data_16208 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NmerAHg ; _BMRB_accession_number 16208 _BMRB_flat_file_name bmr16208.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 the Hg-bound form of NmerA, 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" 349 "13C chemical shifts" 176 "15N chemical shifts" 60 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 16207 'NmerA apo form' 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 NmerAHg _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NmerA $NmerA Hg $HG 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 other bound' _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 16207 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_ ############# # Ligands # ############# save_HG _Saveframe_category ligand _Mol_type non-polymer _Name_common "HG (MERCURY (II) ION)" _BMRB_code . _PDB_code HG _Molecular_mass 200.590 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 19:24:32 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HG HG HG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NmerA 1 mM '[U-100% 13C; U-100% 15N]' $HG 1 mM 'natural abundance' '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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101 $entry_citation $entry_citation 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 4.527 0.020 1 2 2 2 THR HB H 3.802 0.020 1 3 2 2 THR HG1 H 6.846 0.020 1 4 2 2 THR HG2 H 1.106 0.020 1 5 3 3 HIS H H 8.941 0.020 1 6 3 3 HIS HA H 5.346 0.020 1 7 3 3 HIS HB2 H 3.049 0.020 2 8 3 3 HIS HB3 H 2.952 0.020 2 9 3 3 HIS CA C 52.961 0.400 1 10 3 3 HIS CB C 30.460 0.400 1 11 3 3 HIS N N 122.777 0.400 1 12 4 4 LEU H H 8.930 0.020 1 13 4 4 LEU HA H 5.183 0.020 1 14 4 4 LEU HB2 H 1.422 0.020 2 15 4 4 LEU HB3 H 1.216 0.020 2 16 4 4 LEU HD1 H 0.584 0.020 2 17 4 4 LEU HD2 H 0.595 0.020 2 18 4 4 LEU HG H 1.412 0.020 1 19 4 4 LEU CA C 51.085 0.400 1 20 4 4 LEU CB C 43.585 0.400 1 21 4 4 LEU CD1 C 23.897 0.400 1 22 4 4 LEU CD2 C 22.020 0.400 1 23 4 4 LEU CG C 24.833 0.400 1 24 4 4 LEU N N 115.973 0.400 1 25 5 5 LYS H H 8.972 0.020 1 26 5 5 LYS HA H 4.703 0.020 1 27 5 5 LYS HB2 H 1.762 0.020 2 28 5 5 LYS HB3 H 1.565 0.020 2 29 5 5 LYS HD2 H 1.550 0.020 1 30 5 5 LYS HD3 H 1.550 0.020 1 31 5 5 LYS HE2 H 2.912 0.020 1 32 5 5 LYS HE3 H 2.912 0.020 1 33 5 5 LYS HG2 H 1.256 0.020 1 34 5 5 LYS HG3 H 1.256 0.020 1 35 5 5 LYS CA C 53.899 0.400 1 36 5 5 LYS CB C 31.397 0.400 1 37 5 5 LYS CD C 26.704 0.400 1 38 5 5 LYS CE C 39.830 0.400 1 39 5 5 LYS CG C 17.543 0.400 1 40 5 5 LYS N N 119.600 0.400 1 41 6 6 ILE H H 8.593 0.020 1 42 6 6 ILE HA H 