data_5116 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Pyrobaculum Aerophilum DsrC/gamma subunit of dissimilatory sulfite reductase (reduced) ; _BMRB_accession_number 5116 _BMRB_flat_file_name bmr5116.str _Entry_type original _Submission_date 2001-08-17 _Accession_date 2001-08-17 _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 Cort J. R. . 2 Kennedy M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "13C chemical shifts" 173 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-01-23 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5115 'oxidized form' stop_ _Original_release_date 2002-01-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Pyrobaculum aerophilum DsrC, an archaeal homologue of the gamma subunit of dissimilatory sulfite reductase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11722571 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort J. R. . 2 Mariappan S.V. S. . 3 Kim C. . . 4 Park M. S. . 5 Peat T. S. . 6 Waldo G. S. . 7 Terwilliger T. C. . 8 Kennedy M. A. . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 268 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5842 _Page_last 5850 _Year 2001 _Details . loop_ _Keyword 'orthogonal helical bundle' stop_ save_ ################################## # Molecular system description # ################################## save_system_DsrC _Saveframe_category molecular_system _Mol_system_name 'gamma subunit of dissimilatory siroheme-sulfite reductase' _Abbreviation_common DsrC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DsrC $DsrC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DsrC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'gamma subunit of dissimilatory sulfite reductase' _Abbreviation_common DsrC _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; MPVKCPGEYQVDGKKVILDE DCFMQNPEDWDEKVAEWLAR ELEGIQKMTEEHWKLVKYLR EYWETFGTCPPIKMVTKETG FSLEKIYQLFPSGPAHGACK VAGAPKPTGCVGSHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 VAL 4 LYS 5 CYS 6 PRO 7 GLY 8 GLU 9 TYR 10 GLN 11 VAL 12 ASP 13 GLY 14 LYS 15 LYS 16 VAL 17 ILE 18 LEU 19 ASP 20 GLU 21 ASP 22 CYS 23 PHE 24 MET 25 GLN 26 ASN 27 PRO 28 GLU 29 ASP 30 TRP 31 ASP 32 GLU 33 LYS 34 VAL 35 ALA 36 GLU 37 TRP 38 LEU 39 ALA 40 ARG 41 GLU 42 LEU 43 GLU 44 GLY 45 ILE 46 GLN 47 LYS 48 MET 49 THR 50 GLU 51 GLU 52 HIS 53 TRP 54 LYS 55 LEU 56 VAL 57 LYS 58 TYR 59 LEU 60 ARG 61 GLU 62 TYR 63 TRP 64 GLU 65 THR 66 PHE 67 GLY 68 THR 69 CYS 70 PRO 71 PRO 72 ILE 73 LYS 74 MET 75 VAL 76 THR 77 LYS 78 GLU 79 