data_7377 ####################### # 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 7377 _BMRB_flat_file_name bmr7377.str _Entry_type new _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" 173 "13C chemical shifts" 360 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-15 update BMRB 'update DNA residue label to two-letter code' 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' 7376 'CzrA in complex with Zinc ion' stop_ 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 DNA1 $DNA stop_ _System_molecular_weight 42000 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'zinc homeostasis' 'transcriptional repressor' 'DNA binding' stop_ _Database_query_date . _Details 'Homodimeric CzrA binds to 28 mer operator/promoter DNA.' 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 2015-01-28 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 15177 CzrA_Chain 100.00 106 100.00 100.00 4.69e-69 BMRB 7376 CzrA_Chain 100.00 106 100.00 100.00 4.69e-69 PDB 1R1U "Crystal Structure Of The Metal-Sensing Transcriptional Repressor Czra From Staphylococcus Aureus In The Apo-Form" 100.00 106 99.06 100.00 1.29e-68 PDB 1R1V "Crystal Structure Of The Metal-Sensing Transcriptional Repressor Czra From Staphylococcus Aureus In The Zn2-Form" 100.00 106 99.06 100.00 1.29e-68 PDB 2KJB "Solution Structure Of Czra In The Dna Bound State" 100.00 106 100.00 100.00 4.69e-69 PDB 2KJC "Solution Structure Of Czra In The Zn(Ii) State" 100.00 106 100.00 100.00 4.69e-69 PDB 2M30 "Solution Nmr Refinement Of A Metal Ion Bound Protein Using Quantum Mechanical/molecular Mechanical And Molecular Dynamics Metho" 100.00 106 99.06 100.00 1.29e-68 PDB 4GGG "Crystal Structure Of V66a/l68v Czra In The Zn(ii)bound State" 99.06 105 98.10 99.05 3.38e-67 DBJ BAA36687 "CzrA [Staphylococcus aureus]" 100.00 106 99.06 100.00 1.29e-68 DBJ BAB43231 "repressor protein [Staphylococcus aureus subsp. aureus N315]" 100.00 106 99.06 100.00 1.29e-68 DBJ BAB58307 "repressor protein [Staphylococcus aureus subsp. aureus Mu50]" 100.00 106 99.06 100.00 1.29e-68 DBJ BAB95934 "repressor protein [Staphylococcus aureus subsp. aureus MW2]" 100.00 106 99.06 100.00 1.29e-68 DBJ BAF68321 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus str. Newman]" 100.00 106 99.06 100.00 1.29e-68 EMBL CAG41214 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus MRSA252]" 100.00 106 99.06 100.00 1.29e-68 EMBL CAG43856 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus MSSA476]" 100.00 106 99.06 100.00 1.29e-68 EMBL CAI81718 "zinc and cobalt transport repressor protein [Staphylococcus aureus RF122]" 100.00 106 99.06 100.00 1.29e-68 EMBL CAQ50573 "repressor protein [Staphylococcus aureus subsp. aureus ST398]" 100.00 106 99.06 100.00 1.29e-68 EMBL CBI50151 "zinc and cobalt transport repressor protein [Staphylococcus aureus subsp. aureus TW20]" 100.00 106 99.06 100.00 1.29e-68 GB AAC32484 "repressor protein [Staphylococcus aureus]" 100.00 106 99.06 100.00 1.29e-68 GB AAW38447 "transcriptional regulator CzrA [Staphylococcus aureus subsp. aureus COL]" 100.00 106 99.06 100.00 1.29e-68 GB ABD21735 "transcriptional repressor, ArsR family [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 100.00 106 99.06 100.00 1.29e-68 GB ABD31419 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 100.00 106 99.06 100.00 1.29e-68 GB ABQ49963 "transcriptional regulator, ArsR family [Staphylococcus aureus subsp. aureus JH9]" 100.00 106 99.06 100.00 1.29e-68 REF NP_372669 "repressor protein [Staphylococcus aureus subsp. aureus Mu50]" 100.00 106 99.06 100.00 1.29e-68 REF NP_375252 "repressor protein [Staphylococcus aureus subsp. aureus N315]" 100.00 106 99.06 100.00 1.29e-68 REF NP_646886 "repressor protein [Staphylococcus