data_7376 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments of the metal sensor CzrA in the apo-, Zn2- and DNA-bound (42 kDa) states ; _BMRB_accession_number 7376 _BMRB_flat_file_name bmr7376.str _Entry_type original _Submission_date 2007-03-16 _Accession_date 2007-03-16 _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 Arunkumar Alphonse I. . 2 Pennella Mario A. . 3 Kong Xiangming . . 4 David Giedroc P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 170 "13C chemical shifts" 350 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-31 update BMRB 'complete entry citation' 2007-08-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15177 'CzrA in apo form' 7377 'CzrA in complex with DNA' stop_ _Original_release_date 2007-03-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Resonance assignments of the metal sensor CzrA in the apo-, Zn2- and DNA-bound (42 kDa) states ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636838 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arunkumar Alphonse I. . 2 Pennella Mario A. . 3 Kong Xiangming . . 4 Giedroc David P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 99 _Page_last 101 _Year 2007 _Details . loop_ _Keyword NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name CzrA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label czra1 $CzrA_Chain czra2 $CzrA_Chain Zn1 $ZN zn2 $ZN stop_ _System_molecular_weight 42000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'DNA binding' 'transcriptional repressor' 'zinc homeostasis' stop_ _Database_query_date . _Details 'Homodimeric CzrA binds to two ZN(II) ions.' save_ ######################## # Monomeric polymers # ######################## save_CzrA_Chain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CzrA_Chain _Molecular_mass 11988.69 _Mol_thiol_state 'not present' loop_ _Biological_function 'transcriptional repressor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MAEQYSEINTDTLERVTEIF KALGDYNRIRIMELLSVSEA SVGHISHQLNLSQSNVSHQL KLLKSVHLVKAKRQGQSMIY SLDDIHVATMLKQAIHHANH PKESGL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 GLN 5 TYR 6 SER 7 GLU 8 ILE 9 ASN 10 THR 11 ASP 12 THR 13 LEU 14 GLU 15 ARG 16 VAL 17 THR 18 GLU 19 ILE 20 PHE 21 LYS 22 ALA 23 LEU 24 GLY 25 ASP 26 TYR 27 ASN 28 ARG 29 ILE 30 ARG 31 ILE 32 MET 33 GLU 34 LEU 35 LEU 36 SER 37 VAL 38 SER 39 GLU 40 ALA 41 SER 42 VAL 43 GLY 44 HIS 45 ILE 46 SER 47 HIS 48 GLN 49 LEU 50 ASN 51 LEU 52 SER 53 GLN 54 SER 55 ASN 56 VAL 57 SER 58 HIS 59 GLN 60 LEU 61 LYS 62 LEU 63 LEU 64 LYS 65 SER 66 VAL 67 HIS 68 LEU 69 VAL 70 LYS 71 ALA 72 LYS 73 ARG 74 GLN 75 GLY 76 GLN 77 SER 78 MET 79 ILE 80 TYR 81 SER 82 LEU 83 ASP 84 ASP 85 ILE 86 HIS 87 VAL 88 ALA 89 THR 90 MET 91 LEU 92 LYS 93 GLN 94 ALA 95 ILE 96 HIS 97 HIS 98 ALA 99 ASN 100 HIS 101 PRO 102 LYS 103 GLU 104 SER 105 GLY 106 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _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 Fri Oct 7 14:15:35 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 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 $CzrA_Chain 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $CzrA_Chain 'recombinant technology' . Escherichia coli BL21(DE3) 'pET 3d' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ZnCzrA_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CzrA_Chain 