5.051 0.020 1 43 6 6 ILE HB H 1.257 0.020 1 44 6 6 ILE HD1 H 0.641 0.020 1 45 6 6 ILE HG12 H 1.272 0.020 1 46 6 6 ILE HG13 H 1.272 0.020 1 47 6 6 ILE HG2 H 0.840 0.020 1 48 6 6 ILE CA C 56.711 0.400 1 49 6 6 ILE CB C 38.898 0.400 1 50 6 6 ILE CD1 C 15.459 0.400 1 51 6 6 ILE CG1 C 25.772 0.400 1 52 6 6 ILE N N 121.413 0.400 1 53 7 7 THR H H 9.213 0.020 1 54 7 7 THR HA H 4.594 0.020 1 55 7 7 THR HB H 4.026 0.020 1 56 7 7 THR HG1 H 8.948 0.020 1 57 7 7 THR HG2 H 1.110 0.020 1 58 7 7 THR CA C 58.587 0.400 1 59 7 7 THR CG2 C 19.209 0.400 1 60 7 7 THR N N 119.373 0.400 1 61 8 8 GLY HA2 H 4.652 0.020 2 62 8 8 GLY HA3 H 3.586 0.020 2 63 8 8 GLY CA C 42.646 0.400 1 64 9 9 MET H H 8.533 0.020 1 65 9 9 MET HA H 3.950 0.020 1 66 9 9 MET HB2 H 2.567 0.020 2 67 9 9 MET HB3 H 1.513 0.020 2 68 9 9 MET HE H 1.398 0.020 1 69 9 9 MET HG2 H 2.006 0.020 2 70 9 9 MET HG3 H 1.215 0.020 2 71 9 9 MET CA C 55.768 0.400 1 72 9 9 MET CB C 33.270 0.400 1 73 9 9 MET CG C 29.518 0.400 1 74 9 9 MET N N 114.387 0.400 1 75 10 10 THR H H 8.110 0.020 1 76 10 10 THR HA H 4.516 0.020 1 77 10 10 THR HB H 4.358 0.020 1 78 10 10 THR HG2 H 1.174 0.020 1 79 10 10 THR CA C 60.456 0.400 1 80 10 10 THR CG2 C 19.209 0.400 1 81 10 10 THR N N 106.000 0.400 1 82 11 11 CYS H H 6.833 0.020 1 83 11 11 CYS HA H 3.774 0.020 1 84 11 11 CYS HB2 H 3.618 0.020 2 85 11 11 CYS HB3 H 3.326 0.020 2 86 11 11 CYS CA C 54.831 0.400 1 87 11 11 CYS CB C 28.579 0.400 1 88 11 11 CYS N N 107.587 0.400 1 89 12 12 ASP H H 8.416 0.020 1 90 12 12 ASP HA H 4.196 0.020 1 91 12 12 ASP HB2 H 3.350 0.020 1 92 12 12 ASP HB3 H 3.350 0.020 1 93 12 12 ASP CA C 55.774 0.400 1 94 12 12 ASP N N 114.160 0.400 1 95 13 13 SER HA H 4.192 0.020 1 96 13 13 SER HB2 H 3.906 0.020 1 97 13 13 SER HB3 H 3.906 0.020 1 98 14 14 CYS H H 7.650 0.020 1 99 14 14 CYS HA H 4.195 0.020 1 100 14 14 CYS HB2 H 3.268 0.020 2 101 14 14 CYS HB3 H 3.102 0.020 2 102 14 14 CYS CA C 60.456 0.400 1 103 14 14 CYS CB C 29.516 0.400 1 104 14 14 CYS N N 114.613 0.400 1 105 15 15 ALA H H 7.068 0.020 1 106 15 15 ALA HA H 3.955 0.020 1 107 15 15 ALA HB H 1.378 0.020 1 108 15 15 ALA CA C 52.958 0.400 1 109 15 15 ALA CB C 16.396 0.400 1 110 15 15 ALA N N 116.880 0.400 1 111 16 16 ALA H H 7.429 0.020 1 112 16 16 ALA HA H 4.047 0.020 1 113 16 16 ALA HB H 1.359 0.020 1 114 16 16 ALA CA C 52.960 0.400 1 115 16 16 ALA CB C 15.459 0.400 1 116 16 16 ALA N N 115.973 0.400 1 117 17 17 HIS H H 7.369 0.020 1 118 17 17 HIS HA H 4.578 0.020 1 119 17 17 HIS HB2 H 3.408 0.020 2 120 17 17 HIS HB3 H 3.283 0.020 2 121 17 17 HIS HD2 H 6.215 0.020 1 122 17 17 HIS CA C 55.772 0.400 1 123 17 17 HIS