aureus subsp. aureus MW2]" 100.00 106 99.06 100.00 1.29e-68 REF WP_000003755 "ArsR family transcriptional regulator [Staphylococcus aureus]" 100.00 106 98.11 100.00 1.70e-67 REF WP_000003756 "ArsR family transcriptional regulator [Staphylococcus aureus]" 100.00 106 97.17 99.06 7.99e-67 stop_ save_ save_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function opertor/promoter stop_ _Details . _Residue_count 28 _Mol_residue_sequence ; TAACATATGAACATATGTTC ATATGTTA ; loop_ _Residue_seq_code _Residue_label 1 DT 2 DA 3 DA 4 DC 5 DA 6 DT 7 DA 8 DT 9 DG 10 DA 11 DA 12 DC 13 DA 14 DT 15 DA 16 DT 17 DG 18 DT 19 DT 20 DC 21 DA 22 DT 23 DA 24 DT 25 DG 26 DT 27 DT 28 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $CzrA_Chain 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 912 $DNA 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 912 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' . . . BL21(DE3) 'pET 3d' $DNA 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DNACzrA_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CzrA_Chain 1 mM . . '[U-100% 13C; U-100% 15N; 80% 2H]' $DNA . mM 1 1.5 'natural abundance' MES 10 mM . . '[U-100% 2H]' 'sodium chloride' 50 mM . . 'natural abundance' stop_ save_ save_DNACzrA_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CzrA_Chain 1 mM . . '[U-10% 13C]' $DNA . mM 1 1.5 'natural abundance' MES 10 mM . . '[U-100% 2H]' 'sodium chloride' 50 mM . . 'natural abundance' stop_ save_ save_DNACzrA_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CzrA_Chain 1 mM . . '[U-2H; U-15N]; [13C]-Ile,Leu,Val-methyl' $DNA . mM 1 1.5 'natural abundance' MES 10 mM . . '[U-100% 2H]' 'sodium chloride' 50 mM . . 'natural abundance' stop_ save_ save_DNACzrA_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CzrA_Chain 1 mM . . '[U-2H; U-15N]; [13C]-Ile,Leu,Val-methyl; [U-2H]-Leu,Val-methyl' $DNA . mM 1 1.5 '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 'peak picking' 'chemical shift assignment' 'data analysis' 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 $DNACzrA_sample_1 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $DNACzrA_sample_1 save_ save_3D_TROSY-HN(COCA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HN(COCA)CB' _Sample_label $DNACzrA_sample_1 save_ save_3D_TROSY-HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCACB' _Sample_label $DNACzrA_sample_1 save_ save_3D_TROSY-HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCA' _Sample_label $DNACzrA_sample_1 save_ save_3D_1H-15N_NOESY-TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-TROSY' _Sample_label $DNACzrA_sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $DNACzrA_sample_1 save_ save_4D_13C/15_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C/15 NOESY' _Sample_label $DNACzrA_sample_1 save_ save_3D_TROSY-HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO' _Sample_label $DNACzrA_sample_1 save_ save_3D_TROSY-HNCO_(1J_HN_couplings)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO (1J HN couplings)' _Sample_label $DNACzrA_sample_1 save_ save_3D_TROSY-HNCO_(1J_COCA_couplings)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO (1J COCA couplings)' _Sample_label $DNACzrA_sample_1 save_ save_3D_TROSY-HNCO_(1J_NCA_couplings)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCO (1J NCA couplings)' _Sample_label $DNACzrA_sample_1 save_ save_2D_IPAP-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-HSQC' _Sample_label $DNACzrA_sample_1 save_ save_3D_HMCM[CG]CBCA_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMCM[CG]CBCA' _Sample_label $DNACzrA_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 temperature 313 2 K pH 6.0 0.2 pH pressure 1 . atm 'ionic strength' 50 1 mM 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 n/a 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 . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N TROSY' '2D 1H-13C HMQC' '3D TROSY-HN(COCA)CB' '3D TROSY-HNCACB' '3D TROSY-HNCA' '3D 1H-15N NOESY-TROSY' '3D 1H-13C NOESY' '4D 13C/15 NOESY' '3D TROSY-HNCO' '3D TROSY-HNCO (1J HN couplings)' '3D TROSY-HNCO (1J COCA couplings)' '3D TROSY-HNCO (1J NCA couplings)' '2D IPAP-HSQC' '3D HMCM[CG]CBCA' stop_ loop_ _Sample_label $DNACzrA_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 1 1 MET C C 177.594 0.400 1 2 1 1 MET CA C 66.563 0.400 1 3 1 1 MET CB C 28.162 0.400 1 4 2 2 ALA H H 8.185 0.020 1 5 2 2 ALA C C 178.285 0.400 1 6 2 2 ALA CA C 52.363 0.400 1 7 2 2 ALA CB C 18.426 0.400 1 8 2 2 ALA N N 129.004 0.400 1 9 3 3 GLU H H 8.425 0.020 1 10 3 3 GLU C C 176.028 0.400 1 11 3 3 GLU CA C 56.293 0.400 1 12 3 3 GLU CB C 29.147 0.400 1 13 3 3 GLU N N 120.326 0.400 1 14 4 4 GLN H H 8.336 0.020 1 15 4 4 GLN HE21 H 7.446 0.020 2 16 4 4 GLN HE22 H 6.809 0.020 2 17 4 4 GLN C C 175.524 0.400 1 18 4 4 GLN CA C 55.292 0.400 1 19 4 4 GLN CB C 29.113 0.400 1 20 4 4 GLN N N 121.528 0.400 1 21 4 4 GLN NE2 N 112.023 0.400 1 22 5 5 TYR H H 8.261 0.020 1 23 5 5 TYR C C 175.438 0.400 1 24 5 5 TYR CA C 57.794 0.400 1 25 5 5 TYR CB C 38.162 0.400 1 26 5 5 TYR N N 122.494 0.400 1 27 6 6 SER H H 7.856 0.020 1 28 6 6 SER C C 173.637 0.400 1 29 6 6 SER CA C 57.413 0.400 1 30 6 6 SER CB C 63.529 0.400 1 31 6 6 SER N N 119.267 0.400 1 32 7 7 GLU H H 8.201 0.020 1 33 7 7 GLU C C 176.265 0.400 1 34 7 7 GLU CA C 56.107 0.400 1 35 7 7 GLU CB C 29.535 0.400 1 36 7 7 GLU N N 123.537 0.400 1 37 8 8 ILE H H 8.032 0.020 1 38 8 8 ILE HG2 H 0.880 0.020 1 39 8 8 ILE HD1 H 0.804 0.020 1 40 8 8 ILE C C 175.311 0.400 1 41 8 8 ILE CA C 60.395 0.400 1 42 8 8 ILE CB C 37.553 0.400 1 43 8 8 ILE CG2 C 16.959 0.400 1 44 8 8 ILE CD1 C 12.809 0.400 1 45 8 8 ILE N N 122.435 0.400 1 46 9 9 ASN H H 8.179 0.020 1 47 9 9 ASN HD21 H 7.673 0.020 2 48 9 9 ASN HD22 H 7.023 0.020 2 49 9 9 ASN C C 176.044 0.400 1 50 9 9 ASN CA C 52.942 0.400 1 51 9 9 ASN CB C 38.886 0.400 1 52 9 9 ASN N N 123.443 0.400 1 53 9 9 ASN ND2 N 113.298 0.400 1 54 10 10 THR H H 8.341 0.020 1 55 10 10 THR C C 175.741 0.400 1 56 10 10 THR CA C 65.056 0.400 1 57 10 10 THR CB C 68.510 0.400 1 58 10 10 THR N N 116.563 0.400 1 59 11 11 ASP H H 8.298 0.020 1 60 11 11 ASP C C 178.611 0.400 1 61 11 11 ASP CA C 56.372 0.400 1 62 11 11 ASP CB C 39.799 0.400 1 63 11 11 ASP N N 121.802 0.400 1 64 12 12 THR H H 7.923 0.020 1 65 12 12 THR C C 175.992 0.400 1 66 12 12 THR CA C 66.136 0.400 1 67 12 12 THR CB C 68.008 0.400 1 68 12 12 THR N N 118.436 0.400 1 69 13 13 LEU H H 7.983 0.020 1 70 13 13 LEU HD1 H 0.807 0.020 2 71 13 13 LEU HD2 H 0.676 0.020 2 72 13 13 LEU C C 180.336 0.400 1 73 13 13 LEU CA C 57.622 0.400 1 74 13 13 LEU CB C 40.529 0.400 1 75 13 13 LEU CD1 C 25.028 0.400 1 76 13 13 LEU CD2 C 22.734 0.400 1 77 13 13 LEU N N 120.285 0.400 1 78 14 14 GLU H H 8.602 0.020 1 79 14 14 GLU C C 178.415 0.400 1 80 14 14 GLU CA C 59.371 0.400 1 81 14 14 GLU CB C 27.743 0.400 1 82 14 14 GLU N N 122.404 0.400 1 83 15 15 ARG H H 7.820 0.020 1 84 15 15 ARG C C 179.121 0.400 1 85 15 15 ARG CA C 58.813 0.400 1 86 15 15 ARG CB C 29.029 0.400 1 87 15 15 ARG N N 120.238 0.400 1 88 16 16 VAL H H 8.152 0.020 1 89 16 16 VAL HG1 H 0.862 0.020 2 90 16 16 VAL HG2 H 0.946 0.020 2 91 16 16 VAL C C 177.050 0.400 1 92 16 16 VAL CA C 65.839 0.400 1 93 16 16 VAL CB C 30.886 0.400 1 94 16 16 VAL CG1 C 22.502 0.400 1 95 16 16 VAL CG2 C 23.279 0.400 1 96 16 16 VAL N N 117.642 0.400 1 97 17 17 THR H H 7.951 0.020 1 98 17 17 THR C C 176.285 0.400 1 99 17 17 THR CA C 67.947 0.400 1 100 17 17 THR N N 117.227 0.400 1 101 18 18 