2 mM '[U-100% 13C; U-100% 15N]' $ZN 2.4 mM 'natural abundance' MES 10 mM '[U-100% 2H]' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ save_ZnCzrA_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CzrA_Chain 2 mM '[U-2H; U-15N]; [U-13C]-Ile,Leu,Val-methyl' $ZN 2.4 mM 'natural abundance' MES 10 mM '[U-100% 2H]' 'sodium chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address '(MARS)-Jung and Zweckstetter' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $ZnCzrA_sample_1 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $ZnCzrA_sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $ZnCzrA_sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $ZnCzrA_sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $ZnCzrA_sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $ZnCzrA_sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $ZnCzrA_sample_1 save_ save_2D_1H-15N_IPAP-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP-HSQC' _Sample_label $ZnCzrA_sample_1 save_ save_3D_1H-15N_NOESY-TROSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-TROSY' _Sample_label $ZnCzrA_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 1 mM pH 6.0 0.2 pH pressure 1 . atm temperature 313 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced using internal standard DSS' 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_1 _Saveframe_category assigned_chemical_shifts _Details ; TROSY offset: amide nitrogens: 0.75; amide protons: 0.10. ; loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '2D 1H-13C HMQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D HNCO' '2D 1H-15N IPAP-HSQC' '3D 1H-15N NOESY-TROSY' stop_ loop_ _Sample_label $ZnCzrA_sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name czra1 _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 ALA CA C 51.528 0.400 1 2 2 2 ALA CB C 18.910 0.400 1 3 3 3 GLU H H 8.660 0.020 1 4 3 3 GLU C C 176.132 0.400 1 5 3 3 GLU CA C 59.126 0.400 1 6 3 3 GLU CB C 28.842 0.400 1 7 3 3 GLU N N 120.962 0.400 1 8 4 4 GLN H H 8.442 0.020 1 9 4 4 GLN HE21 H 7.414 0.020 2 10 4 4 GLN HE22 H 6.798 0.020 2 11 4 4 GLN C C 175.591 0.400 1 12 4 4 GLN CA C 55.755 0.400 1 13 4 4 GLN CB C 29.475 0.400 1 14 4 4 GLN N N 122.004 0.400 1 15 4 4 GLN NE2 N 111.932 0.400 1 16 5 5 TYR H H 8.305 0.020 1 17 5 5 TYR CA C 57.668 0.400 1 18 5 5 TYR CB C 38.067 0.400 1 19 5 5 TYR N N 121.338 0.400 1 20 6 6 SER H H 7.988 0.020 1 21 6 6 SER C C 173.873 0.400 1 22 6 6 SER CA C 57.590 0.400 1 23 6 6 SER CB C 63.618 0.400 1 24 6 6 SER N N 118.236 0.400 1 25 7 7 GLU H H 8.286 0.020 1 26 7 7 GLU C C 175.802 0.400 1 27 7 7 GLU CA C 56.310 0.400 1 28 7 7 GLU CB C 29.880 0.400 1 29 7 7 GLU N N 123.020 0.400 1 30 8 8 ILE H H 8.101 0.020 1 31 8 8 ILE HD1 H 0.772 0.020 1 32 8 8 ILE C C 175.128 0.400 1 33 8 8 ILE CA C 60.246 0.400 1 34 8 8 ILE CB C 37.568 0.400 1 35 8 8 ILE CD1 C 12.321 0.400 1 36 8 8 ILE N N 121.130 0.400 1 37 9 9 ASN H H 8.196 0.020 1 38 9 9 ASN HD21 H 7.618 0.020 2 39 9 9 ASN HD22 H 6.979 0.020 2 40 9 9 ASN C C 175.866 0.400 1 41 9 9 ASN CA C 52.167 0.400 1 42 9 9 ASN CB C 39.337 0.400 1 43 9 9 ASN N N 122.870 0.400 1 44 9 9 ASN ND2 N 113.347 0.400 1 45 10 10 THR H H 8.386 0.020 1 46 10 10 THR C C 175.845 0.400 1 47 10 10 THR CA C 65.246 0.400 1 48 10 10 THR CB C 68.559 0.400 1 49 