THR 80 GLY 81 PHE 82 SER 83 LEU 84 GLU 85 LYS 86 ILE 87 TYR 88 GLN 89 LEU 90 PHE 91 PRO 92 SER 93 GLY 94 PRO 95 ALA 96 HIS 97 GLY 98 ALA 99 CYS 100 LYS 101 VAL 102 ALA 103 GLY 104 ALA 105 PRO 106 LYS 107 PRO 108 THR 109 GLY 110 CYS 111 VAL 112 GLY 113 SER 114 HIS 115 HIS 116 HIS 117 HIS 118 HIS 119 HIS 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 5115 DsrC 100.00 119 100.00 100.00 3.63e-82 PDB 1JI8 "Solution Structure Of Pyrobaculum Aerophilum DsrcGAMMA Subunit Of Dissimilatory Sulfite Reductase" 93.28 111 100.00 100.00 2.89e-75 GB AAL64285 "siroheme-sulfite reductase gamma subunit homolog [Pyrobaculum aerophilum str. IM2]" 93.28 111 99.10 100.00 7.07e-75 REF NP_560103 "siroheme-sulfite reductase subunit gamma-like protein [Pyrobaculum aerophilum str. IM2]" 93.28 111 99.10 100.00 7.07e-75 REF WP_011008753 "siroheme-sulfite reductase subunit gamma [Pyrobaculum aerophilum]" 93.28 111 99.10 100.00 7.07e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $DsrC . 13773 Archaea . Pyrobaculum aerophilum dsrC 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 $DsrC 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_DsrC_reduced _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DsrC . mM 1.5 2.0 '[U-99% 13C; U-99% 15N]' DTT 10 mM . . . 'sodium phosphate' 25 mM . . . 'sodium chloride' 100 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.84 loop_ _Task 'structure solution' stop_ _Details Brunger save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task processing stop_ _Details MSI save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Task collection stop_ _Details Varian save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_4D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _Sample_label . save_ save_3D_13C,15N-simultaneous_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-simultaneous NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_1H-15N_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N _Sample_label . save_ save_HSQC_D2O_exchange_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC D2O exchange' _Sample_label . save_ save_CBCACONNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCC-TOCSY-NNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label . save_ save_CCC-TOCSY-NNH_11 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label . save_ save_CBCACOCAHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _Sample_label . save_ save_13C-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C,15N-simultaneous NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC D2O exchange' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACOCAHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 na temperature 298 1 K 'ionic strength' 0.125 . M pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.0 0.1 na temperature 298 1 K 'ionic strength' 0.125 . M pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '4D 13C-separated NOESY' '3D 13C,15N-simultaneous NOESY' '3D 15N-separated NOESY' HNHA 1H-15N 'HSQC D2O exchange' CBCACONNH HNCACB HCCH-TOCSY HCC-TOCSY-NNH CCC-TOCSY-NNH CBCACOCAHA 13C-HSQC stop_ loop_ _Sample_label $13C-15N_DsrC_reduced stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name DsrC _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 . 3 VAL CA C 61.8 0.1 1 2 . 3 VAL CB C 33.6 0.1 1 3 . 4 LYS H H 7.82 0.01 1 4 . 4 LYS CA C 55.5 0.1 1 5 . 4 LYS CB C 34.0 0.1 1 6 . 4 LYS N N 123.4 0.1 1 7 . 5 CYS H H 8.68 0.01 1 8 . 5 CYS N N 122.4 0.1 1 9 . 6 PRO CA C 63.2 0.1 1 10 . 6 PRO CB C 36.4 0.1 1 11 . 7 GLY H H 8.30 0.01 1 12 . 7 GLY CA C 46.3 0.1 1 13 . 7 GLY N N 104.6 0.1 1 14 . 8 GLU H H 7.80 0.01 1 15 . 8 GLU CA C 54.8 0.1 1 16 . 8 GLU CB C 32.4 0.1 1 17 . 8 GLU N N 119.0 0.1 1 18 . 9 TYR H H 9.03 0.01 1 19 . 9 TYR CA C 57.5 0.1 1 20 . 9 TYR CB C 43.2 0.1 1 21 . 9 TYR N N 123.9 0.1 1 22 . 10 GLN H H 8.51 0.01 1 23 . 10 GLN CA C 54.8 0.1 1 24 . 10 GLN CB C 30.3 0.1 1 25 . 10 GLN N N 121.4 0.1 1 26 . 11 VAL H H 8.90 0.01 1 27 . 11 VAL N N 127.0 0.1 1 28 . 12 ASP H H 8.97 0.01 1 29 . 12 ASP CA C 55.7 0.1 1 30 . 12 ASP CB C 40.6 0.1 1 31 . 12 ASP N N 127.7 0.1 1 32 . 13 GLY H H 8.30 0.01 1 33 . 13 GLY CA C 45.3 0.1 1 34 . 13 GLY N N 104.5 0.1 1 35 . 14 LYS H H 7.92 0.01 1 36 . 14 LYS CA C 54.5 0.1 1 37 . 14 LYS CB C 32.7 0.1 1 38 . 14 LYS N N 121.7 0.1 1 39 . 15 LYS H H 8.29 0.01 1 40 . 15 LYS CA C 55.8 0.1 1 41 . 15 LYS CB C 32.9 0.1 1 42 . 15 LYS N N 123.7 0.1 1 43 . 16 VAL H H 8.94 0.01 1 44 . 16 VAL CA C 62.3 0.1 1 45 . 16 VAL CB C 34.3 0.1 1 46 . 16 VAL N N 126.2 0.1 1 47 . 17 ILE H H 8.55 0.01 1 48 . 17 ILE CA C 60.5 0.1 1 49 . 17 ILE CB C 39.1 0.1 1 50 . 17 ILE N N 128.3 0.1 1 51 . 18 LEU H H 9.31 0.01 1 52 . 18 LEU CA C 52.9 0.1 1 53 . 18 LEU CB C 44.7 0.1 1 54 . 18 LEU N N 126.5 0.1 1 55 . 19 ASP H H 9.18 0.01 1 56 . 19 ASP CA C 52.7 0.1 1 57 . 19 ASP CB C 41.5 0.1 1 58 . 19 ASP N N 123.0 0.1 1 59 . 20 GLU H H 9.25 0.01 1 60 . 20 GLU CA C 59.5 0.1 1 61 . 20 GLU CB C 29.1 0.1 1 62 . 20 GLU N N 116.5 0.1 1 63 . 21 ASP H H 8.26 0.01 1 64 . 