CB C 27.641 0.400 1 124 17 17 HIS N N 113.484 0.400 1 125 18 18 VAL H H 7.964 0.020 1 126 18 18 VAL HA H 3.412 0.020 1 127 18 18 VAL HB H 2.125 0.020 1 128 18 18 VAL HG1 H 0.740 0.020 2 129 18 18 VAL HG2 H 0.990 0.020 2 130 18 18 VAL CA C 65.150 0.400 1 131 18 18 VAL CB C 29.522 0.400 1 132 18 18 VAL CG1 C 21.081 0.400 1 133 18 18 VAL CG2 C 22.957 0.400 1 134 18 18 VAL N N 116.200 0.400 1 135 19 19 LYS H H 8.330 0.020 1 136 19 19 LYS HA H 3.416 0.020 1 137 19 19 LYS HB2 H 1.928 0.020 2 138 19 19 LYS HB3 H 1.703 0.020 2 139 19 19 LYS HD2 H 1.762 0.020 2 140 19 19 LYS HD3 H 1.604 0.020 2 141 19 19 LYS HE2 H 3.171 0.020 2 142 19 19 LYS HE3 H 3.025 0.020 2 143 19 19 LYS HG2 H 1.473 0.020 2 144 19 19 LYS HG3 H 1.082 0.020 2 145 19 19 LYS CA C 58.585 0.400 1 146 19 19 LYS CB C 31.396 0.400 1 147 19 19 LYS CD C 28.579 0.400 1 148 19 19 LYS CE C 39.834 0.400 1 149 19 19 LYS CG C 22.016 0.400 1 150 19 19 LYS N N 116.880 0.400 1 151 20 20 GLU H H 7.805 0.020 1 152 20 20 GLU HA H 3.941 0.020 1 153 20 20 GLU HB2 H 2.016 0.020 1 154 20 20 GLU HB3 H 2.016 0.020 1 155 20 20 GLU HG2 H 2.343 0.020 2 156 20 20 GLU HG3 H 2.134 0.020 2 157 20 20 GLU CA C 56.711 0.400 1 158 20 20 GLU CB C 27.647 0.400 1 159 20 20 GLU CG C 34.210 0.400 1 160 20 20 GLU N N 112.120 0.400 1 161 21 21 ALA H H 7.695 0.020 1 162 21 21 ALA HA H 3.975 0.020 1 163 21 21 ALA HB H 1.347 0.020 1 164 21 21 ALA CA C 52.961 0.400 1 165 21 21 ALA CB C 17.334 0.400 1 166 21 21 ALA N N 115.523 0.400 1 167 22 22 LEU H H 8.320 0.020 1 168 22 22 LEU HA H 3.861 0.020 1 169 22 22 LEU HB2 H 1.749 0.020 2 170 22 22 LEU HB3 H 0.952 0.020 2 171 22 22 LEU HD1 H 0.737 0.020 2 172 22 22 LEU HD2 H 0.451 0.020 2 173 22 22 LEU HG H 1.560 0.020 1 174 22 22 LEU CA C 55.668 0.400 1 175 22 22 LEU CB C 39.834 0.400 1 176 22 22 LEU CD2 C 24.834 0.400 1 177 22 22 LEU CG C 24.834 0.400 1 178 22 22 LEU N N 113.480 0.400 1 179 23 23 GLU H H 8.051 0.020 1 180 23 23 GLU HA H 3.704 0.020 1 181 23 23 GLU HB2 H 1.940 0.020 1 182 23 23 GLU HB3 H 1.940 0.020 1 183 23 23 GLU HG2 H 2.543 0.020 2 184 23 23 GLU HG3 H 1.813 0.020 2 185 23 23 GLU CA C 55.774 0.400 1 186 23 23 GLU CB C 26.709 0.400 1 187 23 23 GLU CG C 37.023 0.400 1 188 23 23 GLU N N 109.858 0.400 1 189 24 24 LYS H H 7.145 0.020 1 190 24 24 LYS HA H 4.204 0.020 1 191 24 24 LYS HB2 H 1.914 0.020 2 192 24 24 LYS HB3 H 1.719 0.020 2 193 24 24 LYS HD2 H 1.583 0.020 1 194 24 24 LYS HD3 H 1.583 0.020 1 195 24 24 LYS HE2 H 2.845 0.020 1 196 24 24 LYS HE3 H 2.845 0.020 1 197 24 24 LYS HG2 H 1.414 0.020 1 198 24 24 LYS HG3 H 1.414 0.020 1 199 24 24 LYS CA C 53.899 0.400 1 200 24 24 LYS CB