data_16207 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NmerA ; _BMRB_accession_number 16207 _BMRB_flat_file_name bmr16207.str _Entry_type original _Submission_date 2009-03-10 _Accession_date 2009-03-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 15N, 13C chemical shifts of NmerA, the N-terminal domain of MerA' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doetsch Volker . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 346 "13C chemical shifts" 173 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-10-14 update BMRB 'update entry citation' 2010-09-16 update BMRB 'update entry citation' 2010-09-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16208 'NmerA holo form (complex with Mercury ion)' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NmerA of Tn501 Mercuric Ion Reductase: Structural Modulation of the pK(a) Values of the Metal Binding Cysteine Thiols .' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20828160 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ledwidge Richard . . 2 Hong Baoyu . . 3 Dotsch Volker . . 4 Miller Susan M. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 41 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8988 _Page_last 8998 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NmerA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NmerA $NmerA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NmerA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NmerA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MTHLKITGMTCDSCAAHVKE ALEKVPGVQSALVSYPKGTA QLAIVPGTSPDALTAAVAGL GYKATLADA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 HIS 4 LEU 5 LYS 6 ILE 7 THR 8 GLY 9 MET 10 THR 11 CYS 12 ASP 13 SER 14 CYS 15 ALA 16 ALA 17 HIS 18 VAL 19 LYS 20 GLU 21 ALA 22 LEU 23 GLU 24 LYS 25 VAL 26 PRO 27 GLY 28 VAL 29 GLN 30 SER 31 ALA 32 LEU 33 VAL 34 SER 35 TYR 36 PRO 37 LYS 38 GLY 39 THR 40 ALA 41 GLN 42 LEU 43 ALA 44 ILE 45 VAL 46 PRO 47 GLY 48 THR 49 SER 50 PRO 51 ASP 52 ALA 53 LEU 54 THR 55 ALA 56 ALA 57 VAL 58 ALA 59 GLY 60 LEU 61 GLY 62 TYR 63 LYS 64 ALA 65 THR 66 LEU 67 ALA 68 ASP 69 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 BMRB 16208 NmerA 100.00 69 100.00 100.00 1.20e-39 PDB 2KT2 "Structure Of Nmera, The N-Terminal Hma Domain Of Tn501 Mercuric Reductase" 100.00 69 100.00 100.00 1.20e-39 PDB 2KT3 "Structure Of Hg-Nmera, Hg(Ii) Complex Of The N-Terminal Domain Of Tn501 Mercuric Reductase" 100.00 69 100.00 100.00 1.20e-39 DBJ BAQ41837 "mercuric reductase [Pseudomonas aeruginosa]" 100.00 561 100.00 100.00 7.02e-37 DBJ GAA19190 "mercuric reductase MerA [Pseudomonas aeruginosa NCMG1179]" 100.00 561 100.00 100.00 7.02e-37 DBJ GAP34039 "mercuric ion reductase [Ideonella sp. 201-F6]" 100.00 561 100.00 100.00 7.02e-37 EMBL CAA77323 "merA protein (mercuric reductase) [Pseudomonas aeruginosa]" 100.00 561 100.00 100.00 7.02e-37 EMBL CAD10787 "putative mercuric reductase [Pseudomonas putida]" 100.00 527 100.00 100.00 4.24e-37 EMBL CAD97551 "mercuric reductase [uncultured bacterium]" 100.00 561 100.00 100.00 7.02e-37 EMBL CAI11285 "mercuric-ion reductase fad flavoprotein [Cupriavidus metallidurans CH34]" 100.00 561 100.00 100.00 7.02e-37 EMBL CAI30249 "hypothetical mercuric reductase MerA [Cupriavidus metallidurans CH34]" 100.00 561 100.00 100.00 7.02e-37 GB AAC38220 "MerA [Pseudomonas stutzeri]" 100.00 561 97.10 98.55 1.06e-35 GB AAK18580 "Tn501, mercuric reductase [Shigella flexneri 5a str. M90T]" 100.00 561 100.00 100.00 7.02e-37 GB AAR31066 "mercury reductase [Ralstonia eutropha JMP134]" 100.00 561 100.00 100.00 7.02e-37 GB AAZ65793 "Mercuric reductase MerA [Ralstonia eutropha JMP134]" 100.00 561 100.00 100.00 7.02e-37 GB ABF13033 "mercuric reductase involved in Hg(II) resistance,MerA from Tn4380 [Cupriavidus metallidurans CH34]" 100.00 561 100.00 100.00 7.02e-37 REF NP_085424 "Tn501, mercuric reductase [Shigella flexneri 5a str. M90T]" 100.00 561 100.00 100.00 7.02e-37 REF WP_003156770 "MULTISPECIES: mercuric reductase [Proteobacteria]" 100.00 561 100.00 100.00 7.02e-37 REF WP_003158917 "MULTISPECIES: mercuric reductase [Bacteria]" 100.00 561 100.00 100.00 7.02e-37 REF WP_005413388 "Mercuric ion reductase [Stenotrophomonas maltophilia]" 100.00 561 100.00 100.00 7.30e-37 REF WP_011514825 "MULTISPECIES: mercuric reductase [Burkholderiaceae]" 100.00 561 100.00 100.00 7.02e-37 SP P00392 "RecName: Full=Mercuric reductase; AltName: Full=Hg(II) reductase" 100.00 561 100.00 100.00 7.02e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NmerA . . . . Tn501 Tn501 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 $NmerA 'recombinant technology' . Escherichia coli . pet21 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'phosphate buffer pH 6.7, 1 mM NmerA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NmerA 1 mM '[U-100% 13C; U-100% 15N]' 'phosphate buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.7 . pH pressure 1 . atm temperature 298 . 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 internal indirect . . . 0.251 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HCCH-TOCSY' 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 NmerA _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 THR HA H 4.530 0.020 1 2 2 2 THR HB H 3.734 0.020 1 3 2 2 THR HG2 H 1.086 0.020 1 4 3 3 HIS H H 9.036 0.020 1 5 3 3 HIS HA H 5.346 0.020 1 6 3 3 HIS HB2 H 3.049 0.020 2 7 3 3 HIS HB3 H 2.952 0.020 2 8 3 3 HIS CA C 52.961 0.400 1 9 3 3 HIS CB C 30.460 0.400 1 10 3 3 HIS N N 122.778 0.400 1 11 4 4 LEU H H 8.924 0.020 1 12 4 4 LEU HA H 5.183 0.020 1 13 4 4 LEU HB2 H 1.420 0.020 2 14 4 4 LEU HB3 H 1.215 0.020 2 15 4 4 LEU HD1 H 0.562 0.020 2 16 4 4 LEU HD2 H 0.608 0.020 2 17 4 4 LEU HG H 1.409 0.020 1 18 4 4 LEU CA C 51.086 0.400 1 19 4 4 LEU CB C 43.586 0.400 1 20 4 4 LEU CD1 C 23.897 0.400 1 21 4 4 LEU CD2 C 22.021 0.400 1 22 4 4 LEU CG C 24.834 0.400 1 23 4 4 LEU N N 115.752 0.400 1 24 5 5 LYS H H 8.996 0.020 1 25 5 5 LYS HA H 4.709 0.020 1 26 5 5 LYS HB2 H 1.756 0.020 2 27 5 5 LYS HB3 H 1.566 0.020 2 28 5 5 LYS HD2 H 1.693 0.020 1 29 5 5 LYS HD3 H 1.693 0.020 1 30 5 5 LYS HE2 H 2.885 0.020 1 31 5 5 LYS HE3 H 2.885 0.020 1 