10 10 THR N N 114.553 0.400 1 50 11 11 ASP H H 8.308 0.020 1 51 11 11 ASP C C 178.296 0.400 1 52 11 11 ASP CA C 56.037 0.400 1 53 11 11 ASP CB C 40.130 0.400 1 54 11 11 ASP N N 120.720 0.400 1 55 12 12 THR H H 8.006 0.020 1 56 12 12 THR C C 176.239 0.400 1 57 12 12 THR CA C 67.269 0.400 1 58 12 12 THR CB C 68.484 0.400 1 59 12 12 THR N N 117.759 0.400 1 60 13 13 LEU H H 8.272 0.020 1 61 13 13 LEU HD1 H 0.815 0.020 2 62 13 13 LEU HD2 H 0.640 0.020 2 63 13 13 LEU C C 180.407 0.400 1 64 13 13 LEU CA C 57.840 0.400 1 65 13 13 LEU CB C 40.302 0.400 1 66 13 13 LEU CD1 C 25.510 0.400 1 67 13 13 LEU CD2 C 21.609 0.400 1 68 13 13 LEU N N 118.959 0.400 1 69 14 14 GLU H H 8.729 0.020 1 70 14 14 GLU C C 178.695 0.400 1 71 14 14 GLU CA C 59.852 0.400 1 72 14 14 GLU CB C 28.379 0.400 1 73 14 14 GLU N N 123.406 0.400 1 74 15 15 ARG H H 8.034 0.020 1 75 15 15 ARG C C 179.900 0.400 1 76 15 15 ARG CA C 59.594 0.400 1 77 15 15 ARG CB C 30.442 0.400 1 78 15 15 ARG N N 119.860 0.400 1 79 16 16 VAL H H 8.635 0.020 1 80 16 16 VAL HG1 H 0.906 0.020 2 81 16 16 VAL HG2 H 0.922 0.020 2 82 16 16 VAL C C 176.745 0.400 1 83 16 16 VAL CA C 66.485 0.400 1 84 16 16 VAL CB C 31.291 0.400 1 85 16 16 VAL CG1 C 23.180 0.400 1 86 16 16 VAL CG2 C 24.344 0.400 1 87 16 16 VAL N N 119.936 0.400 1 88 17 17 THR H H 8.002 0.020 1 89 17 17 THR C C 176.289 0.400 1 90 17 17 THR CA C 67.129 0.400 1 91 17 17 THR N N 116.881 0.400 1 92 18 18 GLU H H 7.761 0.020 1 93 18 18 GLU C C 179.598 0.400 1 94 18 18 GLU CA C 59.017 0.400 1 95 18 18 GLU CB C 28.808 0.400 1 96 18 18 GLU N N 119.241 0.400 1 97 19 19 ILE H H 7.799 0.020 1 98 19 19 ILE HD1 H 0.853 0.020 1 99 19 19 ILE C C 176.657 0.400 1 100 19 19 ILE CA C 66.080 0.400 1 101 19 19 ILE CB C 37.240 0.400 1 102 19 19 ILE CD1 C 13.667 0.400 1 103 19 19 ILE N N 121.411 0.400 1 104 20 20 PHE H H 7.733 0.020 1 105 20 20 PHE C C 178.671 0.400 1 106 20 20 PHE CA C 60.266 0.400 1 107 20 20 PHE CB C 37.198 0.400 1 108 20 20 PHE N N 116.893 0.400 1 109 21 21 LYS H H 8.877 0.020 1 110 21 21 LYS C C 180.246 0.400 1 111 21 21 LYS CA C 59.922 0.400 1 112 21 21 LYS CB C 32.472 0.400 1 113 21 21 LYS N N 118.839 0.400 1 114 22 22 ALA H H 7.825 0.020 1 115 22 22 ALA C C 178.968 0.400 1 116 22 22 ALA CA C 54.354 0.400 1 117 22 22 ALA CB C 18.530 0.400 1 118 22 22 ALA N N 120.697 0.400 1 119 23 23 LEU H H 7.348 0.020 1 120 23 23 LEU HD1 H 0.067 0.020 2 121 23 23 LEU HD2 H 0.503 0.020 2 122 23 23 LEU C C 176.310 0.400 1 123 23 23 LEU CA C 54.594 0.400 1 124 23 23 LEU CB C 41.385 0.400 1 125 23 23 LEU CD1 C 25.209 0.400 1 126 23 23 LEU CD2 C 23.473 0.400 1 127 23 23 LEU N N 116.566 0.400 1 128 24 24 GLY H H 7.541 0.020 1 129 24 24 GLY C C 173.873 0.400 1 130 24 24 GLY CA C 46.971 0.400 1 131 24 24 GLY N N 105.416 0.400 1 132 25 25 ASP H H 8.266 0.020 1 133 25 25 ASP C C 174.142 0.400 1 134 25 25 ASP CA C 53.874 0.400 1 135 25 25 ASP CB C 45.317 0.400 1 136 25 25 ASP N N 123.520 0.400 1 137 26 26 TYR H H 8.991 0.020 1 138 26 26 TYR C C 176.849 0.400 1 139 26 26 TYR CA C 60.771 0.400 1 140 26 26 TYR CB C 39.047 0.400 1 141 26 26 TYR N N 128.727 0.400 1 142 27 27 ASN H H 8.293 0.020 1 143 27 27 ASN C C 178.604 0.400 1 144 27 27 ASN CA C 56.002 0.400 1 145 27 27 ASN CB C 37.329 0.400 1 146 27 27 ASN N N 116.700 0.400 1 147 28 28 ARG H H 8.783 0.020 1 148 28 28 ARG