C 31.397 0.400 1 201 24 24 LYS CD C 27.647 0.400 1 202 24 24 LYS CE C 39.835 0.400 1 203 24 24 LYS CG C 22.959 0.400 1 204 24 24 LYS N N 112.579 0.400 1 205 25 25 VAL H H 7.695 0.020 1 206 25 25 VAL HA H 4.004 0.020 1 207 25 25 VAL HB H 2.270 0.020 1 208 25 25 VAL HG1 H 0.742 0.020 2 209 25 25 VAL HG2 H 0.955 0.020 2 210 25 25 VAL CA C 59.524 0.400 1 211 25 25 VAL CB C 30.460 0.400 1 212 25 25 VAL CG1 C 18.270 0.400 1 213 25 25 VAL CG2 C 21.084 0.400 1 214 25 25 VAL N N 121.872 0.400 1 215 26 26 PRO HA H 4.111 0.020 1 216 26 26 PRO HB2 H 2.184 0.020 2 217 26 26 PRO HB3 H 1.823 0.020 2 218 26 26 PRO HD2 H 3.543 0.020 1 219 26 26 PRO HD3 H 3.543 0.020 1 220 26 26 PRO HG2 H 1.956 0.020 1 221 26 26 PRO HG3 H 1.956 0.020 1 222 26 26 PRO CA C 62.337 0.400 1 223 26 26 PRO CB C 29.522 0.400 1 224 26 26 PRO CD C 49.211 0.400 1 225 26 26 PRO CG C 25.772 0.400 1 226 27 27 GLY H H 8.311 0.020 1 227 27 27 GLY HA2 H 4.780 0.020 2 228 27 27 GLY HA3 H 3.266 0.020 2 229 27 27 GLY CA C 42.647 0.400 1 230 27 27 GLY N N 108.273 0.400 1 231 28 28 VAL H H 7.976 0.020 1 232 28 28 VAL HA H 3.963 0.020 1 233 28 28 VAL HB H 2.297 0.020 1 234 28 28 VAL HG1 H 0.530 0.020 2 235 28 28 VAL HG2 H 0.731 0.020 2 236 28 28 VAL CA C 61.398 0.400 1 237 28 28 VAL CB C 29.522 0.400 1 238 28 28 VAL CG1 C 20.146 0.400 1 239 28 28 VAL CG2 C 22.020 0.400 1 240 28 28 VAL N N 116.823 0.400 1 241 29 29 GLN H H 9.138 0.020 1 242 29 29 GLN HA H 4.232 0.020 1 243 29 29 GLN HB2 H 1.887 0.020 1 244 29 29 GLN HB3 H 1.887 0.020 1 245 29 29 GLN HG2 H 2.085 0.020 1 246 29 29 GLN HG3 H 2.085 0.020 1 247 29 29 GLN CA C 54.833 0.400 1 248 29 29 GLN CB C 27.644 0.400 1 249 29 29 GLN CG C 32.335 0.400 1 250 29 29 GLN N N 124.133 0.400 1 251 30 30 SER H H 7.664 0.020 1 252 30 30 SER HA H 4.455 0.020 1 253 30 30 SER HB2 H 3.719 0.020 1 254 30 30 SER HB3 H 3.719 0.020 1 255 30 30 SER HG H 6.393 0.020 1 256 30 30 SER CA C 55.774 0.400 1 257 30 30 SER CB C 62.337 0.400 1 258 30 30 SER N N 106.007 0.400 1 259 31 31 ALA H H 9.396 0.020 1 260 31 31 ALA HA H 4.891 0.020 1 261 31 31 ALA HB H 1.041 0.020 1 262 31 31 ALA CA C 49.210 0.400 1 263 31 31 ALA CB C 21.084 0.400 1 264 31 31 ALA N N 121.187 0.400 1 265 32 32 LEU H H 8.465 0.020 1 266 32 32 LEU HA H 4.575 0.020 1 267 32 32 LEU HB2 H 1.546 0.020 1 268 32 32 LEU HB3 H 1.546 0.020 1 269 32 32 LEU HD1 H 0.732 0.020 1 270 32 32 LEU HG H 1.452 0.020 1 271 32 32 LEU CA C 52.024 0.400 1 272 32 32 LEU CB C 41.710 0.400 1 273 32 32 LEU CD1 C 22.022 0.400 1 274 32 32 LEU N N 119.827 0.400 1 275 33 33 VAL H H 8.838 0.020 1 276 33 33 VAL HA H 4.509 0.020 1 277 33 33 VAL HB H 