32 5 5 LYS HG2 H 1.261 0.020 1 33 5 5 LYS HG3 H 1.261 0.020 1 34 5 5 LYS CA C 53.899 0.400 1 35 5 5 LYS CB C 31.397 0.400 1 36 5 5 LYS CG C 12.109 0.400 1 37 5 5 LYS N N 119.832 0.400 1 38 6 6 ILE H H 8.586 0.020 1 39 6 6 ILE HA H 5.052 0.020 1 40 6 6 ILE HB H 1.256 0.020 1 41 6 6 ILE HD1 H 0.641 0.020 1 42 6 6 ILE HG12 H 1.272 0.020 1 43 6 6 ILE HG13 H 1.272 0.020 1 44 6 6 ILE HG2 H 0.840 0.020 1 45 6 6 ILE CA C 56.712 0.400 1 46 6 6 ILE CB C 38.898 0.400 1 47 6 6 ILE CD1 C 15.459 0.400 1 48 6 6 ILE CG1 C 25.772 0.400 1 49 6 6 ILE N N 121.645 0.400 1 50 7 7 THR H H 9.275 0.020 1 51 7 7 THR HA H 4.604 0.020 1 52 7 7 THR HB H 4.020 0.020 1 53 7 7 THR HG1 H 8.948 0.020 1 54 7 7 THR HG2 H 1.110 0.020 1 55 7 7 THR CA C 58.587 0.400 1 56 7 7 THR CG2 C 19.209 0.400 1 57 7 7 THR N N 118.925 0.400 1 58 8 8 GLY H H 8.659 0.020 1 59 8 8 GLY HA2 H 4.652 0.020 2 60 8 8 GLY HA3 H 3.601 0.020 2 61 8 8 GLY CA C 42.648 0.400 1 62 8 8 GLY N N 106.687 0.400 1 63 9 9 MET H H 8.565 0.020 1 64 9 9 MET HA H 4.050 0.020 1 65 9 9 MET HB2 H 2.519 0.020 2 66 9 9 MET HB3 H 1.544 0.020 2 67 9 9 MET HG2 H 1.988 0.020 2 68 9 9 MET HG3 H 1.090 0.020 2 69 9 9 MET CA C 55.774 0.400 1 70 9 9 MET CB C 33.272 0.400 1 71 9 9 MET CG C 29.522 0.400 1 72 9 9 MET N N 114.619 0.400 1 73 10 10 THR H H 8.518 0.020 1 74 10 10 THR HA H 4.462 0.020 1 75 10 10 THR HB H 4.318 0.020 1 76 10 10 THR HG2 H 1.142 0.020 1 77 10 10 THR CA C 59.524 0.400 1 78 10 10 THR CG2 C 19.209 0.400 1 79 10 10 THR N N 108.953 0.400 1 80 11 11 CYS H H 7.212 0.020 1 81 11 11 CYS HA H 3.687 0.020 1 82 11 11 CYS HB2 H 3.198 0.020 2 83 11 11 CYS HB3 H 2.759 0.020 2 84 11 11 CYS CA C 53.899 0.400 1 85 11 11 CYS CB C 27.647 0.400 1 86 11 11 CYS N N 111.220 0.400 1 87 12 12 ASP H H 8.564 0.020 1 88 12 12 ASP HA H 4.196 0.020 1 89 12 12 ASP HB2 H 3.350 0.020 1 90 12 12 ASP HB3 H 3.350 0.020 1 91 12 12 ASP CA C 55.774 0.400 1 92 12 12 ASP N N 116.432 0.400 1 93 13 13 SER HA H 4.192 0.020 1 94 13 13 SER HB2 H 3.875 0.020 1 95 13 13 SER HB3 H 3.875 0.020 1 96 14 14 CYS H H 7.595 0.020 1 97 14 14 CYS HA H 3.991 0.020 1 98 14 14 CYS HB2 H 3.059 0.020 2 99 14 14 CYS HB3 H 2.589 0.020 2 100 14 14 CYS CA C 61.399 0.400 1 101 14 14 CYS CB C 26.709 0.400 1 102 14 14 CYS N N 117.112 0.400 1 103 15 15 ALA H H 7.094 0.020 1 104 15 15 ALA HA H 3.898 0.020 1 105 15 15 ALA HB H 1.377 0.020 1 106 15 15 ALA CA C 52.960 0.400 1 107 15 15 ALA CB C 16.396 0.400 1 108 15 15 ALA N N 115.752 0.400 1 109 16 16 ALA H H 7.625 0.020 1 110 16 16 ALA HA H 4.057 0.020 1 111 16 16 ALA HB H 1.358 0.020 1 112 16 16 ALA CA C 52.961 0.400 1 113 16 16 ALA CB C 15.459 0.400 1 114 16 16 ALA N N 116.659 0.400 1 115 17 17 HIS H H 7.828 0.020 1 116 17 17 HIS HA H 4.539 0.020 1 117 17 17 HIS HB2 H 3.438 0.020 2 118 17 17 HIS HB3 H 3.254 0.020 2 119 17 17 HIS CA C 55.774 0.400 1 120 17 17 HIS CB C 26.709 0.400 1 121 17 17 HIS N N 113.486 0.400 1 122 18 18 VAL H H 8.314 0.020 1 123 18 18 VAL HA H 3.416 0.020 1 124 18 18 VAL HB H 2.116 0.020 1 125 18 18 VAL HG1 H 0.733 0.020 2 126 18 18 VAL HG2 H 0.979 0.020 2 127 18 18 VAL CA C 