GLU H H 7.699 0.020 1 102 18 18 GLU C C 179.594 0.400 1 103 18 18 GLU CA C 58.918 0.400 1 104 18 18 GLU CB C 28.124 0.400 1 105 18 18 GLU N N 119.114 0.400 1 106 19 19 ILE H H 7.554 0.020 1 107 19 19 ILE HD1 H 0.780 0.020 1 108 19 19 ILE C C 177.308 0.400 1 109 19 19 ILE CA C 65.242 0.400 1 110 19 19 ILE CB C 36.867 0.400 1 111 19 19 ILE CD1 C 13.040 0.400 1 112 19 19 ILE N N 120.991 0.400 1 113 20 20 PHE H H 7.826 0.020 1 114 20 20 PHE C C 178.328 0.400 1 115 20 20 PHE CA C 60.403 0.400 1 116 20 20 PHE CB C 36.347 0.400 1 117 20 20 PHE N N 118.354 0.400 1 118 21 21 LYS H H 8.734 0.020 1 119 21 21 LYS C C 180.464 0.400 1 120 21 21 LYS CA C 59.646 0.400 1 121 21 21 LYS CB C 31.810 0.400 1 122 21 21 LYS N N 118.497 0.400 1 123 22 22 ALA H H 7.821 0.020 1 124 22 22 ALA C C 179.473 0.400 1 125 22 22 ALA CA C 54.576 0.400 1 126 22 22 ALA CB C 17.610 0.400 1 127 22 22 ALA N N 121.963 0.400 1 128 23 23 LEU H H 7.527 0.020 1 129 23 23 LEU HD1 H 0.125 0.020 2 130 23 23 LEU HD2 H 0.516 0.020 2 131 23 23 LEU C C 176.012 0.400 1 132 23 23 LEU CA C 54.567 0.400 1 133 23 23 LEU CB C 41.135 0.400 1 134 23 23 LEU CD1 C 25.406 0.400 1 135 23 23 LEU CD2 C 22.830 0.400 1 136 23 23 LEU N N 116.715 0.400 1 137 24 24 GLY H H 7.620 0.020 1 138 24 24 GLY C C 173.752 0.400 1 139 24 24 GLY CA C 46.901 0.400 1 140 24 24 GLY N N 105.520 0.400 1 141 25 25 ASP H H 8.066 0.020 1 142 25 25 ASP C C 173.916 0.400 1 143 25 25 ASP CA C 53.482 0.400 1 144 25 25 ASP CB C 43.398 0.400 1 145 25 25 ASP N N 121.287 0.400 1 146 26 26 TYR H H 8.837 0.020 1 147 26 26 TYR C C 176.833 0.400 1 148 26 26 TYR CA C 60.695 0.400 1 149 26 26 TYR CB C 38.501 0.400 1 150 26 26 TYR N N 128.755 0.400 1 151 27 27 ASN H H 8.196 0.020 1 152 27 27 ASN HD21 H 7.559 0.020 2 153 27 27 ASN HD22 H 6.919 0.020 2 154 27 27 ASN C C 178.512 0.400 1 155 27 27 ASN CA C 55.831 0.400 1 156 27 27 ASN CB C 37.026 0.400 1 157 27 27 ASN N N 116.261 0.400 1 158 27 27 ASN ND2 N 112.808 0.400 1 159 28 28 ARG H H 8.739 0.020 1 160 28 28 ARG C C 178.805 0.400 1 161 28 28 ARG CA C 62.226 0.400 1 162 28 28 ARG CB C 29.765 0.400 1 163 28 28 ARG N N 121.100 0.400 1 164 29 29 ILE H H 8.178 0.020 1 165 29 29 ILE HD1 H 1.060 0.020 1 166 29 29 ILE C C 178.123 0.400 1 167 29 29 ILE CA C 64.786 0.400 1 168 29 29 ILE CB C 35.517 0.400 1 169 29 29 ILE CD1 C 13.702 0.400 1 170 29 29 ILE N N 120.951 0.400 1 171 30 30 ARG H H 7.785 0.020 1 172 30 30 ARG C C 179.737 0.400 1 173 30 30 ARG CA C 60.245 0.400 1 174 30 30 ARG CB C 30.257 0.400 1 175 30 30 ARG N N 119.580 0.400 1 176 31 31 ILE H H 8.112 0.020 1 177 31 31 ILE HD1 H 0.571 0.020 1 178 31 31 ILE C C 176.944 0.400 1 179 31 31 ILE CA C 65.996 0.400 1 180 31 31 ILE CB C 37.412 0.400 1 181 31 31 ILE CD1 C 13.362 0.400 1 182 31 31 ILE N N 120.698 0.400 1 183 32 32 MET H H 8.004 0.020 1 184 32 32 MET C C 179.468 0.400 1 185 32 32 MET CA C 56.806 0.400 1 186 32 32 MET CB C 29.669 0.400 1 187 32 32 MET N N 118.158 0.400 1 188 33 33 GLU H H 8.783 0.020 1 189 33 33 GLU C C 179.773 0.400 1 190 33 33 GLU CA C 58.302 0.400 1 191 33 33 GLU CB C 28.590 0.400 1 192 33 33 GLU N N 119.493 0.400 1 193 34 34 LEU H H 7.949 0.020 1 194 34 34 LEU HD1 H 0.775 0.020 2 195 34 34 LEU HD2 H 0.784 0.020 2 196 34 34 LEU C C 180.192 0.400 1 197 34 34 LEU CA C 58.983 0.400 1 198 34 34 LEU CB C 41.120 0.400 1 199 34 34 LEU CD1 C 26.084 0.400 1 200 34 34 LEU CD2 C 26.782 0.400 1 201 34 34 LEU N N 124.644 0.400 1 202 35 35 LEU H H 8.206 0.020 1 203 35 35 LEU HD1 H 0.658 0.020 2 204 35 35 LEU HD2 H 0.927 0.020 2 205 35 35 LEU C C 178.658 0.400 1 206 35 35 LEU CA C 55.461 0.400 1 207 35 35 LEU CB C 40.904 0.400 1 208 35 35 LEU CD1 C 26.907 0.400 1 209 35 35 LEU CD2 C 22.967 0.400 1 210 35 35 LEU N N 119.362 0.400 1 211 36 