1.937 0.020 1 278 33 33 VAL HG1 H 0.729 0.020 2 279 33 33 VAL HG2 H 0.596 0.020 2 280 33 33 VAL CA C 58.587 0.400 1 281 33 33 VAL CB C 30.767 0.400 1 282 33 33 VAL CG1 C 16.569 0.400 1 283 33 33 VAL CG2 C 18.268 0.400 1 284 33 33 VAL N N 123.004 0.400 1 285 34 34 SER H H 8.634 0.020 1 286 34 34 SER HA H 4.779 0.020 1 287 34 34 SER HB2 H 3.639 0.020 1 288 34 34 SER HB3 H 3.639 0.020 1 289 34 34 SER CA C 52.961 0.400 1 290 34 34 SER CB C 61.399 0.400 1 291 34 34 SER N N 116.886 0.400 1 292 35 35 TYR H H 9.414 0.020 1 293 35 35 TYR HA H 4.579 0.020 1 294 35 35 TYR HB2 H 3.135 0.020 2 295 35 35 TYR HB3 H 3.049 0.020 2 296 35 35 TYR HD1 H 6.818 0.020 1 297 35 35 TYR HD2 H 6.818 0.020 1 298 35 35 TYR HE1 H 6.986 0.020 1 299 35 35 TYR HE2 H 6.986 0.020 1 300 35 35 TYR CA C 58.587 0.400 1 301 35 35 TYR CB C 33.272 0.400 1 302 35 35 TYR N N 123.907 0.400 1 303 36 36 PRO HA H 3.374 0.020 1 304 36 36 PRO HB2 H 2.028 0.020 2 305 36 36 PRO HB3 H 1.444 0.020 2 306 36 36 PRO HD2 H 3.738 0.020 1 307 36 36 PRO HD3 H 3.738 0.020 1 308 36 36 PRO HG2 H 1.892 0.020 2 309 36 36 PRO HG3 H 1.692 0.020 2 310 36 36 PRO CA C 63.275 0.400 1 311 36 36 PRO CB C 29.522 0.400 1 312 36 36 PRO CD C 48.273 0.400 1 313 36 36 PRO CG C 25.772 0.400 1 314 37 37 LYS H H 7.339 0.020 1 315 37 37 LYS HA H 4.122 0.020 1 316 37 37 LYS HB2 H 1.756 0.020 2 317 37 37 LYS HB3 H 1.516 0.020 2 318 37 37 LYS HD2 H 1.458 0.020 1 319 37 37 LYS HD3 H 1.458 0.020 1 320 37 37 LYS HE2 H 2.803 0.020 1 321 37 37 LYS HE3 H 2.803 0.020 1 322 37 37 LYS HG2 H 1.203 0.020 1 323 37 37 LYS HG3 H 1.203 0.020 1 324 37 37 LYS CA C 53.899 0.400 1 325 37 37 LYS CB C 31.394 0.400 1 326 37 37 LYS CD C 26.704 0.400 1 327 37 37 LYS CG C 23.891 0.400 1 328 37 37 LYS N N 106.687 0.400 1 329 38 38 GLY H H 7.924 0.020 1 330 38 38 GLY HA2 H 3.935 0.020 2 331 38 38 GLY HA3 H 3.549 0.020 2 332 38 38 GLY CA C 44.523 0.400 1 333 38 38 GLY N N 107.140 0.400 1 334 39 39 THR H H 7.576 0.020 1 335 39 39 THR HA H 5.323 0.020 1 336 39 39 THR HB H 4.038 0.020 1 337 39 39 THR HG2 H 1.002 0.020 1 338 39 39 THR CA C 56.711 0.400 1 339 39 39 THR CG2 C 20.144 0.400 1 340 39 39 THR N N 103.286 0.400 1 341 40 40 ALA H H 8.744 0.020 1 342 40 40 ALA HA H 5.230 0.020 1 343 40 40 ALA HB H 0.999 0.020 1 344 40 40 ALA CA C 48.273 0.400 1 345 40 40 ALA CB C 22.020 0.400 1 346 40 40 ALA N N 116.200 0.400 1 347 41 41 GLN H H 8.869 0.020 1 348 41 41 GLN HA H 4.781 0.020 1 349 41 41 GLN HB2 H 1.867 0.020 1 350 41 41 GLN HB3 H 1.867 0.020 1 351 41 41 GLN HG2 H 2.024 0.020 1 352 41 41 GLN HG3 H 2.024 0.020 1 353 41 41 GLN CA C 52.961 0.400 1 354 41 41 GLN N N 