65.150 0.400 1 128 18 18 VAL CB C 29.522 0.400 1 129 18 18 VAL CG1 C 21.084 0.400 1 130 18 18 VAL CG2 C 22.959 0.400 1 131 18 18 VAL N N 117.311 0.400 1 132 19 19 LYS H H 8.348 0.020 1 133 19 19 LYS HA H 3.422 0.020 1 134 19 19 LYS HB2 H 1.942 0.020 2 135 19 19 LYS HB3 H 1.710 0.020 2 136 19 19 LYS HD2 H 1.456 0.020 1 137 19 19 LYS HD3 H 1.456 0.020 1 138 19 19 LYS HE2 H 3.172 0.020 2 139 19 19 LYS HE3 H 3.016 0.020 2 140 19 19 LYS HG2 H 1.067 0.020 1 141 19 19 LYS HG3 H 1.067 0.020 1 142 19 19 LYS CA C 58.587 0.400 1 143 19 19 LYS CB C 31.397 0.400 1 144 19 19 LYS CE C 39.835 0.400 1 145 19 19 LYS N N 117.112 0.400 1 146 20 20 GLU H H 7.778 0.020 1 147 20 20 GLU HA H 3.940 0.020 1 148 20 20 GLU HB2 H 2.020 0.020 1 149 20 20 GLU HB3 H 2.020 0.020 1 150 20 20 GLU HG2 H 2.343 0.020 2 151 20 20 GLU HG3 H 2.134 0.020 2 152 20 20 GLU CA C 56.712 0.400 1 153 20 20 GLU CB C 27.647 0.400 1 154 20 20 GLU CG C 34.210 0.400 1 155 20 20 GLU N N 112.353 0.400 1 156 21 21 ALA H H 7.794 0.020 1 157 21 21 ALA HA H 3.983 0.020 1 158 21 21 ALA HB H 1.340 0.020 1 159 21 21 ALA CA C 52.961 0.400 1 160 21 21 ALA CB C 17.334 0.400 1 161 21 21 ALA N N 115.526 0.400 1 162 22 22 LEU H H 8.362 0.020 1 163 22 22 LEU HA H 3.858 0.020 1 164 22 22 LEU HB2 H 1.751 0.020 2 165 22 22 LEU HB3 H 0.951 0.020 2 166 22 22 LEU HD1 H 0.739 0.020 2 167 22 22 LEU HD2 H 0.450 0.020 2 168 22 22 LEU HG H 1.561 0.020 1 169 22 22 LEU CA C 55.774 0.400 1 170 22 22 LEU CB C 39.835 0.400 1 171 22 22 LEU CD2 C 24.834 0.400 1 172 22 22 LEU CG C 24.834 0.400 1 173 22 22 LEU N N 113.713 0.400 1 174 23 23 GLU H H 8.055 0.020 1 175 23 23 GLU HA H 3.696 0.020 1 176 23 23 GLU HB2 H 1.933 0.020 1 177 23 23 GLU HB3 H 1.933 0.020 1 178 23 23 GLU HG2 H 2.544 0.020 2 179 23 23 GLU HG3 H 1.813 0.020 2 180 23 23 GLU CA C 56.712 0.400 1 181 23 23 GLU CB C 26.709 0.400 1 182 23 23 GLU CG C 37.023 0.400 1 183 23 23 GLU N N 109.860 0.400 1 184 24 24 LYS H H 7.142 0.020 1 185 24 24 LYS HA H 4.195 0.020 1 186 24 24 LYS HB2 H 1.914 0.020 2 187 24 24 LYS HB3 H 1.730 0.020 2 188 24 24 LYS HD2 H 1.583 0.020 1 189 24 24 LYS HD3 H 1.583 0.020 1 190 24 24 LYS HE2 H 2.846 0.020 1 191 24 24 LYS HE3 H 2.846 0.020 1 192 24 24 LYS HG2 H 1.418 0.020 1 193 24 24 LYS HG3 H 1.418 0.020 1 194 24 24 LYS CA C 53.899 0.400 1 195 24 24 LYS CB C 31.397 0.400 1 196 24 24 LYS CD C 27.647 0.400 1 197 24 24 LYS CE C 39.835 0.400 1 198 24 24 LYS CG C 22.959 0.400 1 199 24 24 LYS N N 112.580 0.400 1 200 25 25 VAL H H 7.702 0.020 1 201 25 25 VAL HA H 4.004 0.020 1 202 25 25 VAL HB H 2.268 0.020 1 203 25 25 VAL HG1 H 0.744 0.020 2 204 25 25 VAL HG2 H 0.952 0.020 2 205 25 25 VAL CA C 59.524 0.400 1 206 25 25 VAL CB C 30.460 0.400 1 207 25 25 VAL CG1 C 18.271 0.400 1 208 25 25 VAL CG2 C 21.084 0.400 1 209 25 25 VAL N N 121.872 0.400 1 210 26 26 PRO HA H 4.107 0.020 1 211 26 26 PRO HB2 H 2.187 0.020 2 212 26 26 PRO HB3 H 1.823 0.020 2 213 26 26 PRO HD2 H 3.544 0.020 1 214 26 26 PRO HD3 H 3.544 0.020 1 215 26 26 PRO HG2 H 1.956 0.020 1 216 26 26 PRO HG3 H 1.956 0.020 1 217 26 26 PRO CA C 62.337 0.400 1 218 26 26 