36 SER H H 7.854 0.020 1 212 36 36 SER C C 175.084 0.400 1 213 36 36 SER CA C 60.563 0.400 1 214 36 36 SER CB C 62.259 0.400 1 215 36 36 SER N N 115.117 0.400 1 216 37 37 VAL H H 7.439 0.020 1 217 37 37 VAL HG1 H 0.973 0.020 2 218 37 37 VAL HG2 H 1.064 0.020 2 219 37 37 VAL C C 176.671 0.400 1 220 37 37 VAL CA C 64.330 0.400 1 221 37 37 VAL CB C 31.671 0.400 1 222 37 37 VAL CG1 C 21.168 0.400 1 223 37 37 VAL CG2 C 21.543 0.400 1 224 37 37 VAL N N 122.706 0.400 1 225 38 38 SER H H 7.589 0.020 1 226 38 38 SER C C 172.087 0.400 1 227 38 38 SER CA C 57.365 0.400 1 228 38 38 SER CB C 64.887 0.400 1 229 38 38 SER N N 113.221 0.400 1 230 39 39 GLU H H 8.095 0.020 1 231 39 39 GLU C C 176.595 0.400 1 232 39 39 GLU CA C 56.003 0.400 1 233 39 39 GLU CB C 28.446 0.400 1 234 39 39 GLU N N 121.274 0.400 1 235 40 40 ALA H H 8.565 0.020 1 236 40 40 ALA C C 175.758 0.400 1 237 40 40 ALA CA C 51.704 0.400 1 238 40 40 ALA CB C 23.220 0.400 1 239 40 40 ALA N N 122.847 0.400 1 240 41 41 SER H H 8.503 0.020 1 241 41 41 SER C C 175.365 0.400 1 242 41 41 SER CA C 56.555 0.400 1 243 41 41 SER CB C 63.847 0.400 1 244 41 41 SER N N 117.601 0.400 1 245 42 42 VAL H H 7.881 0.020 1 246 42 42 VAL HG1 H 0.952 0.020 2 247 42 42 VAL HG2 H 1.422 0.020 2 248 42 42 VAL C C 179.576 0.400 1 249 42 42 VAL CA C 68.414 0.400 1 250 42 42 VAL CB C 30.498 0.400 1 251 42 42 VAL CG1 C 20.509 0.400 1 252 42 42 VAL CG2 C 24.626 0.400 1 253 42 42 VAL N N 122.360 0.400 1 254 43 43 GLY H H 9.642 0.020 1 255 43 43 GLY C C 176.700 0.400 1 256 43 43 GLY CA C 46.481 0.400 1 257 43 43 GLY N N 109.489 0.400 1 258 44 44 HIS H H 7.866 0.020 1 259 44 44 HIS C C 177.550 0.400 1 260 44 44 HIS CA C 58.889 0.400 1 261 44 44 HIS CB C 29.071 0.400 1 262 44 44 HIS N N 122.353 0.400 1 263 45 45 ILE H H 8.263 0.020 1 264 45 45 ILE HD1 H 0.765 0.020 1 265 45 45 ILE C C 177.520 0.400 1 266 45 45 ILE CA C 65.708 0.400 1 267 45 45 ILE CB C 37.486 0.400 1 268 45 45 ILE CD1 C 13.990 0.400 1 269 45 45 ILE N N 120.656 0.400 1 270 46 46 SER H H 8.267 0.020 1 271 46 46 SER C C 176.611 0.400 1 272 46 46 SER CA C 61.549 0.400 1 273 46 46 SER CB C 62.254 0.400 1 274 46 46 SER N N 112.638 0.400 1 275 47 47 HIS H H 8.197 0.020 1 276 47 47 HIS C C 177.841 0.400 1 277 47 47 HIS CA C 58.207 0.400 1 278 47 47 HIS CB C 28.225 0.400 1 279 47 47 HIS N N 118.096 0.400 1 280 48 48 GLN H H 8.447 0.020 1 281 48 48 GLN HE21 H 7.260 0.020 2 282 48 48 GLN HE22 H 6.922 0.020 2 283 48 48 GLN C C 177.739 0.400 1 284 48 48 GLN CA C 57.964 0.400 1 285 48 48 GLN CB C 28.164 0.400 1 286 48 48 GLN N N 118.211 0.400 1 287 48 48 GLN NE2 N 112.064 0.400 1 288 49 49 LEU H H 7.668 0.020 1 289 49 49 LEU HD1 H 0.615 0.020 2 290 49 49 LEU HD2 H 0.717 0.020 2 291 49 49 LEU C C 176.268 0.400 1 292 49 49 LEU CA C 53.481 0.400 1 293 49 49 LEU CB C 40.850 0.400 1 294 49 49 LEU CD1 C 27.449 0.400 1 295 49 49 LEU CD2 C 22.363 0.400 1 296 49 49 LEU N N 113.314 0.400 1 297 50 50 ASN H H 7.637 0.020 1 298 50 50 ASN HD21 H 7.503 0.020 2 299 50 50 ASN HD22 H 6.742 0.020 2 300 50 50 ASN C C 173.855 0.400 1 301 50 50 ASN CA C 54.091 0.400 1 302 50 50 ASN CB C 36.430 0.400 1 303 50 50 ASN N N 117.995 0.400 1 304 50 50 ASN ND2 N 111.967 0.400 1 305 51 51 LEU H H 7.980 0.020 1 306 51 51 LEU HD1 H 0.615 0.020 2 307 51 51 LEU HD2 H 0.899 0.020 2 308 51 51 LEU C C 176.495 0.400 1 309 51 51 LEU CA C 51.998 0.400 1 310 51 51 LEU CB C 46.763 0.400 1 311 51 51 LEU CD1 C 25.769 0.400 1 312 51 51 LEU CD2 C 22.509 0.400 1 313 51 51 LEU N N 118.476 0.400 1 314 52 52 SER H H 9.061 0.020 1 315 52 52 SER C C 174.792 0.400 1 316 52 52 SER CA C 57.789 0.400 1 317 52 52 SER CB C 63.318 0.400 1 318 52 52 SER N N 119.663 0.400 1 319 53 53 GLN H H 8.922 0.020 1 320 53 53 GLN HE21 H 7.093 0.020 