C C 178.326 0.400 1 149 28 28 ARG CA C 56.845 0.400 1 150 28 28 ARG CB C 30.065 0.400 1 151 28 28 ARG N N 119.822 0.400 1 152 29 29 ILE H H 7.349 0.020 1 153 29 29 ILE HD1 H 0.967 0.020 1 154 29 29 ILE C C 178.117 0.400 1 155 29 29 ILE CA C 62.086 0.400 1 156 29 29 ILE CB C 34.447 0.400 1 157 29 29 ILE CD1 C 13.905 0.400 1 158 29 29 ILE N N 121.482 0.400 1 159 30 30 ARG H H 8.133 0.020 1 160 30 30 ARG C C 179.823 0.400 1 161 30 30 ARG CA C 60.327 0.400 1 162 30 30 ARG CB C 30.870 0.400 1 163 30 30 ARG N N 120.775 0.400 1 164 31 31 ILE H H 7.877 0.020 1 165 31 31 ILE HD1 H 0.596 0.020 1 166 31 31 ILE C C 176.735 0.400 1 167 31 31 ILE CA C 65.861 0.400 1 168 31 31 ILE CB C 37.745 0.400 1 169 31 31 ILE CD1 C 13.905 0.400 1 170 31 31 ILE N N 119.883 0.400 1 171 32 32 MET H H 8.302 0.020 1 172 32 32 MET C C 178.256 0.400 1 173 32 32 MET CA C 56.536 0.400 1 174 32 32 MET CB C 38.960 0.400 1 175 32 32 MET N N 117.443 0.400 1 176 33 33 GLU H H 9.039 0.020 1 177 33 33 GLU C C 179.555 0.400 1 178 33 33 GLU CA C 58.919 0.400 1 179 33 33 GLU CB C 27.531 0.400 1 180 33 33 GLU N N 119.060 0.400 1 181 34 34 LEU H H 7.706 0.020 1 182 34 34 LEU HD1 H 0.820 0.020 2 183 34 34 LEU HD2 H 0.828 0.020 2 184 34 34 LEU C C 179.936 0.400 1 185 34 34 LEU CA C 59.050 0.400 1 186 34 34 LEU CB C 41.383 0.400 1 187 34 34 LEU CD1 C 26.639 0.400 1 188 34 34 LEU CD2 C 26.545 0.400 1 189 34 34 LEU N N 123.671 0.400 1 190 35 35 LEU H H 8.143 0.020 1 191 35 35 LEU HD1 H 0.931 0.020 2 192 35 35 LEU HD2 H 0.639 0.020 2 193 35 35 LEU C C 178.730 0.400 1 194 35 35 LEU CA C 55.498 0.400 1 195 35 35 LEU CB C 41.420 0.400 1 196 35 35 LEU CD1 C 23.277 0.400 1 197 35 35 LEU CD2 C 26.893 0.400 1 198 35 35 LEU N N 119.074 0.400 1 199 36 36 SER H H 8.065 0.020 1 200 36 36 SER C C 174.950 0.400 1 201 36 36 SER CA C 60.551 0.400 1 202 36 36 SER CB C 62.350 0.400 1 203 36 36 SER N N 115.691 0.400 1 204 37 37 VAL H H 7.498 0.020 1 205 37 37 VAL HG1 H 0.996 0.020 2 206 37 37 VAL HG2 H 1.065 0.020 2 207 37 37 VAL C C 176.694 0.400 1 208 37 37 VAL CA C 64.268 0.400 1 209 37 37 VAL CB C 32.121 0.400 1 210 37 37 VAL CG1 C 21.274 0.400 1 211 37 37 VAL CG2 C 21.517 0.400 1 212 37 37 VAL N N 122.972 0.400 1 213 38 38 SER H H 7.883 0.020 1 214 38 38 SER C C 172.168 0.400 1 215 38 38 SER CA C 57.196 0.400 1 216 38 38 SER CB C 65.193 0.400 1 217 38 38 SER N N 114.026 0.400 1 218 39 39 GLU H H 8.145 0.020 1 219 39 39 GLU C C 176.876 0.400 1 220 39 39 GLU CA C 56.675 0.400 1 221 39 39 GLU CB C 28.889 0.400 1 222 39 39 GLU N N 122.337 0.400 1 223 40 40 ALA H H 8.461 0.020 1 224 40 40 ALA C C 176.051 0.400 1 225 40 40 ALA CA C 51.669 0.400 1 226 40 40 ALA CB C 24.137 0.400 1 227 40 40 ALA N N 122.408 0.400 1 228 41 41 SER H H 8.568 0.020 1 229 41 41 SER C C 175.218 0.400 1 230 41 41 SER CA C 55.964 0.400 1 231 41 41 SER CB C 65.397 0.400 1 232 41 41 SER N N 116.858 0.400 1 233 42 42 VAL H H 9.294 0.020 1 234 42 42 VAL HG1 H 0.944 0.020 2 235 42 42 VAL HG2 H 1.110 0.020 2 236 42 42 VAL C C 178.668 0.400 1 237 42 42 VAL CA C 67.029 0.400 1 238 42 42 VAL CB C 31.434 0.400 1 239 42 42 VAL CG1 C 21.049 0.400 1 240 42 42 VAL CG2 C 23.667 0.400 1 241 42 42 VAL N N 120.527 0.400 1 242 43 43 GLY H H 8.858 0.020 1 243 43 43 GLY C C 176.200 0.400 1 244 43 43 GLY CA C 46.747 0.400 1 245 43 43 GLY N N 108.474 