PRO CB C 29.522 0.400 1 219 26 26 PRO CD C 49.211 0.400 1 220 26 26 PRO CG C 25.772 0.400 1 221 27 27 GLY H H 8.315 0.020 1 222 27 27 GLY HA2 H 4.779 0.020 2 223 27 27 GLY HA3 H 3.265 0.020 2 224 27 27 GLY CA C 42.648 0.400 1 225 27 27 GLY N N 108.273 0.400 1 226 28 28 VAL H H 7.961 0.020 1 227 28 28 VAL HA H 3.962 0.020 1 228 28 28 VAL HB H 2.297 0.020 1 229 28 28 VAL HG1 H 0.530 0.020 2 230 28 28 VAL HG2 H 0.737 0.020 2 231 28 28 VAL CA C 61.399 0.400 1 232 28 28 VAL CB C 29.522 0.400 1 233 28 28 VAL CG1 C 20.146 0.400 1 234 28 28 VAL CG2 C 22.022 0.400 1 235 28 28 VAL N N 115.979 0.400 1 236 29 29 GLN H H 9.140 0.020 1 237 29 29 GLN HA H 4.234 0.020 1 238 29 29 GLN HB2 H 1.880 0.020 1 239 29 29 GLN HB3 H 1.880 0.020 1 240 29 29 GLN HG2 H 2.085 0.020 1 241 29 29 GLN HG3 H 2.085 0.020 1 242 29 29 GLN CA C 54.833 0.400 1 243 29 29 GLN CB C 27.647 0.400 1 244 29 29 GLN CG C 32.335 0.400 1 245 29 29 GLN N N 124.365 0.400 1 246 30 30 SER H H 7.653 0.020 1 247 30 30 SER HA H 4.455 0.020 1 248 30 30 SER HB2 H 3.719 0.020 1 249 30 30 SER HB3 H 3.719 0.020 1 250 30 30 SER CA C 55.774 0.400 1 251 30 30 SER CB C 62.337 0.400 1 252 30 30 SER N N 106.007 0.400 1 253 31 31 ALA H H 9.429 0.020 1 254 31 31 ALA HA H 4.891 0.020 1 255 31 31 ALA HB H 1.038 0.020 1 256 31 31 ALA CA C 49.211 0.400 1 257 31 31 ALA CB C 21.084 0.400 1 258 31 31 ALA N N 120.965 0.400 1 259 32 32 LEU H H 8.427 0.020 1 260 32 32 LEU HA H 4.575 0.020 1 261 32 32 LEU HB2 H 1.546 0.020 1 262 32 32 LEU HB3 H 1.546 0.020 1 263 32 32 LEU HD1 H 0.732 0.020 1 264 32 32 LEU HG H 1.452 0.020 1 265 32 32 LEU CA C 52.024 0.400 1 266 32 32 LEU CB C 41.710 0.400 1 267 32 32 LEU CD1 C 22.022 0.400 1 268 32 32 LEU N N 119.605 0.400 1 269 33 33 VAL H H 8.858 0.020 1 270 33 33 VAL HA H 4.547 0.020 1 271 33 33 VAL HB H 1.880 0.020 1 272 33 33 VAL HG1 H 0.721 0.020 2 273 33 33 VAL HG2 H 0.589 0.020 2 274 33 33 VAL CA C 58.587 0.400 1 275 33 33 VAL CB C 31.392 0.400 1 276 33 33 VAL CG1 C 16.571 0.400 1 277 33 33 VAL CG2 C 18.270 0.400 1 278 33 33 VAL N N 123.005 0.400 1 279 34 34 SER H H 8.590 0.020 1 280 34 34 SER HA H 4.779 0.020 1 281 34 34 SER HB2 H 3.639 0.020 1 282 34 34 SER HB3 H 3.639 0.020 1 283 34 34 SER CA C 52.961 0.400 1 284 34 34 SER CB C 61.399 0.400 1 285 34 34 SER N N 116.886 0.400 1 286 35 35 TYR H H 9.361 0.020 1 287 35 35 TYR HA H 4.586 0.020 1 288 35 35 TYR HB2 H 3.132 0.020 2 289 35 35 TYR HB3 H 3.049 0.020 2 290 35 35 TYR HD1 H 6.795 0.020 1 291 35 35 TYR HD2 H 6.795 0.020 1 292 35 35 TYR HE1 H 6.986 0.020 1 293 35 35 TYR HE2 H 6.986 0.020 1 294 35 35 TYR CA C 58.587 0.400 1 295 35 35 TYR CB C 33.272 0.400 1 296 35 35 TYR N N 124.138 0.400 1 297 36 36 PRO HA H 3.366 0.020 1 298 36 36 PRO HB2 H 2.028 0.020 2 299 36 36 PRO HB3 H 1.445 0.020 2 300 36 36 PRO HD2 H 3.816 0.020 1 301 36 36 PRO HD3 H 3.816 0.020 1 302 36 36 PRO HG2 H 1.892 0.020 2 303 36 36 PRO HG3 H 1.692 0.020 2 304 36 36 PRO CA C 63.275 0.400 1 305 36 36 PRO CB C 29.522 0.400 1 306 36 36 PRO CD C 48.273 0.400 1 307 36 36 PRO CG C 25.772 0.400 1 308 37 37 LYS H H 7.357 0.020 1 309 37 