117.333 0.400 1 355 42 42 LEU H H 9.211 0.020 1 356 42 42 LEU HA H 5.184 0.020 1 357 42 42 LEU HB2 H 1.423 0.020 1 358 42 42 LEU HB3 H 1.423 0.020 1 359 42 42 LEU HD1 H 0.771 0.020 2 360 42 42 LEU HD2 H 0.728 0.020 2 361 42 42 LEU HG H 1.356 0.020 1 362 42 42 LEU CA C 52.023 0.400 1 363 42 42 LEU CB C 43.586 0.400 1 364 42 42 LEU CD1 C 24.831 0.400 1 365 42 42 LEU CG C 25.770 0.400 1 366 42 42 LEU N N 122.093 0.400 1 367 43 43 ALA H H 8.200 0.020 1 368 43 43 ALA HA H 4.794 0.020 1 369 43 43 ALA HB H 1.276 0.020 1 370 43 43 ALA CA C 49.211 0.400 1 371 43 43 ALA CB C 17.334 0.400 1 372 43 43 ALA N N 122.325 0.400 1 373 44 44 ILE H H 8.355 0.020 1 374 44 44 ILE HA H 5.323 0.020 1 375 44 44 ILE HB H 1.714 0.020 1 376 44 44 ILE HD1 H 0.684 0.020 1 377 44 44 ILE HG12 H 1.036 0.020 1 378 44 44 ILE HG13 H 1.036 0.020 1 379 44 44 ILE HG2 H 0.772 0.020 1 380 44 44 ILE CA C 55.773 0.400 1 381 44 44 ILE CB C 38.898 0.400 1 382 44 44 ILE CD1 C 11.708 0.400 1 383 44 44 ILE CG2 C 17.334 0.400 1 384 44 44 ILE N N 113.027 0.400 1 385 45 45 VAL H H 8.824 0.020 1 386 45 45 VAL HA H 4.214 0.020 1 387 45 45 VAL HB H 1.882 0.020 1 388 45 45 VAL HG1 H 0.925 0.020 2 389 45 45 VAL HG2 H 0.933 0.020 2 390 45 45 VAL CA C 58.587 0.400 1 391 45 45 VAL CB C 30.459 0.400 1 392 45 45 VAL CG1 C 18.925 0.400 1 393 45 45 VAL N N 119.782 0.400 1 394 46 46 PRO HA H 4.224 0.020 1 395 46 46 PRO HB2 H 2.219 0.020 2 396 46 46 PRO HB3 H 1.784 0.020 2 397 46 46 PRO HD2 H 3.913 0.020 2 398 46 46 PRO HD3 H 3.581 0.020 2 399 46 46 PRO HG2 H 2.044 0.020 1 400 46 46 PRO HG3 H 2.044 0.020 1 401 46 46 PRO CA C 62.337 0.400 1 402 46 46 PRO CB C 29.522 0.400 1 403 46 46 PRO CD C 49.211 0.400 1 404 46 46 PRO CG C 25.772 0.400 1 405 47 47 GLY H H 8.840 0.020 1 406 47 47 GLY HA2 H 4.258 0.020 2 407 47 47 GLY HA3 H 3.477 0.020 2 408 47 47 GLY CA C 42.648 0.400 1 409 48 48 THR H H 7.713 0.020 1 410 48 48 THR HA H 3.838 0.020 1 411 48 48 THR HB H 3.826 0.020 1 412 48 48 THR HG1 H 6.228 0.020 1 413 48 48 THR HG2 H 1.056 0.020 1 414 48 48 THR CA C 62.337 0.400 1 415 48 48 THR CB C 67.025 0.400 1 416 48 48 THR CG2 C 18.266 0.400 1 417 48 48 THR N N 115.752 0.400 1 418 49 49 SER H H 8.830 0.020 1 419 49 49 SER HA H 4.599 0.020 1 420 49 49 SER HB2 H 3.314 0.020 1 421 49 49 SER HB3 H 3.314 0.020 1 422 49 49 SER CA C 53.899 0.400 1 423 49 49 SER CB C 62.337 0.400 1 424 49 49 SER N N 119.827 0.400 1 425 50 50 PRO HA H 4.104 0.020 1 426 50 50 PRO HB2 H 2.205 0.020 2 427 50 50 PRO HB3 H 1.977 0.020 2 428 50 50 PRO HD2 H 4.035 0.020 1 429 50 50 PRO HD3 H 4.035 0.020 1 430 50 50 PRO HG2 H 1.860 0.020 1 431 50 50 PRO HG3 H 