLY H H 8.384 0.003 1 280 41 41 GLY HA2 H 3.837 0.013 2 281 41 41 GLY HA3 H 4.534 0.006 2 282 41 41 GLY C C 171.778 0.0 1 283 41 41 GLY CA C 45.503 0.102 1 284 41 41 GLY N N 105.684 0.041 1 285 42 42 LEU H H 8.118 0.004 1 286 42 42 LEU HA H 5.366 0.003 1 287 42 42 LEU HB2 H 1.745 0.003 2 288 42 42 LEU HB3 H 1.557 0.013 2 289 42 42 LEU HG H 0.932 0.009 1 290 42 42 LEU HD2 H 0.871 0.033 1 291 42 42 LEU C C 175.478 0.0 1 292 42 42 LEU CA C 55.009 0.285 1 293 42 42 LEU CB C 45.634 0.232 1 294 42 42 LEU CG C 25.874 0.276 1 295 42 42 LEU CD2 C 26.399 0.0 1 296 42 42 LEU N N 120.568 0.05 1 297 43 43 VAL H H 8.890 0.006 1 298 43 43 VAL HA H 4.239 0.013 1 299 43 43 VAL HB H 1.303 0.008 1 300 43 43 VAL HG1 H -0.130 0.01 2 301 43 43 VAL HG2 H 0.432 0.006 2 302 43 43 VAL C C 173.645 0.0 1 303 43 43 VAL CA C 62.441 0.125 1 304 43 43 VAL CG1 C 22.531 0.057 2 305 43 43 VAL CG2 C 23.135 0.129 2 306 43 43 VAL N N 127.489 0.092 1 307 44 44 THR H H 8.576 0.005 1 308 44 44 THR HA H 5.085 0.008 1 309 44 44 THR HB H 3.743 0.003 1 310 44 44 THR HG2 H 0.830 0.009 1 311 44 44 THR C C 172.481 0.0 1 312 44 44 THR CA C 62.740 0.081 1 313 44 44 THR CB C 71.777 0.087 1 314 44 44 THR CG2 C 23.177 0.0 1 315 44 44 THR N N 124.773 0.052 1 316 45 45 VAL H H 9.304 0.005 1 317 45 45 VAL HA H 4.565 0.013 1 318 45 45 VAL HB H 2.044 0.008 1 319 45 45 VAL HG1 H 0.649 0.004 2 320 45 45 VAL HG2 H 0.947 0.008 2 321 45 45 VAL CA C 59.255 0.029 1 322 45 45 VAL CG1 C 22.866 0.125 2 323 45 45 VAL CG2 C 21.605 0.052 2 324 45 45 VAL N N 126.014 0.035 1 325 46 46 PRO HA H 3.877 0.005 1 326 46 46 PRO HB2 H 1.735 0.016 2 327 46 46 PRO HB3 H 1.349 0.013 2 328 46 46 PRO HG2 H 1.364 0.0 1 329 46 46 PRO HG3 H 1.364 0.0 1 330 46 46 PRO HD2 H 4.326 0.0 1 331 46 46 PRO HD3 H 4.326 0.0 1 332 46 46 PRO C C 173.839 0.0 1 333 46 46 PRO CA C 63.258 0.199 1 334 46 46 PRO CB C 34.025 0.056 1 335 47 47 HIS H H 8.118 0.005 1 336 47 47 HIS HA H 4.992 0.007 1 337 47 47 HIS HB2 H 2.783 0.007 2 338 47 47 HIS HB3 H 2.067 0.003 2 339 47 47 HIS N N 120.618 0.046 1 340 48 48 PRO HA H 4.290 0.007 1 341 48 48 PRO HB2 H 1.990 0.005 2 342 48 48 PRO HB3 H 2.090 0.003 2 343 48 48 PRO HG2 H 2.272 0.006 1 344 48 48 PRO HG3 H 2.272 0.006 1 345 48 48 PRO C C 174.795 0.0 1 346 48 48 PRO CB C 30.798 0.322 1 347 49 49 LYS H H 8.043 0.005 1 348 49 49 LYS HA H 4.383 0.007 1 349 49 49 LYS C C 174.665 0.0 1 350 49 49 LYS CA C 55.953 0.142 1 351 49 49 LYS N N 120.747 0.09 1 352 50 50 LYS H H 8.319 0.002 1 353 50 50 LYS HA H 4.503 0.007 1 354 50 50 LYS HB2 H 2.029 0.008 2 355 50 50 LYS HB3 H 2.030 0.008 2 356 50 50 LYS C C 173.879 0.0 1 357 