37 LYS HA H 4.124 0.020 1 310 37 37 LYS HB2 H 1.754 0.020 2 311 37 37 LYS HB3 H 1.519 0.020 2 312 37 37 LYS HD2 H 1.493 0.020 1 313 37 37 LYS HD3 H 1.493 0.020 1 314 37 37 LYS HG2 H 1.203 0.020 1 315 37 37 LYS HG3 H 1.203 0.020 1 316 37 37 LYS CA C 53.899 0.400 1 317 37 37 LYS CB C 31.397 0.400 1 318 37 37 LYS N N 106.687 0.400 1 319 38 38 GLY H H 7.972 0.020 1 320 38 38 GLY HA2 H 3.935 0.020 2 321 38 38 GLY HA3 H 3.549 0.020 2 322 38 38 GLY CA C 44.523 0.400 1 323 38 38 GLY N N 107.140 0.400 1 324 39 39 THR H H 7.551 0.020 1 325 39 39 THR HA H 5.301 0.020 1 326 39 39 THR HB H 4.071 0.020 1 327 39 39 THR HG1 H 6.854 0.020 1 328 39 39 THR HG2 H 0.997 0.020 1 329 39 39 THR CA C 56.712 0.400 1 330 39 39 THR CG2 C 20.146 0.400 1 331 39 39 THR N N 103.287 0.400 1 332 40 40 ALA H H 8.669 0.020 1 333 40 40 ALA HA H 5.230 0.020 1 334 40 40 ALA HB H 0.998 0.020 1 335 40 40 ALA CA C 48.273 0.400 1 336 40 40 ALA CB C 22.022 0.400 1 337 40 40 ALA N N 115.752 0.400 1 338 41 41 GLN H H 8.860 0.020 1 339 41 41 GLN HA H 4.606 0.020 1 340 41 41 GLN HB2 H 1.863 0.020 1 341 41 41 GLN HB3 H 1.863 0.020 1 342 41 41 GLN HG2 H 1.935 0.020 1 343 41 41 GLN HG3 H 1.935 0.020 1 344 41 41 GLN CA C 52.961 0.400 1 345 41 41 GLN CB C 29.522 0.400 1 346 41 41 GLN CG C 31.392 0.400 1 347 41 41 GLN N N 116.886 0.400 1 348 42 42 LEU H H 9.195 0.020 1 349 42 42 LEU HA H 5.183 0.020 1 350 42 42 LEU HB2 H 1.426 0.020 1 351 42 42 LEU HB3 H 1.426 0.020 1 352 42 42 LEU HD1 H 0.767 0.020 2 353 42 42 LEU HD2 H 0.718 0.020 2 354 42 42 LEU HG H 1.361 0.020 1 355 42 42 LEU CA C 52.024 0.400 1 356 42 42 LEU CB C 43.586 0.400 1 357 42 42 LEU CD1 C 16.804 0.400 1 358 42 42 LEU CD2 C 24.834 0.400 1 359 42 42 LEU CG C 25.772 0.400 1 360 42 42 LEU N N 121.872 0.400 1 361 43 43 ALA H H 8.183 0.020 1 362 43 43 ALA HA H 4.794 0.020 1 363 43 43 ALA HB H 1.277 0.020 1 364 43 43 ALA CA C 49.211 0.400 1 365 43 43 ALA CB C 17.334 0.400 1 366 43 43 ALA N N 122.325 0.400 1 367 44 44 ILE H H 8.373 0.020 1 368 44 44 ILE HA H 5.323 0.020 1 369 44 44 ILE HB H 1.716 0.020 1 370 44 44 ILE HD1 H 0.684 0.020 1 371 44 44 ILE HG12 H 1.036 0.020 1 372 44 44 ILE HG13 H 1.036 0.020 1 373 44 44 ILE HG2 H 0.772 0.020 1 374 44 44 ILE CA C 55.773 0.400 1 375 44 44 ILE CB C 38.898 0.400 1 376 44 44 ILE CD1 C 11.708 0.400 1 377 44 44 ILE CG2 C 17.334 0.400 1 378 44 44 ILE N N 112.806 0.400 1 379 45 45 VAL H H 8.859 0.020 1 380 45 45 VAL HA H 4.221 0.020 1 381 45 45 VAL HB H 1.882 0.020 1 382 45 45 VAL HG1 H 0.921 0.020 2 383 45 45 VAL HG2 H 0.933 0.020 2 384 45 45 VAL CA C 58.587 0.400 1 385 45 45 VAL CB C 30.460 0.400 1 386 45 45 VAL CG1 C 18.740 0.400 1 387 45 45 VAL N N 120.002 0.400 1 388 46 46 PRO HA H 4.224 0.020 1 389 46 46 PRO HB2 H 2.214 0.020 2 390 46 46 PRO HB3 H 1.784 0.020 2 391 46 46 PRO HD2 H 3.915 0.020 2 392 46 46 PRO HD3 H 3.579 0.020 2 393 46 46 PRO HG2 H 2.039 0.020 1 394 46 46 PRO HG3 H 2.039 0.020 1 395 46 46 PRO CA C 62.337 0.400 1 396 46 46 PRO CB C 29.522 0.400 1 397 46 46 PRO CD C 49.211 0.400 1 398 46 46 PRO CG C 25.772 0.400 1 399 47 47 GLY H H 8.780 0.020 1 400 