1.860 0.020 1 432 50 50 PRO CA C 63.275 0.400 1 433 50 50 PRO CB C 30.460 0.400 1 434 50 50 PRO CD C 49.211 0.400 1 435 50 50 PRO CG C 25.772 0.400 1 436 51 51 ASP H H 7.791 0.020 1 437 51 51 ASP HA H 4.391 0.020 1 438 51 51 ASP HB2 H 2.558 0.020 2 439 51 51 ASP HB3 H 2.344 0.020 2 440 51 51 ASP CA C 53.899 0.400 1 441 51 51 ASP CB C 37.960 0.400 1 442 51 51 ASP N N 111.899 0.400 1 443 52 52 ALA H H 7.630 0.020 1 444 52 52 ALA HA H 4.095 0.020 1 445 52 52 ALA HB H 1.438 0.020 1 446 52 52 ALA CA C 52.024 0.400 1 447 52 52 ALA CB C 16.396 0.400 1 448 52 52 ALA N N 117.791 0.400 1 449 53 53 LEU H H 7.427 0.020 1 450 53 53 LEU HA H 3.868 0.020 1 451 53 53 LEU HB2 H 2.140 0.020 2 452 53 53 LEU HB3 H 1.054 0.020 2 453 53 53 LEU HD1 H 0.706 0.020 2 454 53 53 LEU HD2 H 0.540 0.020 2 455 53 53 LEU HG H 1.891 0.020 1 456 53 53 LEU CA C 54.835 0.400 1 457 53 53 LEU CB C 39.835 0.400 1 458 53 53 LEU CD1 C 23.194 0.400 1 459 53 53 LEU CD2 C 21.084 0.400 1 460 53 53 LEU CG C 23.897 0.400 1 461 53 53 LEU N N 111.900 0.400 1 462 54 54 THR H H 8.070 0.020 1 463 54 54 THR HA H 3.639 0.020 1 464 54 54 THR HB H 4.276 0.020 1 465 54 54 THR HG2 H 1.057 0.020 1 466 54 54 THR CA C 63.274 0.400 1 467 54 54 THR CB C 65.148 0.400 1 468 54 54 THR CG2 C 20.146 0.400 1 469 54 54 THR N N 104.646 0.400 1 470 55 55 ALA H H 8.061 0.020 1 471 55 55 ALA HA H 4.122 0.020 1 472 55 55 ALA HB H 1.395 0.020 1 473 55 55 ALA CA C 52.961 0.400 1 474 55 55 ALA CB C 16.391 0.400 1 475 55 55 ALA N N 121.187 0.400 1 476 56 56 ALA H H 7.423 0.020 1 477 56 56 ALA HA H 4.019 0.020 1 478 56 56 ALA HB H 1.283 0.020 1 479 56 56 ALA CA C 52.024 0.400 1 480 56 56 ALA CB C 15.459 0.400 1 481 56 56 ALA N N 116.659 0.400 1 482 57 57 VAL H H 7.132 0.020 1 483 57 57 VAL HA H 3.458 0.020 1 484 57 57 VAL HB H 1.954 0.020 1 485 57 57 VAL HG1 H 0.871 0.020 2 486 57 57 VAL HG2 H 0.832 0.020 2 487 57 57 VAL CA C 64.212 0.400 1 488 57 57 VAL CB C 29.520 0.400 1 489 57 57 VAL CG1 C 22.020 0.400 1 490 57 57 VAL CG2 C 21.084 0.400 1 491 57 57 VAL N N 110.533 0.400 1 492 58 58 ALA H H 8.212 0.020 1 493 58 58 ALA HA H 4.911 0.020 1 494 58 58 ALA HB H 1.457 0.020 1 495 58 58 ALA CA C 52.024 0.400 1 496 58 58 ALA CB C 15.457 0.400 1 497 58 58 ALA N N 119.373 0.400 1 498 59 59 GLY H H 8.018 0.020 1 499 59 59 GLY HA2 H 3.912 0.020 1 500 59 59 GLY HA3 H 3.912 0.020 1 501 59 59 GLY N N 101.699 0.400 1 502 60 60 LEU H H 7.305 0.020 1 503 60 60 LEU HA H 4.170 0.020 1 504 60 60 LEU HB2 H 1.656 0.020 2 505 60 60 LEU HB3 H 1.395 0.020 2 506 60 60 LEU HD1 H 0.802 0.020 2 507 60 60 LEU HD2 H 0.678 0.020 2 508 60 60 LEU HG H 1.647 0.020 1 