0.400 1 246 44 44 HIS H H 7.951 0.020 1 247 44 44 HIS C C 177.454 0.400 1 248 44 44 HIS CA C 59.043 0.400 1 249 44 44 HIS CB C 30.592 0.400 1 250 44 44 HIS N N 122.448 0.400 1 251 45 45 ILE H H 8.369 0.020 1 252 45 45 ILE HD1 H 0.692 0.020 1 253 45 45 ILE C C 177.292 0.400 1 254 45 45 ILE CA C 65.472 0.400 1 255 45 45 ILE CB C 38.637 0.400 1 256 45 45 ILE CD1 C 14.023 0.400 1 257 45 45 ILE N N 119.268 0.400 1 258 46 46 SER H H 8.427 0.020 1 259 46 46 SER C C 175.545 0.400 1 260 46 46 SER CA C 61.653 0.400 1 261 46 46 SER CB C 63.088 0.400 1 262 46 46 SER N N 112.427 0.400 1 263 47 47 HIS H H 7.994 0.020 1 264 47 47 HIS C C 177.485 0.400 1 265 47 47 HIS CA C 57.892 0.400 1 266 47 47 HIS CB C 28.653 0.400 1 267 47 47 HIS N N 117.947 0.400 1 268 48 48 GLN H H 8.187 0.020 1 269 48 48 GLN HE21 H 7.295 0.020 2 270 48 48 GLN HE22 H 6.920 0.020 2 271 48 48 GLN C C 177.669 0.400 1 272 48 48 GLN CA C 58.753 0.400 1 273 48 48 GLN CB C 28.645 0.400 1 274 48 48 GLN N N 116.107 0.400 1 275 48 48 GLN NE2 N 112.059 0.400 1 276 49 49 LEU H H 7.829 0.020 1 277 49 49 LEU HD1 H 0.620 0.020 2 278 49 49 LEU HD2 H 0.733 0.020 2 279 49 49 LEU C C 176.969 0.400 1 280 49 49 LEU CA C 53.603 0.400 1 281 49 49 LEU CB C 41.611 0.400 1 282 49 49 LEU CD1 C 27.509 0.400 1 283 49 49 LEU CD2 C 22.299 0.400 1 284 49 49 LEU N N 113.143 0.400 1 285 50 50 ASN H H 7.735 0.020 1 286 50 50 ASN HD21 H 7.450 0.020 2 287 50 50 ASN HD22 H 6.750 0.020 2 288 50 50 ASN C C 173.957 0.400 1 289 50 50 ASN CA C 53.898 0.400 1 290 50 50 ASN CB C 36.689 0.400 1 291 50 50 ASN N N 117.408 0.400 1 292 50 50 ASN ND2 N 111.850 0.400 1 293 51 51 LEU H H 7.761 0.020 1 294 51 51 LEU HD1 H 0.657 0.020 2 295 51 51 LEU HD2 H 0.875 0.020 2 296 51 51 LEU C C 176.366 0.400 1 297 51 51 LEU CA C 52.136 0.400 1 298 51 51 LEU CB C 47.725 0.400 1 299 51 51 LEU CD1 C 25.275 0.400 1 300 51 51 LEU CD2 C 22.822 0.400 1 301 51 51 LEU N N 118.000 0.400 1 302 52 52 SER H H 8.933 0.020 1 303 52 52 SER C C 175.245 0.400 1 304 52 52 SER CA C 57.559 0.400 1 305 52 52 SER CB C 63.874 0.400 1 306 52 52 SER N N 118.628 0.400 1 307 53 53 GLN H H 9.172 0.020 1 308 53 53 GLN HE21 H 7.505 0.020 2 309 53 53 GLN HE22 H 6.842 0.020 2 310 53 53 GLN C C 178.678 0.400 1 311 53 53 GLN CA C 60.156 0.400 1 312 53 53 GLN CB C 27.337 0.400 1 313 53 53 GLN N N 123.653 0.400 1 314 53 53 GLN NE2 N 110.394 0.400 1 315 54 54 SER H H 8.524 0.020 1 316 54 54 SER C C 176.870 0.400 1 317 54 54 SER CA C 60.941 0.400 1 318 54 54 SER CB C 62.153 0.400 1 319 54 54 SER N N 114.400 0.400 1 320 55 55 ASN H H 7.676 0.020 1 321 55 55 ASN HD21 H 8.088 0.020 2 322 55 55 ASN HD22 H 7.126 0.020 2 323 55 55 ASN C C 177.687 0.400 1 324 55 55 ASN CA C 55.928 0.400 1 325 55 55 ASN N N 122.820 0.400 1 326 55 55 ASN ND2 N 113.954 0.400 1 327 56 56 VAL H H 8.461 0.020 1 328 56 56 VAL HG1 H 0.911 0.020 2 329 56 56 VAL HG2 H 0.845 0.020 2 330 56 56 VAL C C 177.714 0.400 1 331 56 56 VAL CA C 67.583 0.400 1 332 56 56 VAL CG1 C 25.209 0.400 1 333 56 56 VAL CG2 C 22.709 0.400 1 334 56 56 VAL N N 118.875 0.400 1 335 57 57 SER H H 8.713 0.020 1 336 57 57 SER C C 176.763 0.400 1 337 57 57 SER CA C 62.56 0.400 1 338 57 57 SER CB C 62.343 0.400 1 339 57 57 SER N N 114.171 0.400 1 340 58 58 HIS H H 7.889 0.020 1 341 58 58 HIS C C 177.297 0.400 1 342 58 58 HIS CA C 59.287 0.400 