2 321 53 53 GLN HE22 H 6.839 0.020 2 322 53 53 GLN C C 177.918 0.400 1 323 53 53 GLN CA C 59.938 0.400 1 324 53 53 GLN CB C 26.914 0.400 1 325 53 53 GLN N N 123.488 0.400 1 326 53 53 GLN NE2 N 110.923 0.400 1 327 54 54 SER H H 8.420 0.020 1 328 54 54 SER C C 176.888 0.400 1 329 54 54 SER CA C 60.960 0.400 1 330 54 54 SER CB C 61.789 0.400 1 331 54 54 SER N N 111.990 0.400 1 332 55 55 ASN H H 7.706 0.020 1 333 55 55 ASN HD21 H 7.758 0.020 2 334 55 55 ASN HD22 H 7.030 0.020 2 335 55 55 ASN C C 178.274 0.400 1 336 55 55 ASN CA C 56.365 0.400 1 337 55 55 ASN CB C 38.908 0.400 1 338 55 55 ASN N N 122.115 0.400 1 339 55 55 ASN ND2 N 113.560 0.400 1 340 56 56 VAL H H 8.173 0.020 1 341 56 56 VAL HG1 H 0.846 0.020 2 342 56 56 VAL HG2 H 0.851 0.020 2 343 56 56 VAL C C 178.132 0.400 1 344 56 56 VAL CA C 68.185 0.400 1 345 56 56 VAL CB C 29.881 0.400 1 346 56 56 VAL CG1 C 25.771 0.400 1 347 56 56 VAL CG2 C 25.576 0.400 1 348 56 56 VAL N N 118.801 0.400 1 349 57 57 SER H H 8.637 0.020 1 350 57 57 SER C C 178.202 0.400 1 351 57 57 SER CA C 64.804 0.400 1 352 57 57 SER CB C 62.407 0.400 1 353 57 57 SER N N 116.063 0.400 1 354 58 58 HIS H H 8.246 0.020 1 355 58 58 HIS C C 177.768 0.400 1 356 58 58 HIS CA C 59.656 0.400 1 357 58 58 HIS CB C 27.280 0.400 1 358 58 58 HIS N N 121.222 0.400 1 359 59 59 GLN H H 8.544 0.020 1 360 59 59 GLN C C 179.297 0.400 1 361 59 59 GLN CA C 57.226 0.400 1 362 59 59 GLN CB C 26.753 0.400 1 363 59 59 GLN N N 119.816 0.400 1 364 60 60 LEU H H 8.875 0.020 1 365 60 60 LEU HD1 H -0.170 0.020 2 366 60 60 LEU HD2 H 0.382 0.020 2 367 60 60 LEU C C 178.847 0.400 1 368 60 60 LEU CA C 57.222 0.400 1 369 60 60 LEU CB C 39.419 0.400 1 370 60 60 LEU CD1 C 26.394 0.400 1 371 60 60 LEU CD2 C 21.546 0.400 1 372 60 60 LEU N N 119.322 0.400 1 373 61 61 LYS H H 7.567 0.020 1 374 61 61 LYS C C 179.399 0.400 1 375 61 61 LYS CA C 59.434 0.400 1 376 61 61 LYS CB C 31.235 0.400 1 377 61 61 LYS N N 120.831 0.400 1 378 62 62 LEU H H 7.136 0.020 1 379 62 62 LEU HD1 H 0.992 0.020 2 380 62 62 LEU HD2 H 0.893 0.020 2 381 62 62 LEU C C 180.826 0.400 1 382 62 62 LEU CA C 58.223 0.400 1 383 62 62 LEU CB C 40.933 0.400 1 384 62 62 LEU CD1 C 25.104 0.400 1 385 62 62 LEU CD2 C 23.782 0.400 1 386 62 62 LEU N N 122.052 0.400 1 387 63 63 LEU H H 8.134 0.020 1 388 63 63 LEU HD1 H 0.758 0.020 2 389 63 63 LEU HD2 H 0.908 0.020 2 390 63 63 LEU C C 179.274 0.400 1 391 63 63 LEU CA C 57.509 0.400 1 392 63 63 LEU CB C 41.963 0.400 1 393 63 63 LEU CD1 C 24.753 0.400 1 394 63 63 LEU CD2 C 22.979 0.400 1 395 63 63 LEU N N 119.032 0.400 1 396 64 64 LYS H H 8.954 0.020 1 397 64 64 LYS C C 180.839 0.400 1 398 64 64 LYS CA C 59.241 0.400 1 399 64 64 LYS CB C 31.938 0.400 1 400 64 64 LYS N N 123.177 0.400 1 401 65 65 SER H H 8.163 0.020 1 402 65 65 SER C C 175.337 0.400 1 403 65 65 SER CA C 61.637 0.400 1 404 65 65 SER CB C 62.355 0.400 1 405 65 65 SER N N 118.963 0.400 1 406 66 66 VAL H H 6.781 0.020 1 407 66 66 VAL HG1 H 0.962 0.020 2 408 66 66 VAL HG2 H 0.968 0.020 2 409 66 66 VAL C C 174.757 0.400 1 410 66 66 VAL CA C 60.253 0.400 1 411 66 66 VAL CB C 30.223 0.400 1 412 66 66 VAL CG1 C 22.297 0.400 1 413 66 66 VAL CG2 C 20.232 0.400 1 414 66 66 VAL N N 111.567 0.400 1 415 67 67 HIS H H 7.936 0.020 1 416 67 67 HIS C C 174.031 0.400 1 417 67 67 HIS CA C 56.388 0.400 1 418 67 67 HIS CB C 24.713 0.400 1 419 67 67 HIS N N 114.310 0.400 1 420 68 68 LEU H H 8.349 0.020 1 421 68 68 LEU HD1 H 0.851 0.020 2 422 68 68 LEU HD2 H 0.851 0.020 2 423 68 68 LEU C C 179.160 0.400 1 424 68 68 LEU CA C 56.315 0.400 1 425 68 68 LEU CB C 40.763 0.400 1 426 68 68 LEU CD1 C 24.703 0.400 1 427 68 68 LEU CD2 C 25.930 0.400 1 428 68 68 LEU N N 115.514 0.400 1 429 69 69 VAL H H 7.064 0.020 1 430 69 69 VAL HG1 