47 47 GLY HA2 H 4.261 0.020 2 401 47 47 GLY HA3 H 3.477 0.020 2 402 47 47 GLY CA C 42.648 0.400 1 403 47 47 GLY N N 108.953 0.400 1 404 48 48 THR H H 7.686 0.020 1 405 48 48 THR HA H 3.844 0.020 1 406 48 48 THR HB H 3.833 0.020 1 407 48 48 THR HG1 H 6.260 0.020 1 408 48 48 THR HG2 H 1.049 0.020 1 409 48 48 THR CA C 62.337 0.400 1 410 48 48 THR CB C 67.025 0.400 1 411 48 48 THR CG2 C 18.271 0.400 1 412 48 48 THR N N 115.753 0.400 1 413 49 49 SER H H 8.814 0.020 1 414 49 49 SER HA H 4.599 0.020 1 415 49 49 SER HB2 H 3.314 0.020 1 416 49 49 SER HB3 H 3.314 0.020 1 417 49 49 SER CA C 53.899 0.400 1 418 49 49 SER CB C 62.337 0.400 1 419 49 49 SER N N 120.059 0.400 1 420 50 50 PRO HA H 4.103 0.020 1 421 50 50 PRO HB2 H 2.205 0.020 2 422 50 50 PRO HB3 H 1.977 0.020 2 423 50 50 PRO HD2 H 4.035 0.020 1 424 50 50 PRO HD3 H 4.035 0.020 1 425 50 50 PRO HG2 H 1.860 0.020 1 426 50 50 PRO HG3 H 1.860 0.020 1 427 50 50 PRO CA C 63.275 0.400 1 428 50 50 PRO CB C 30.460 0.400 1 429 50 50 PRO CD C 49.211 0.400 1 430 50 50 PRO CG C 25.772 0.400 1 431 51 51 ASP H H 7.759 0.020 1 432 51 51 ASP HA H 4.387 0.020 1 433 51 51 ASP HB2 H 2.558 0.020 2 434 51 51 ASP HB3 H 2.344 0.020 2 435 51 51 ASP CA C 53.899 0.400 1 436 51 51 ASP CB C 37.960 0.400 1 437 51 51 ASP N N 111.900 0.400 1 438 52 52 ALA H H 7.606 0.020 1 439 52 52 ALA HA H 4.094 0.020 1 440 52 52 ALA HB H 1.432 0.020 1 441 52 52 ALA CA C 52.024 0.400 1 442 52 52 ALA CB C 16.396 0.400 1 443 52 52 ALA N N 117.792 0.400 1 444 53 53 LEU H H 7.412 0.020 1 445 53 53 LEU HA H 3.867 0.020 1 446 53 53 LEU HB2 H 2.142 0.020 2 447 53 53 LEU HB3 H 1.063 0.020 2 448 53 53 LEU HD1 H 0.713 0.020 2 449 53 53 LEU HD2 H 0.548 0.020 2 450 53 53 LEU HG H 1.956 0.020 1 451 53 53 LEU CA C 54.836 0.400 1 452 53 53 LEU CB C 39.835 0.400 1 453 53 53 LEU CD1 C 23.194 0.400 1 454 53 53 LEU CD2 C 21.084 0.400 1 455 53 53 LEU CG C 23.897 0.400 1 456 53 53 LEU N N 111.900 0.400 1 457 54 54 THR H H 8.093 0.020 1 458 54 54 THR HA H 3.638 0.020 1 459 54 54 THR HB H 4.278 0.020 1 460 54 54 THR HG1 H 5.448 0.020 1 461 54 54 THR HG2 H 1.061 0.020 1 462 54 54 THR CA C 63.275 0.400 1 463 54 54 THR CB C 65.150 0.400 1 464 54 54 THR CG2 C 20.146 0.400 1 465 54 54 THR N N 104.647 0.400 1 466 55 55 ALA H H 8.090 0.020 1 467 55 55 ALA HA H 4.122 0.020 1 468 55 55 ALA HB H 1.401 0.020 1 469 55 55 ALA CA C 52.961 0.400 1 470 55 55 ALA N N 121.419 0.400 1 471 56 56 ALA H H 7.395 0.020 1 472 56 56 ALA HA H 4.019 0.020 1 473 56 56 ALA HB H 1.283 0.020 1 474 56 56 ALA CA C 52.024 0.400 1 475 56 56 ALA CB C 15.459 0.400 1 476 56 56 ALA N N 116.659 0.400 1 477 57 57 VAL H H 7.100 0.020 1 478 57 57 VAL HA H 3.451 0.020 1 479 57 57 VAL HB H 1.953 0.020 1 480 57 57 VAL HG1 H 0.869 0.020 2 481 57 57 VAL HG2 H 0.832 0.020 2 482 57 57 VAL CA C 64.212 0.400 1 483 57 57 VAL CB C 29.522 0.400 1 484 57 57 VAL CG1 C 22.022 0.400 1 485 57 57 VAL CG2 C 21.084 0.400 1 486 57 57 VAL N N 110.993 0.400 1 487 58 58 ALA H H 8.184 0.020 1 488 58 58 ALA HA H 4.661 0.020 1 489 58 58 ALA HB H 1.456 0.020 1 490 58 58 ALA CA C 52.024 0.400 1 491 