1 343 58 58 HIS CB C 28.754 0.400 1 344 58 58 HIS N N 120.690 0.400 1 345 59 59 GLN H H 8.353 0.020 1 346 59 59 GLN C C 179.169 0.400 1 347 59 59 GLN CA C 57.975 0.400 1 348 59 59 GLN CB C 27.307 0.400 1 349 59 59 GLN N N 117.467 0.400 1 350 60 60 LEU H H 8.622 0.020 1 351 60 60 LEU HD1 H -0.126 0.020 2 352 60 60 LEU HD2 H 0.361 0.020 2 353 60 60 LEU C C 178.593 0.400 1 354 60 60 LEU CA C 57.414 0.400 1 355 60 60 LEU CB C 40.493 0.400 1 356 60 60 LEU CD1 C 26.001 0.400 1 357 60 60 LEU CD2 C 22.220 0.400 1 358 60 60 LEU N N 117.788 0.400 1 359 61 61 LYS H H 7.794 0.020 1 360 61 61 LYS C C 179.625 0.400 1 361 61 61 LYS CA C 59.879 0.400 1 362 61 61 LYS CB C 31.600 0.400 1 363 61 61 LYS N N 120.375 0.400 1 364 62 62 LEU H H 7.311 0.020 1 365 62 62 LEU HD1 H 0.867 0.020 2 366 62 62 LEU HD2 H 0.833 0.020 2 367 62 62 LEU C C 180.323 0.400 1 368 62 62 LEU CA C 57.975 0.400 1 369 62 62 LEU CB C 41.096 0.400 1 370 62 62 LEU CD1 C 24.510 0.400 1 371 62 62 LEU CD2 C 23.775 0.400 1 372 62 62 LEU N N 121.961 0.400 1 373 63 63 LEU H H 8.268 0.020 1 374 63 63 LEU HD1 H 0.744 0.020 2 375 63 63 LEU HD2 H 0.822 0.020 2 376 63 63 LEU C C 178.982 0.400 1 377 63 63 LEU CA C 57.711 0.400 1 378 63 63 LEU CB C 42.062 0.400 1 379 63 63 LEU CD1 C 24.280 0.400 1 380 63 63 LEU CD2 C 22.982 0.400 1 381 63 63 LEU N N 119.069 0.400 1 382 64 64 LYS H H 9.013 0.020 1 383 64 64 LYS C C 180.500 0.400 1 384 64 64 LYS CA C 58.871 0.400 1 385 64 64 LYS CB C 32.263 0.400 1 386 64 64 LYS N N 123.115 0.400 1 387 65 65 SER H H 8.046 0.020 1 388 65 65 SER C C 175.296 0.400 1 389 65 65 SER CA C 61.707 0.400 1 390 65 65 SER CB C 62.379 0.400 1 391 65 65 SER N N 118.595 0.400 1 392 66 66 VAL H H 6.767 0.020 1 393 66 66 VAL HG1 H 0.940 0.020 2 394 66 66 VAL HG2 H 0.919 0.020 2 395 66 66 VAL C C 174.944 0.400 1 396 66 66 VAL CA C 60.146 0.400 1 397 66 66 VAL CB C 30.151 0.400 1 398 66 66 VAL CG1 C 19.714 0.400 1 399 66 66 VAL CG2 C 21.772 0.400 1 400 66 66 VAL N N 111.162 0.400 1 401 67 67 HIS H H 8.019 0.020 1 402 67 67 HIS C C 175.661 0.400 1 403 67 67 HIS CA C 56.304 0.400 1 404 67 67 HIS N N 113.766 0.400 1 405 68 68 LEU H H 8.610 0.020 1 406 68 68 LEU HD1 H 0.827 0.020 2 407 68 68 LEU HD2 H 0.848 0.020 2 408 68 68 LEU C C 178.109 0.400 1 409 68 68 LEU CA C 55.567 0.400 1 410 68 68 LEU CD1 C 23.712 0.400 1 411 68 68 LEU CD2 C 26.734 0.400 1 412 68 68 LEU N N 115.854 0.400 1 413 69 69 VAL H H 7.072 0.020 1 414 69 69 VAL HG1 H 0.825 0.020 2 415 69 69 VAL HG2 H 0.713 0.020 2 416 69 69 VAL C C 173.517 0.400 1 417 69 69 VAL CA C 57.647 0.400 1 418 69 69 VAL CB C 35.488 0.400 1 419 69 69 VAL CG1 C 22.912 0.400 1 420 69 69 VAL CG2 C 19.838 0.400 1 421 69 69 VAL N N 111.003 0.400 1 422 70 70 LYS H H 9.205 0.020 1 423 70 70 LYS C C 172.548 0.400 1 424 70 70 LYS CA C 54.066 0.400 1 425 70 70 LYS CB C 35.723 0.400 1 426 70 70 LYS N N 121.070 0.400 1 427 71 71 ALA H H 8.366 0.020 1 428 71 71 ALA C C 176.229 0.400 1 429 71 71 ALA CA C 49.885 0.400 1 430 71 71 ALA CB C 22.193 0.400 1 431 71 71 ALA N N 121.350 0.400 1 432 72 72 LYS H H 8.495 0.020 1 433 72 72 LYS CA C 53.983 0.400 1 434 72 72 LYS CB C 35.275 0.400 1 435 72 72 LYS N N 120.805 0.400 1 436 73 73 ARG H H 8.590 0.020 1 437 73 73 ARG C C 176.182 0.400 1 438 73 73 ARG CA C 55.816 0.400 1 439 73 73 ARG CB C 30.425 0.400 1 440 73 73 ARG