H 0.810 0.020 2 431 69 69 VAL HG2 H 0.759 0.020 2 432 69 69 VAL C C 173.084 0.400 1 433 69 69 VAL CA C 57.555 0.400 1 434 69 69 VAL CB C 35.032 0.400 1 435 69 69 VAL CG1 C 22.683 0.400 1 436 69 69 VAL CG2 C 19.700 0.400 1 437 69 69 VAL N N 109.145 0.400 1 438 70 70 LYS H H 9.206 0.020 1 439 70 70 LYS C C 172.074 0.400 1 440 70 70 LYS CA C 53.991 0.400 1 441 70 70 LYS CB C 35.017 0.400 1 442 70 70 LYS N N 119.932 0.400 1 443 71 71 ALA H H 8.183 0.020 1 444 71 71 ALA C C 176.552 0.400 1 445 71 71 ALA CA C 50.053 0.400 1 446 71 71 ALA CB C 21.483 0.400 1 447 71 71 ALA N N 120.797 0.400 1 448 72 72 LYS H H 8.279 0.020 1 449 72 72 LYS C C 174.087 0.400 1 450 72 72 LYS CA C 54.014 0.400 1 451 72 72 LYS CB C 34.594 0.400 1 452 72 72 LYS N N 121.136 0.400 1 453 73 73 ARG H H 8.462 0.020 1 454 73 73 ARG C C 176.797 0.400 1 455 73 73 ARG CA C 56.131 0.400 1 456 73 73 ARG CB C 29.835 0.400 1 457 73 73 ARG N N 126.879 0.400 1 458 74 74 GLN H H 8.722 0.020 1 459 74 74 GLN HE21 H 7.467 0.020 2 460 74 74 GLN HE22 H 6.798 0.020 2 461 74 74 GLN C C 174.975 0.400 1 462 74 74 GLN CA C 54.426 0.400 1 463 74 74 GLN CB C 29.876 0.400 1 464 74 74 GLN N N 130.079 0.400 1 465 74 74 GLN NE2 N 111.335 0.400 1 466 75 75 GLY H H 8.841 0.020 1 467 75 75 GLY C C 174.465 0.400 1 468 75 75 GLY CA C 46.634 0.400 1 469 75 75 GLY N N 117.759 0.400 1 470 76 76 GLN H H 8.923 0.020 1 471 76 76 GLN C C 175.954 0.400 1 472 76 76 GLN CA C 57.245 0.400 1 473 76 76 GLN CB C 28.462 0.400 1 474 76 76 GLN N N 125.862 0.400 1 475 77 77 SER H H 7.848 0.020 1 476 77 77 SER C C 172.979 0.400 1 477 77 77 SER CA C 57.194 0.400 1 478 77 77 SER CB C 64.762 0.400 1 479 77 77 SER N N 113.695 0.400 1 480 78 78 MET H H 9.631 0.020 1 481 78 78 MET C C 173.493 0.400 1 482 78 78 MET CA C 53.126 0.400 1 483 78 78 MET CB C 33.625 0.400 1 484 78 78 MET N N 124.504 0.400 1 485 79 79 ILE H H 8.633 0.020 1 486 79 79 ILE HD1 H 0.658 0.020 1 487 79 79 ILE C C 177.110 0.400 1 488 79 79 ILE CA C 58.427 0.400 1 489 79 79 ILE CB C 35.547 0.400 1 490 79 79 ILE CD1 C 10.223 0.400 1 491 79 79 ILE N N 123.450 0.400 1 492 80 80 TYR H H 9.110 0.020 1 493 80 80 TYR C C 174.235 0.400 1 494 80 80 TYR CA C 57.313 0.400 1 495 80 80 TYR CB C 41.183 0.400 1 496 80 80 TYR N N 131.959 0.400 1 497 81 81 SER H H 8.700 0.020 1 498 81 81 SER C C 174.472 0.400 1 499 81 81 SER CA C 55.932 0.400 1 500 81 81 SER CB C 66.048 0.400 1 501 81 81 SER N N 109.757 0.400 1 502 82 82 LEU H H 8.797 0.020 1 503 82 82 LEU HD1 H 0.919 0.020 2 504 82 82 LEU C C 177.092 0.400 1 505 82 82 LEU CA C 55.842 0.400 1 506 82 82 LEU CB C 41.438 0.400 1 507 82 82 LEU CD1 C 23.433 0.400 1 508 82 82 LEU N N 119.759 0.400 1 509 83 83 ASP H H 7.756 0.020 1 510 83 83 ASP C C 175.300 0.400 1 511 83 83 ASP CA C 55.772 0.400 1 512 83 83 ASP CB C 41.527 0.400 1 513 83 83 ASP N N 120.730 0.400 1 514 84 84 ASP H H 6.978 0.020 1 515 84 84 ASP C C 177.486 0.400 1 516 84 84 ASP CA C 54.739 0.400 1 517 84 84 ASP CB C 41.229 0.400 1 518 84 84 ASP N N 114.024 0.400 1 519 85 85 ILE H H 8.452 0.020 1 520 85 85 ILE HG2 H 0.778 0.020 1 521 85 85 ILE HD1 H 0.755 0.020 1 522 85 85 ILE C C 177.933 0.400 1 523 85 85 ILE CA C 61.931 0.400 1 524 85 85 ILE CB C 37.045 0.400 1 525 85 85 ILE CG2 C 17.102 0.400 1 526 85 85 ILE CD1 C 12.432 0.400 1 527 85 85 ILE N N 127.233 0.400 1 528 86 86 HIS H H 8.226 0.020 1 529 86 86 HIS C C 178.702 0.400 1 530 86 86 HIS CA C 58.896 0.400 1 531 86 86 HIS CB C 27.517 0.400 1 532 86 86 HIS N N 123.565 0.400 1 533 87 87 VAL H H 8.112 0.020 1 534 87 87 VAL HG1 H 0.878 0.020 2 535 87 87 VAL HG2 H 0.998 0.020 2 536 87 87 VAL C C 177.222 0.400 1 537 87 87 VAL CA C 65.740 0.400 1 538 87 87 VAL CB C 30.493 0.400 1 539 87 87 VAL CG1 C 22.107 0.400 1 540 87 87 VAL