509 60 60 LEU CA C 52.024 0.400 1 510 60 60 LEU CB C 40.767 0.400 1 511 60 60 LEU CD2 C 21.084 0.400 1 512 60 60 LEU CG C 24.833 0.400 1 513 60 60 LEU N N 113.939 0.400 1 514 61 61 GLY H H 7.760 0.020 1 515 61 61 GLY HA2 H 3.878 0.020 2 516 61 61 GLY HA3 H 3.457 0.020 2 517 61 61 GLY CA C 42.648 0.400 1 518 61 61 GLY N N 99.880 0.400 1 519 62 62 TYR H H 6.742 0.020 1 520 62 62 TYR HA H 4.998 0.020 1 521 62 62 TYR HB2 H 3.328 0.020 2 522 62 62 TYR HB3 H 2.287 0.020 2 523 62 62 TYR HD1 H 6.596 0.020 1 524 62 62 TYR HD2 H 6.596 0.020 1 525 62 62 TYR HE1 H 6.746 0.020 1 526 62 62 TYR HE2 H 6.746 0.020 1 527 62 62 TYR CA C 52.018 0.400 1 528 62 62 TYR CB C 37.022 0.400 1 529 62 62 TYR N N 114.846 0.400 1 530 63 63 LYS H H 8.029 0.020 1 531 63 63 LYS HA H 4.667 0.020 1 532 63 63 LYS HB2 H 1.629 0.020 1 533 63 63 LYS HB3 H 1.629 0.020 1 534 63 63 LYS HD2 H 1.548 0.020 1 535 63 63 LYS HD3 H 1.548 0.020 1 536 63 63 LYS HE2 H 2.806 0.020 1 537 63 63 LYS HE3 H 2.806 0.020 1 538 63 63 LYS HG2 H 1.268 0.020 1 539 63 63 LYS HG3 H 1.268 0.020 1 540 63 63 LYS CA C 52.961 0.400 1 541 63 63 LYS CB C 33.272 0.400 1 542 63 63 LYS CD C 26.709 0.400 1 543 63 63 LYS N N 114.387 0.400 1 544 64 64 ALA H H 8.886 0.020 1 545 64 64 ALA HA H 5.665 0.020 1 546 64 64 ALA HB H 1.170 0.020 1 547 64 64 ALA CA C 47.336 0.400 1 548 64 64 ALA CB C 21.083 0.400 1 549 64 64 ALA N N 122.093 0.400 1 550 65 65 THR H H 8.620 0.020 1 551 65 65 THR HA H 4.457 0.020 1 552 65 65 THR HB H 3.981 0.020 1 553 65 65 THR HG1 H 8.044 0.020 1 554 65 65 THR HG2 H 1.101 0.020 1 555 65 65 THR CA C 57.646 0.400 1 556 65 65 THR CB C 3.980 0.400 1 557 65 65 THR CG2 C 20.141 0.400 1 558 65 65 THR N N 108.720 0.400 1 559 66 66 LEU H H 8.657 0.020 1 560 66 66 LEU HA H 4.381 0.020 1 561 66 66 LEU HB2 H 1.657 0.020 2 562 66 66 LEU HB3 H 1.444 0.020 2 563 66 66 LEU HD1 H 0.762 0.020 1 564 66 66 LEU HD2 H 0.762 0.020 1 565 66 66 LEU HG H 1.636 0.020 1 566 66 66 LEU CA C 53.898 0.400 1 567 66 66 LEU CB C 39.834 0.400 1 568 66 66 LEU N N 121.645 0.400 1 569 67 67 ALA H H 8.433 0.020 1 570 67 67 ALA HA H 4.451 0.020 1 571 67 67 ALA HB H 1.199 0.020 1 572 67 67 ALA CA C 49.208 0.400 1 573 67 67 ALA CB C 19.204 0.400 1 574 67 67 ALA N N 123.227 0.400 1 575 68 68 ASP H H 8.233 0.020 1 576 68 68 ASP HA H 4.531 0.020 1 577 68 68 ASP HB2 H 2.614 0.020 2 578 68 68 ASP HB3 H 2.453 0.020 2 579 68 68 ASP CA C 52.024 0.400 1 580 68 68 ASP CB C 39.833 0.400 1 581 68 68 ASP N N 115.525 0.400 1 582 69 69 ALA H H 7.772 0.020 1 583 69 69 ALA HA H 3.511 0.020 1 584 69 69 ALA HB H 1.184 0.020 1 585 69 69 ALA N N 124.365 0.400 1 stop_ save_