21 ASP CA C 54.4 0.1 1 65 . 21 ASP CB C 43.1 0.1 1 66 . 21 ASP N N 119.4 0.1 1 67 . 22 CYS H H 8.26 0.01 1 68 . 22 CYS CA C 55.0 0.1 1 69 . 22 CYS CB C 38.1 0.1 1 70 . 22 CYS N N 110.3 0.1 1 71 . 23 PHE H H 8.47 0.01 1 72 . 23 PHE N N 114.4 0.1 1 73 . 24 MET CA C 58.0 0.1 1 74 . 24 MET CB C 34.1 0.1 1 75 . 25 GLN H H 9.52 0.01 1 76 . 25 GLN CA C 55.6 0.1 1 77 . 25 GLN CB C 30.6 0.1 1 78 . 25 GLN N N 121.2 0.1 1 79 . 26 ASN H H 9.04 0.01 1 80 . 26 ASN N N 116.7 0.1 1 81 . 27 PRO CA C 65.1 0.1 1 82 . 27 PRO CB C 32.4 0.1 1 83 . 28 GLU H H 10.40 0.01 1 84 . 28 GLU CA C 58.8 0.1 1 85 . 28 GLU CB C 28.1 0.1 1 86 . 28 GLU N N 122.1 0.1 1 87 . 29 ASP H H 8.19 0.01 1 88 . 29 ASP CA C 55.0 0.1 1 89 . 29 ASP CB C 41.1 0.1 1 90 . 29 ASP N N 120.3 0.1 1 91 . 30 TRP H H 7.54 0.01 1 92 . 30 TRP CA C 60.9 0.1 1 93 . 30 TRP CB C 30.7 0.1 1 94 . 30 TRP N N 120.1 0.1 1 95 . 31 ASP H H 6.45 0.01 1 96 . 31 ASP CA C 53.7 0.1 1 97 . 31 ASP CB C 41.4 0.1 1 98 . 31 ASP N N 122.3 0.1 1 99 . 32 GLU H H 8.72 0.01 1 100 . 32 GLU CA C 60.7 0.1 1 101 . 32 GLU CB C 29.0 0.1 1 102 . 32 GLU N N 114.9 0.1 1 103 . 33 LYS H H 7.89 0.01 1 104 . 33 LYS CA C 58.9 0.1 1 105 . 33 LYS CB C 31.1 0.1 1 106 . 33 LYS N N 120.4 0.1 1 107 . 34 VAL H H 8.29 0.01 1 108 . 34 VAL CA C 66.9 0.1 1 109 . 34 VAL CB C 32.3 0.1 1 110 . 34 VAL N N 123.5 0.1 1 111 . 35 ALA H H 8.06 0.01 1 112 . 35 ALA CA C 55.8 0.1 1 113 . 35 ALA CB C 19.3 0.1 1 114 . 35 ALA N N 121.6 0.1 1 115 . 36 GLU H H 7.86 0.01 1 116 . 36 GLU CA C 60.3 0.1 1 117 . 36 GLU CB C 30.3 0.1 1 118 . 36 GLU N N 115.2 0.1 1 119 . 37 TRP H H 7.83 0.01 1 120 . 37 TRP CA C 62.6 0.1 1 121 . 37 TRP CB C 30.0 0.1 1 122 . 37 TRP N N 122.6 0.1 1 123 . 38 LEU H H 9.44 0.01 1 124 . 38 LEU CA C 58.1 0.1 1 125 . 38 LEU CB C 43.3 0.1 1 126 . 38 LEU N N 120.0 0.1 1 127 . 39 ALA H H 8.97 0.01 1 128 . 39 ALA CA C 55.3 0.1 1 129 . 39 ALA CB C 18.4 0.1 1 130 . 39 ALA N N 120.0 0.1 1 131 . 40 ARG H H 7.78 0.01 1 132 . 40 ARG CA C 59.4 0.1 1 133 . 40 ARG CB C 31.1 0.1 1 134 . 40 ARG N N 119.0 0.1 1 135 . 41 GLU H H 8.76 0.01 1 136 . 41 GLU CA C 57.5 0.1 1 137 . 41 GLU CB C 28.7 0.1 1 138 . 41 GLU N N 116.3 0.1 1 139 . 42 LEU H H 8.05 0.01 1 140 . 42 LEU CA C 55.4 0.1 1 141 . 42 LEU CB C 41.2 0.1 1 142 . 42 LEU N N 114.0 0.1 1 143 . 43 GLU H H 6.44 0.01 1 144 . 43 GLU CA C 54.8 0.1 1 145 . 43 GLU CB C 33.5 0.1 1 146 . 43 GLU N N 114.6 0.1 1 147 . 44 GLY H H 7.05 0.01 1 148 . 44 GLY CA C 46.5 0.1 1 149 . 44 GLY N N 108.4 0.1 1 150 . 45 ILE H H 7.99 0.01 1 151 . 