CG2 C 22.878 0.400 1 541 87 87 VAL N N 121.729 0.400 1 542 88 88 ALA H H 7.526 0.020 1 543 88 88 ALA C C 180.430 0.400 1 544 88 88 ALA CA C 55.474 0.400 1 545 88 88 ALA CB C 17.793 0.400 1 546 88 88 ALA N N 122.297 0.400 1 547 89 89 THR H H 8.083 0.020 1 548 89 89 THR C C 175.657 0.400 1 549 89 89 THR CA C 66.329 0.400 1 550 89 89 THR CB C 68.266 0.400 1 551 89 89 THR N N 115.992 0.400 1 552 90 90 MET H H 7.898 0.020 1 553 90 90 MET C C 178.563 0.400 1 554 90 90 MET CA C 58.841 0.400 1 555 90 90 MET CB C 32.387 0.400 1 556 90 90 MET N N 124.006 0.400 1 557 91 91 LEU H H 8.403 0.020 1 558 91 91 LEU HD1 H 1.087 0.020 2 559 91 91 LEU HD2 H 0.955 0.020 2 560 91 91 LEU C C 177.713 0.400 1 561 91 91 LEU CA C 58.159 0.400 1 562 91 91 LEU CB C 40.851 0.400 1 563 91 91 LEU CD1 C 24.256 0.400 1 564 91 91 LEU CD2 C 26.132 0.400 1 565 91 91 LEU N N 120.623 0.400 1 566 92 92 LYS H H 7.802 0.020 1 567 92 92 LYS C C 180.002 0.400 1 568 92 92 LYS CA C 59.444 0.400 1 569 92 92 LYS CB C 31.325 0.400 1 570 92 92 LYS N N 118.940 0.400 1 571 93 93 GLN H H 8.291 0.020 1 572 93 93 GLN HE21 H 7.328 0.020 2 573 93 93 GLN HE22 H 6.823 0.020 2 574 93 93 GLN C C 178.752 0.400 1 575 93 93 GLN CA C 58.337 0.400 1 576 93 93 GLN CB C 27.587 0.400 1 577 93 93 GLN N N 119.191 0.400 1 578 93 93 GLN NE2 N 110.751 0.400 1 579 94 94 ALA H H 8.504 0.020 1 580 94 94 ALA C C 180.479 0.400 1 581 94 94 ALA CA C 54.915 0.400 1 582 94 94 ALA CB C 17.399 0.400 1 583 94 94 ALA N N 124.540 0.400 1 584 95 95 ILE H H 8.341 0.020 1 585 95 95 ILE HD1 H 0.771 0.020 1 586 95 95 ILE C C 177.432 0.400 1 587 95 95 ILE CA C 65.096 0.400 1 588 95 95 ILE CB C 37.281 0.400 1 589 95 95 ILE CD1 C 13.429 0.400 1 590 95 95 ILE N N 119.776 0.400 1 591 96 96 HIS H H 8.022 0.020 1 592 96 96 HIS C C 177.908 0.400 1 593 96 96 HIS CA C 58.920 0.400 1 594 96 96 HIS CB C 28.461 0.400 1 595 96 96 HIS N N 117.952 0.400 1 596 97 97 HIS H H 8.182 0.020 1 597 97 97 HIS C C 176.096 0.400 1 598 97 97 HIS CA C 57.547 0.400 1 599 97 97 HIS CB C 28.099 0.400 1 600 97 97 HIS N N 116.911 0.400 1 601 98 98 ALA H H 7.788 0.020 1 602 98 98 ALA C C 177.570 0.400 1 603 98 98 ALA CA C 52.914 0.400 1 604 98 98 ALA CB C 18.347 0.400 1 605 98 98 ALA N N 120.903 0.400 1 606 99 99 ASN H H 7.505 0.020 1 607 99 99 ASN HD21 H 7.539 0.020 2 608 99 99 ASN HD22 H 6.920 0.020 2 609 99 99 ASN C C 174.575 0.400 1 610 99 99 ASN CA C 52.986 0.400 1 611 99 99 ASN CB C 38.786 0.400 1 612 99 99 ASN N N 116.356 0.400 1 613 99 99 ASN ND2 N 112.578 0.400 1 614 100 100 HIS H H 7.682 0.020 1 615 100 100 HIS CA C 53.157 0.400 1 616 100 100 HIS CB C 28.110 0.400 1 617 100 100 HIS N N 118.964 0.400 1 618 101 101 PRO C C 177.175 0.400 1 619 101 101 PRO CA C 63.168 0.400 1 620 101 101 PRO CB C 31.314 0.400 1 621 102 102 LYS H H 8.317 0.020 1 622 102 102 LYS C C 176.878 0.400 1 623 102 102 LYS CA C 56.106 0.400 1 624 102 102 LYS CB C 31.819 0.400 1 625 102 102 LYS N N 121.361 0.400 1 626 103 103 GLU H H 8.284 0.020 1 627 103 103 GLU C C 176.516 0.400 1 628 103 103 GLU CA C 56.200 0.400 1 629 103 103 GLU CB C 29.463 0.400 1 630 103 103 GLU N N 122.282 0.400 1 631 104 104 SER H H 8.240 0.020 1 632 104 104 SER C C 174.958 0.400 1 633 104 104 SER CA C 58.273 0.400 1 634 104 104 SER CB C 63.388 0.400 1 635 104 104 SER N N 117.004 0.400 1 636 105 105 GLY H H 8.281 0.020 1 637 105 105 GLY C C 173.194 0.400 1 638 105 105 GLY CA C 45.109 0.400 1 639 105 105 GLY N N 111.477 0.400 1 640 106 106 LEU H H 7.610 0.020 1 641 106 106 LEU HD1 H 0.875 0.020 2 642 106 106 LEU HD2 H 0.838 0.020 2 643 106 106 LEU CA C 56.240 0.400 1 644 106 106 LEU CB C 42.488 0.400 1 645 106 106 LEU CD1 C 25.120 0.400 1 646 106 106 LEU CD2 C 23.405 0.400 1 647 106 106 LEU N N 127.496 0.400 1 stop_ save_