N N 125.195 0.400 1 441 74 74 GLN H H 8.573 0.020 1 442 74 74 GLN HE21 H 7.384 0.020 2 443 74 74 GLN HE22 H 6.846 0.020 2 444 74 74 GLN C C 175.452 0.400 1 445 74 74 GLN CA C 54.969 0.400 1 446 74 74 GLN CB C 30.274 0.400 1 447 74 74 GLN N N 128.074 0.400 1 448 74 74 GLN NE2 N 111.346 0.400 1 449 75 75 GLY H H 8.972 0.020 1 450 75 75 GLY C C 174.953 0.400 1 451 75 75 GLY CA C 46.709 0.400 1 452 75 75 GLY N N 117.379 0.400 1 453 76 76 GLN H H 8.896 0.020 1 454 76 76 GLN C C 175.931 0.400 1 455 76 76 GLN CA C 55.525 0.400 1 456 76 76 GLN CB C 28.704 0.400 1 457 76 76 GLN N N 125.603 0.400 1 458 77 77 SER H H 7.948 0.020 1 459 77 77 SER C C 172.612 0.400 1 460 77 77 SER CA C 57.312 0.400 1 461 77 77 SER CB C 65.141 0.400 1 462 77 77 SER N N 115.666 0.400 1 463 78 78 MET H H 8.319 0.020 1 464 78 78 MET C C 174.955 0.400 1 465 78 78 MET CA C 53.503 0.400 1 466 78 78 MET CB C 32.694 0.400 1 467 78 78 MET N N 122.438 0.400 1 468 79 79 ILE H H 8.906 0.020 1 469 79 79 ILE HD1 H 0.680 0.020 1 470 79 79 ILE C C 175.629 0.400 1 471 79 79 ILE CA C 58.644 0.400 1 472 79 79 ILE CB C 38.335 0.400 1 473 79 79 ILE CD1 C 10.830 0.400 1 474 79 79 ILE N N 125.031 0.400 1 475 80 80 TYR H H 8.867 0.020 1 476 80 80 TYR C C 173.966 0.400 1 477 80 80 TYR CA C 57.605 0.400 1 478 80 80 TYR CB C 41.291 0.400 1 479 80 80 TYR N N 127.987 0.400 1 480 81 81 SER H H 8.670 0.020 1 481 81 81 SER C C 175.274 0.400 1 482 81 81 SER CA C 55.903 0.400 1 483 81 81 SER CB C 66.300 0.400 1 484 81 81 SER N N 109.530 0.400 1 485 82 82 LEU H H 9.053 0.020 1 486 82 82 LEU HD1 H 0.823 0.020 2 487 82 82 LEU HD2 H 0.861 0.020 2 488 82 82 LEU C C 180.066 0.400 1 489 82 82 LEU CA C 55.598 0.400 1 490 82 82 LEU CB C 41.080 0.400 1 491 82 82 LEU CD1 C 25.633 0.400 1 492 82 82 LEU CD2 C 23.444 0.400 1 493 82 82 LEU N N 119.641 0.400 1 494 83 83 ASP H H 7.745 0.020 1 495 83 83 ASP C C 175.212 0.400 1 496 83 83 ASP CA C 59.549 0.400 1 497 83 83 ASP CB C 45.759 0.400 1 498 83 83 ASP N N 120.121 0.400 1 499 84 84 ASP H H 6.845 0.020 1 500 84 84 ASP C C 177.038 0.400 1 501 84 84 ASP CA C 52.245 0.400 1 502 84 84 ASP CB C 38.837 0.400 1 503 84 84 ASP N N 117.949 0.400 1 504 85 85 ILE H H 8.094 0.020 1 505 85 85 ILE HG2 H 0.778 0.020 1 506 85 85 ILE HD1 H 0.868 0.020 1 507 85 85 ILE C C 177.539 0.400 1 508 85 85 ILE CA C 61.677 0.400 1 509 85 85 ILE CB C 43.037 0.400 1 510 85 85 ILE CG2 C 17.102 0.400 1 511 85 85 ILE CD1 C 13.393 0.400 1 512 85 85 ILE N N 116.385 0.400 1 513 86 86 HIS H H 7.706 0.020 1 514 86 86 HIS C C 178.164 0.400 1 515 86 86 HIS CA C 58.961 0.400 1 516 86 86 HIS CB C 30.346 0.400 1 517 86 86 HIS N N 123.647 0.400 1 518 87 87 VAL H H 7.263 0.020 1 519 87 87 VAL HG1 H 0.769 0.020 2 520 87 87 VAL HG2 H 1.177 0.020 2 521 87 87 VAL C C 177.121 0.400 1 522 87 87 VAL CA C 65.854 0.400 1 523 87 87 VAL CB C 31.882 0.400 1 524 87 87 VAL CG1 C 21.669 0.400 1 525 87 87 VAL CG2 C 22.331 0.400 1 526 87 87 VAL N N 117.349 0.400 1 527 88 88 ALA H H 7.323 0.020 1 528 88 88 ALA C C 180.074 0.400 1 529 88 88 ALA CA C 55.198 0.400 1 530 88 88 ALA CB C 18.073 0.400 1 531 88 88 ALA N N 120.055 0.400 1 532 89 89 THR H H 8.600 0.020 1 533 89 89 THR C C 176.263 0.400 1 534 89 89 THR CA C 66.685 0.400 1 535 89 89 THR CB C 67.831 0.400 1 536 89 89 THR N N 114.459 0.400 1 537 90 90 MET H H 8.405 0.020 