45 ILE CA C 60.2 0.1 1 152 . 45 ILE CB C 37.5 0.1 1 153 . 45 ILE N N 123.0 0.1 1 154 . 46 GLN H H 8.54 0.01 1 155 . 46 GLN CA C 57.8 0.1 1 156 . 46 GLN CB C 28.2 0.1 1 157 . 46 GLN N N 127.6 0.1 1 158 . 47 LYS H H 7.20 0.01 1 159 . 47 LYS CA C 55.0 0.1 1 160 . 47 LYS CB C 34.4 0.1 1 161 . 47 LYS N N 117.1 0.1 1 162 . 48 MET H H 9.29 0.01 1 163 . 48 MET CA C 56.4 0.1 1 164 . 48 MET CB C 33.4 0.1 1 165 . 48 MET N N 127.6 0.1 1 166 . 49 THR H H 9.36 0.01 1 167 . 49 THR N N 119.0 0.1 1 168 . 50 GLU CA C 60.3 0.1 1 169 . 50 GLU CB C 29.3 0.1 1 170 . 51 GLU H H 8.08 0.01 1 171 . 51 GLU CA C 60.1 0.1 1 172 . 51 GLU CB C 30.9 0.1 1 173 . 51 GLU N N 117.8 0.1 1 174 . 52 HIS H H 7.23 0.01 1 175 . 52 HIS CA C 63.5 0.1 1 176 . 52 HIS CB C 31.7 0.1 1 177 . 52 HIS N N 116.0 0.1 1 178 . 53 TRP H H 8.46 0.01 1 179 . 53 TRP CA C 60.3 0.1 1 180 . 53 TRP CB C 30.3 0.1 1 181 . 53 TRP N N 116.7 0.1 1 182 . 54 LYS H H 8.58 0.01 1 183 . 54 LYS CA C 60.1 0.1 1 184 . 54 LYS CB C 32.9 0.1 1 185 . 54 LYS N N 120.9 0.1 1 186 . 55 LEU H H 7.63 0.01 1 187 . 55 LEU CA C 58.1 0.1 1 188 . 55 LEU CB C 42.1 0.1 1 189 . 55 LEU N N 117.7 0.1 1 190 . 56 VAL H H 8.69 0.01 1 191 . 56 VAL CA C 67.7 0.1 1 192 . 56 VAL CB C 32.2 0.1 1 193 . 56 VAL N N 118.5 0.1 1 194 . 57 LYS H H 9.42 0.01 1 195 . 57 LYS CA C 60.5 0.1 1 196 . 57 LYS CB C 32.1 0.1 1 197 . 57 LYS N N 118.0 0.1 1 198 . 58 TYR H H 7.54 0.01 1 199 . 58 TYR CA C 61.9 0.1 1 200 . 58 TYR CB C 38.5 0.1 1 201 . 58 TYR N N 120.0 0.1 1 202 . 59 LEU H H 8.17 0.01 1 203 . 59 LEU CA C 57.8 0.1 1 204 . 59 LEU CB C 41.5 0.1 1 205 . 59 LEU N N 118.8 0.1 1 206 . 60 ARG H H 8.94 0.01 1 207 . 60 ARG CA C 58.0 0.1 1 208 . 60 ARG CB C 29.2 0.1 1 209 . 60 ARG N N 118.8 0.1 1 210 . 61 GLU H H 8.18 0.01 1 211 . 61 GLU CA C 59.4 0.1 1 212 . 61 GLU CB C 29.4 0.1 1 213 . 61 GLU N N 119.0 0.1 1 214 . 62 TYR H H 8.21 0.01 1 215 . 62 TYR CA C 62.6 0.1 1 216 . 62 TYR CB C 38.7 0.1 1 217 . 62 TYR N N 123.2 0.1 1 218 . 63 TRP H H 8.79 0.01 1 219 . 63 TRP CA C 62.5 0.1 1 220 . 63 TRP CB C 27.9 0.1 1 221 . 63 TRP N N 121.6 0.1 1 222 . 64 GLU H H 9.09 0.01 1 223 . 64 GLU CA C 59.7 0.1 1 224 . 64 GLU CB C 29.9 0.1 1 225 . 64 GLU N N 119.7 0.1 1 226 . 65 THR H H 7.60 0.01 1 227 . 65 THR CA C 65.7 0.1 1 228 . 65 THR CB C 69.2 0.1 1 229 . 65 THR N N 114.0 0.1 1 230 . 66 PHE H H 8.47 0.01 1 231 . 66 PHE CA C 59.3 0.1 1 232 . 66 PHE CB C 40.6 0.1 1 233 . 66 PHE N N 116.9 0.1 1 234 . 67 GLY H H 8.45 0.01 1 235 . 67 GLY CA C 45.8 0.1 1 236 . 67 GLY N N 109.9 0.1 1 237 . 