58 58 ALA CB C 15.459 0.400 1 492 58 58 ALA N N 118.925 0.400 1 493 59 59 GLY H H 8.006 0.020 1 494 59 59 GLY HA2 H 3.814 0.020 1 495 59 59 GLY HA3 H 3.814 0.020 1 496 59 59 GLY CA C 44.523 0.400 1 497 59 59 GLY N N 101.701 0.400 1 498 60 60 LEU H H 7.287 0.020 1 499 60 60 LEU HA H 4.188 0.020 1 500 60 60 LEU HB2 H 1.710 0.020 2 501 60 60 LEU HB3 H 1.514 0.020 2 502 60 60 LEU HD1 H 0.827 0.020 2 503 60 60 LEU HD2 H 0.707 0.020 2 504 60 60 LEU HG H 1.641 0.020 1 505 60 60 LEU CA C 52.024 0.400 1 506 60 60 LEU CB C 41.710 0.400 1 507 60 60 LEU CD2 C 21.084 0.400 1 508 60 60 LEU CG C 24.834 0.400 1 509 60 60 LEU N N 113.939 0.400 1 510 61 61 GLY H H 3.674 0.020 1 511 61 61 GLY HA2 H 3.878 0.020 2 512 61 61 GLY HA3 H 3.457 0.020 2 513 61 61 GLY CA C 42.648 0.400 1 514 61 61 GLY N N 42.648 0.400 1 515 62 62 TYR H H 6.704 0.020 1 516 62 62 TYR HA H 4.965 0.020 1 517 62 62 TYR HB2 H 3.325 0.020 2 518 62 62 TYR HB3 H 2.283 0.020 2 519 62 62 TYR HD1 H 6.596 0.020 1 520 62 62 TYR HD2 H 6.596 0.020 1 521 62 62 TYR HE1 H 6.746 0.020 1 522 62 62 TYR HE2 H 6.746 0.020 1 523 62 62 TYR CA C 52.018 0.400 1 524 62 62 TYR CB C 37.022 0.400 1 525 62 62 TYR N N 114.846 0.400 1 526 63 63 LYS H H 8.005 0.020 1 527 63 63 LYS HA H 4.669 0.020 1 528 63 63 LYS HB2 H 1.629 0.020 1 529 63 63 LYS HB3 H 1.629 0.020 1 530 63 63 LYS HD2 H 1.589 0.020 1 531 63 63 LYS HD3 H 1.589 0.020 1 532 63 63 LYS HE2 H 2.829 0.020 1 533 63 63 LYS HE3 H 2.829 0.020 1 534 63 63 LYS HG2 H 1.257 0.020 1 535 63 63 LYS HG3 H 1.257 0.020 1 536 63 63 LYS CA C 52.961 0.400 1 537 63 63 LYS CB C 33.272 0.400 1 538 63 63 LYS CD C 26.709 0.400 1 539 63 63 LYS CE C 39.835 0.400 1 540 63 63 LYS N N 114.166 0.400 1 541 64 64 ALA H H 8.999 0.020 1 542 64 64 ALA HA H 5.665 0.020 1 543 64 64 ALA HB H 1.164 0.020 1 544 64 64 ALA CA C 47.336 0.400 1 545 64 64 ALA CB C 21.084 0.400 1 546 64 64 ALA N N 122.325 0.400 1 547 65 65 THR H H 8.633 0.020 1 548 65 65 THR HA H 4.453 0.020 1 549 65 65 THR HB H 3.978 0.020 1 550 65 65 THR HG1 H 8.031 0.020 1 551 65 65 THR HG2 H 1.106 0.020 1 552 65 65 THR CA C 57.649 0.400 1 553 65 65 THR CG2 C 20.146 0.400 1 554 65 65 THR N N 108.500 0.400 1 555 66 66 LEU H H 8.682 0.020 1 556 66 66 LEU HA H 4.384 0.020 1 557 66 66 LEU HB2 H 1.655 0.020 2 558 66 66 LEU HB3 H 1.453 0.020 2 559 66 66 LEU HD1 H 0.792 0.020 1 560 66 66 LEU HD2 H 0.792 0.020 1 561 66 66 LEU HG H 1.587 0.020 1 562 66 66 LEU CA C 53.899 0.400 1 563 66 66 LEU CB C 39.834 0.400 1 564 66 66 LEU N N 121.645 0.400 1 565 67 67 ALA H H 8.446 0.020 1 566 67 67 ALA HA H 4.447 0.020 1 567 67 67 ALA HB H 1.179 0.020 1 568 67 67 ALA CA C 49.211 0.400 1 569 67 67 ALA CB C 19.209 0.400 1 570 67 67 ALA N N 123.458 0.400 1 571 68 68 ASP H H 8.224 0.020 1 572 68 68 ASP HA H 4.530 0.020 1 573 68 68 ASP HB2 H 2.623 0.020 2 574 68 68 ASP HB3 H 2.470 0.020 2 575 68 68 ASP CA C 52.024 0.400 1 576 68 68 ASP CB C 39.833 0.400 1 577 68 68 ASP N N 115.526 0.400 1 578 69 69 ALA H H 7.775 0.020 1 579 69 69 ALA HA H 3.837 0.020 1 580 69 69 ALA HB H 1.184 0.020 1 581 69 69 ALA N N 124.365 0.400 1 stop_ save_