50 50 LYS CA C 56.394 0.033 1 358 50 50 LYS CB C 35.126 0.105 1 359 50 50 LYS N N 119.348 0.071 1 360 51 51 ASP H H 8.263 0.005 1 361 51 51 ASP HA H 4.558 0.015 1 362 51 51 ASP HB2 H 2.637 0.007 2 363 51 51 ASP HB3 H 2.472 0.01 2 364 51 51 ASP C C 174.042 0.0 1 365 51 51 ASP CA C 53.627 0.038 1 366 51 51 ASP CB C 41.380 0.277 1 367 51 51 ASP N N 117.643 0.082 1 368 52 52 LEU H H 8.517 0.003 1 369 52 52 LEU HA H 4.493 0.013 1 370 52 52 LEU HB2 H 1.684 0.017 2 371 52 52 LEU HB3 H 1.730 0.02 2 372 52 52 LEU HG H 1.066 0.0 1 373 52 52 LEU HD1 H 0.733 0.003 2 374 52 52 LEU HD2 H 0.921 0.008 2 375 52 52 LEU CA C 54.126 0.13 1 376 52 52 LEU CD1 C 27.568 0.102 2 377 52 52 LEU CD2 C 25.281 0.052 2 378 52 52 LEU N N 122.319 0.065 1 379 53 53 PRO HA H 4.612 0.014 1 380 53 53 PRO HB2 H 2.459 0.004 2 381 53 53 PRO HB3 H 2.079 0.006 2 382 53 53 PRO HG2 H 2.150 0.003 2 383 53 53 PRO HG3 H 2.150 0.003 2 384 53 53 PRO HD2 H 4.100 0.0 2 385 53 53 PRO HD3 H 3.508 0.0 2 386 53 53 PRO C C 176.849 0.0 1 387 53 53 PRO CA C 63.057 0.04 1 388 53 53 PRO CB C 33.338 0.211 1 389 53 53 PRO CG C 28.842 0.201 1 390 54 54 ILE H H 8.792 0.005 1 391 54 54 ILE HA H 3.916 0.014 1 392 54 54 ILE HB H 1.880 0.006 1 393 54 54 ILE HG12 H 1.414 0.037 2 394 54 54 ILE HG13 H 1.342 0.027 2 395 54 54 ILE HG2 H 0.965 0.003 1 396 54 54 ILE HD1 H 0.902 0.01 1 397 54 54 ILE C C 175.618 0.0 1 398 54 54 ILE CA C 64.228 0.166 1 399 54 54 ILE CG1 C 29.674 0.193 1 400 54 54 ILE CG2 C 18.597 0.228 1 401 54 54 ILE CD1 C 14.166 0.203 1 402 54 54 ILE N N 123.783 0.094 1 403 55 55 GLY H H 8.908 0.004 1 404 55 55 GLY HA2 H 3.829 0.013 2 405 55 55 GLY HA3 H 3.810 0.001 2 406 55 55 GLY C C 175.628 0.0 1 407 55 55 GLY CA C 47.902 0.009 1 408 55 55 GLY N N 107.548 0.029 1 409 56 56 THR H H 7.332 0.01 1 410 56 56 THR HA H 4.138 0.004 1 411 56 56 THR HB H 4.265 0.007 1 412 56 56 THR HG2 H 1.295 0.008 1 413 56 56 THR C C 174.084 0.0 1 414 56 56 THR CA C 67.079 0.082 1 415 56 56 THR CB C 69.491 0.071 1 416 56 56 THR CG2 C 22.918 0.032 1 417 56 56 THR N N 119.294 0.056 1 418 57 57 VAL H H 7.855 0.002 1 419 57 57 VAL HA H 3.303 0.005 1 420 57 57 VAL HB H 2.244 0.008 1 421 57 57 VAL HG1 H 0.927 0.008 2 422 57 57 VAL HG2 H 0.906 0.012 2 423 57 57 VAL C C 175.945 0.0 1 424 57 57 VAL CA C 68.745 0.027 1 425 57 57 VAL CG1 C 24.563 0.136 2 426 57 57 VAL CG2 C 22.379 0.293 2 427 57 57 VAL N N 122.379 0.051 1 428 58 58 LYS H H 8.649 0.005 1 429 58 58 LYS HA H 4.116 0.008 1 430 58 58 LYS HB2 H 1.851 0.006 2 431 58 58 LYS HB3 H 1.848 0.003 2 432 58 58 LYS HG2 H 1.621 0.01 1 433 58 58 LYS HG3 H 1.621 0.01 1 434 58 58 LYS HD2 