1 538 90 90 MET C C 176.868 0.400 1 539 90 90 MET CA C 60.877 0.400 1 540 90 90 MET CB C 34.048 0.400 1 541 90 90 MET N N 121.840 0.400 1 542 91 91 LEU H H 7.720 0.020 1 543 91 91 LEU HD1 H 0.959 0.020 2 544 91 91 LEU HD2 H 0.869 0.020 2 545 91 91 LEU C C 177.847 0.400 1 546 91 91 LEU CA C 57.812 0.400 1 547 91 91 LEU CB C 41.817 0.400 1 548 91 91 LEU CD1 C 24.239 0.400 1 549 91 91 LEU CD2 C 24.936 0.400 1 550 91 91 LEU N N 117.061 0.400 1 551 92 92 LYS H H 8.109 0.020 1 552 92 92 LYS C C 179.169 0.400 1 553 92 92 LYS CA C 59.415 0.400 1 554 92 92 LYS CB C 32.072 0.400 1 555 92 92 LYS N N 118.004 0.400 1 556 93 93 GLN H H 8.446 0.020 1 557 93 93 GLN HE21 H 7.520 0.020 2 558 93 93 GLN HE22 H 6.873 0.020 2 559 93 93 GLN C C 178.078 0.400 1 560 93 93 GLN CA C 58.045 0.400 1 561 93 93 GLN CB C 28.292 0.400 1 562 93 93 GLN N N 115.605 0.400 1 563 93 93 GLN NE2 N 110.883 0.400 1 564 94 94 ALA H H 7.690 0.020 1 565 94 94 ALA C C 178.748 0.400 1 566 94 94 ALA CA C 55.775 0.400 1 567 94 94 ALA CB C 19.244 0.400 1 568 94 94 ALA N N 121.965 0.400 1 569 95 95 ILE H H 8.136 0.020 1 570 95 95 ILE HD1 H 0.750 0.020 1 571 95 95 ILE C C 177.814 0.400 1 572 95 95 ILE CA C 65.213 0.400 1 573 95 95 ILE CB C 37.500 0.400 1 574 95 95 ILE CD1 C 13.082 0.400 1 575 95 95 ILE N N 118.644 0.400 1 576 96 96 HIS H H 8.279 0.020 1 577 96 96 HIS C C 178.558 0.400 1 578 96 96 HIS CA C 57.873 0.400 1 579 96 96 HIS CB C 28.703 0.400 1 580 96 96 HIS N N 116.269 0.400 1 581 97 97 HIS H H 8.140 0.020 1 582 97 97 HIS C C 175.933 0.400 1 583 97 97 HIS CA C 57.764 0.400 1 584 97 97 HIS CB C 29.972 0.400 1 585 97 97 HIS N N 117.368 0.400 1 586 98 98 ALA H H 8.284 0.020 1 587 98 98 ALA C C 177.519 0.400 1 588 98 98 ALA CA C 53.129 0.400 1 589 98 98 ALA CB C 19.099 0.400 1 590 98 98 ALA N N 119.713 0.400 1 591 99 99 ASN H H 7.326 0.020 1 592 99 99 ASN HD21 H 7.408 0.020 1 593 99 99 ASN HD22 H 7.408 0.020 1 594 99 99 ASN C C 175.818 0.400 1 595 99 99 ASN CA C 52.631 0.400 1 596 99 99 ASN CB C 39.625 0.400 1 597 99 99 ASN N N 114.672 0.400 1 598 99 99 ASN ND2 N 112.208 0.400 1 599 100 100 HIS H H 7.205 0.020 1 600 100 100 HIS CA C 54.453 0.400 1 601 100 100 HIS CB C 26.682 0.400 1 602 100 100 HIS N N 117.974 0.400 1 603 101 101 PRO C C 177.166 0.400 1 604 101 101 PRO CA C 63.102 0.400 1 605 101 101 PRO CB C 30.000 0.400 1 606 102 102 LYS H H 8.439 0.020 1 607 102 102 LYS C C 176.652 0.400 1 608 102 102 LYS CA C 55.829 0.400 1 609 102 102 LYS CB C 32.667 0.400 1 610 102 102 LYS N N 122.323 0.400 1 611 103 103 GLU H H 8.496 0.020 1 612 103 103 GLU C C 176.413 0.400 1 613 103 103 GLU CA C 56.264 0.400 1 614 103 103 GLU CB C 29.652 0.400 1 615 103 103 GLU N N 122.048 0.400 1 616 104 104 SER H H 8.367 0.020 1 617 104 104 SER C C 174.942 0.400 1 618 104 104 SER CA C 58.258 0.400 1 619 104 104 SER CB C 63.548 0.400 1 620 104 104 SER N N 116.875 0.400 1 621 105 105 GLY H H 8.381 0.020 1 622 105 105 GLY C C 173.181 0.400 1 623 105 105 GLY CA C 45.047 0.400 1 624 105 105 GLY N N 111.320 0.400 1 625 106 106 LEU H H 7.723 0.020 1 626 106 106 LEU HD1 H 0.838 0.020 2 627 106 106 LEU HD2 H 0.875 0.020 2 628 106 106 LEU CA C 56.233 0.400 1 629 106 106 LEU CB C 43.101 0.400 1 630 106 106 LEU CD1 C 23.405 0.400 1 631 106 106 LEU CD2 C 25.120 0.400 1 632 106 106 LEU N N 127.393 0.400 1 stop_ save_