H 1.473 0.01 2 435 58 58 LYS HD3 H 1.473 0.01 2 436 58 58 LYS C C 177.492 0.0 1 437 58 58 LYS CA C 60.237 0.13 1 438 58 58 LYS N N 116.460 0.051 1 439 59 59 SER H H 7.736 0.003 1 440 59 59 SER HA H 4.253 0.004 1 441 59 59 SER HB2 H 4.088 0.003 2 442 59 59 SER HB3 H 4.088 0.003 2 443 59 59 SER C C 175.866 0.0 1 444 59 59 SER CA C 62.631 0.04 1 445 59 59 SER CB C 63.776 0.175 1 446 59 59 SER N N 115.149 0.06 1 447 60 60 ILE H H 8.282 0.003 1 448 60 60 ILE HA H 3.626 0.004 1 449 60 60 ILE HB H 1.862 0.002 1 450 60 60 ILE HG12 H 1.109 0.005 2 451 60 60 ILE HG13 H 1.961 0.013 2 452 60 60 ILE HG2 H 0.600 0.008 1 453 60 60 ILE HD1 H 0.877 0.015 1 454 60 60 ILE C C 176.011 0.0 1 455 60 60 ILE CA C 66.561 0.077 1 456 60 60 ILE CG1 C 30.572 0.217 1 457 60 60 ILE CG2 C 18.531 0.056 1 458 60 60 ILE CD1 C 16.853 0.155 1 459 60 60 ILE N N 124.761 0.073 1 460 61 61 GLN H H 8.580 0.005 1 461 61 61 GLN HA H 3.391 0.016 1 462 61 61 GLN HB2 H 2.043 0.014 2 463 61 61 GLN HB3 H 1.796 0.013 2 464 61 61 GLN HG2 H 1.892 0.003 1 465 61 61 GLN HG3 H 1.892 0.003 1 466 61 61 GLN HE21 H 6.438 0.005 1 467 61 61 GLN HE22 H 6.639 0.005 1 468 61 61 GLN C C 176.188 0.0 1 469 61 61 GLN CA C 61.255 0.136 1 470 61 61 GLN CB C 35.093 0.03 1 471 61 61 GLN N N 118.268 0.056 1 472 61 61 GLN NE2 N 108.526 0.013 1 473 62 62 LYS H H 8.083 0.003 1 474 62 62 LYS HA H 4.158 0.016 1 475 62 62 LYS HB2 H 1.958 0.005 2 476 62 62 LYS HB3 H 1.962 0.008 2 477 62 62 LYS HG2 H 1.514 0.0 1 478 62 62 LYS HG3 H 1.514 0.0 1 479 62 62 LYS C C 178.692 0.0 1 480 62 62 LYS CA C 60.119 0.088 1 481 62 62 LYS N N 117.636 0.04 1 482 63 63 SER H H 8.337 0.01 1 483 63 63 SER HA H 4.222 0.007 1 484 63 63 SER HB2 H 3.992 0.013 2 485 63 63 SER HB3 H 3.955 0.006 2 486 63 63 SER C C 173.393 0.0 1 487 63 63 SER CA C 62.977 0.175 1 488 63 63 SER CB C 63.802 0.103 1 489 63 63 SER N N 118.062 0.094 1 490 64 64 ALA H H 7.822 0.005 1 491 64 64 ALA HA H 4.313 0.007 1 492 64 64 ALA HB H 0.848 0.008 1 493 64 64 ALA C C 174.991 0.0 1 494 64 64 ALA CA C 52.239 0.056 1 495 64 64 ALA CB C 21.064 0.199 1 496 64 64 ALA N N 121.842 0.087 1 497 65 65 GLY H H 7.852 0.004 1 498 65 65 GLY HA2 H 3.870 0.004 2 499 65 65 GLY HA3 H 4.003 0.007 2 500 65 65 GLY C C 173.132 0.0 1 501 65 65 GLY CA C 47.919 0.075 1 502 65 65 GLY N N 107.459 0.047 1 503 66 66 LEU H H 7.888 0.006 1 504 66 66 LEU HA H 4.269 0.002 1 505 66 66 LEU HB2 H 1.589 0.0 1 506 66 66 LEU HB3 H 1.589 0.0 1 507 66 66 LEU HG H 1.367 0.006 1 508 66 66 LEU HD1 H 0.857 0.0 2 509 66 66 LEU HD2 H 0.756 0.0 2 510 66 66 LEU CA C 56.087 0.239 1 511 66 66 LEU N N 125.436 0.034 1 stop_ save_