68 THR H H 7.23 0.01 1 238 . 68 THR CA C 59.1 0.1 1 239 . 68 THR CB C 70.2 0.1 1 240 . 68 THR N N 110.2 0.1 1 241 . 69 CYS H H 8.36 0.01 1 242 . 69 CYS N N 118.3 0.1 1 243 . 73 LYS CA C 59.5 0.1 1 244 . 73 LYS CB C 32.2 0.1 1 245 . 74 MET H H 7.09 0.01 1 246 . 74 MET CA C 57.8 0.1 1 247 . 74 MET CB C 32.6 0.1 1 248 . 74 MET N N 118.0 0.1 1 249 . 75 VAL H H 7.66 0.01 1 250 . 75 VAL CA C 66.2 0.1 1 251 . 75 VAL CB C 31.8 0.1 1 252 . 75 VAL N N 119.0 0.1 1 253 . 76 THR H H 8.71 0.01 1 254 . 76 THR CA C 65.6 0.1 1 255 . 76 THR CB C 68.8 0.1 1 256 . 76 THR N N 117.4 0.1 1 257 . 77 LYS H H 7.38 0.01 1 258 . 77 LYS CA C 59.6 0.1 1 259 . 77 LYS CB C 32.8 0.1 1 260 . 77 LYS N N 123.0 0.1 1 261 . 78 GLU H H 8.28 0.01 1 262 . 78 GLU CA C 58.7 0.1 1 263 . 78 GLU CB C 29.9 0.1 1 264 . 78 GLU N N 114.8 0.1 1 265 . 79 THR H H 7.72 0.01 1 266 . 79 THR CA C 62.4 0.1 1 267 . 79 THR CB C 71.4 0.1 1 268 . 79 THR N N 105.6 0.1 1 269 . 80 GLY H H 7.40 0.01 1 270 . 80 GLY CA C 45.3 0.1 1 271 . 80 GLY N N 109.0 0.1 1 272 . 81 PHE H H 7.70 0.01 1 273 . 81 PHE CA C 54.2 0.1 1 274 . 81 PHE CB C 38.3 0.1 1 275 . 81 PHE N N 120.4 0.1 1 276 . 82 SER H H 8.43 0.01 1 277 . 82 SER CA C 56.7 0.1 1 278 . 82 SER CB C 65.2 0.1 1 279 . 82 SER N N 118.5 0.1 1 280 . 83 LEU H H 8.96 0.01 1 281 . 83 LEU CA C 58.7 0.1 1 282 . 83 LEU CB C 42.0 0.1 1 283 . 83 LEU N N 121.9 0.1 1 284 . 84 GLU H H 8.61 0.01 1 285 . 84 GLU CA C 60.3 0.1 1 286 . 84 GLU CB C 29.1 0.1 1 287 . 84 GLU N N 116.8 0.1 1 288 . 85 LYS H H 7.85 0.01 1 289 . 85 LYS CA C 57.8 0.1 1 290 . 85 LYS CB C 31.5 0.1 1 291 . 85 LYS N N 122.4 0.1 1 292 . 86 ILE H H 8.54 0.01 1 293 . 86 ILE CA C 67.4 0.1 1 294 . 86 ILE CB C 37.0 0.1 1 295 . 86 ILE N N 120.0 0.1 1 296 . 87 TYR H H 7.91 0.01 1 297 . 87 TYR CA C 61.8 0.1 1 298 . 87 TYR CB C 39.1 0.1 1 299 . 87 TYR N N 116.8 0.1 1 300 . 88 GLN H H 7.54 0.01 1 301 . 88 GLN CA C 58.1 0.1 1 302 . 88 GLN CB C 28.2 0.1 1 303 . 88 GLN N N 118.8 0.1 1 304 . 89 LEU H H 7.56 0.01 1 305 . 89 LEU CA C 56.4 0.1 1 306 . 89 LEU CB C 43.3 0.1 1 307 . 89 LEU N N 119.0 0.1 1 308 . 90 PHE H H 8.66 0.01 1 309 . 90 PHE N N 115.5 0.1 1 310 . 91 PRO CA C 64.8 0.1 1 311 . 91 PRO CB C 32.3 0.1 1 312 . 92 SER H H 10.30 0.01 1 313 . 92 SER CA C 59.5 0.1 1 314 . 92 SER CB C 61.4 0.1 1 315 . 92 SER N N 113.5 0.1 1 316 . 93 GLY H H 9.04 0.01 1 317 . 93 GLY N N 110.8 0.1 1 318 . 94 PRO CA C 65.5 0.1 1 319 . 94 PRO CB C 31.7 0.1 1 320 . 95 ALA H H 8.06 0.01 1 321 . 95 ALA CA C 54.6 0.1 1 322 . 95 ALA CB C 19.7 0.1 1 323 . 95 ALA N N 120.5 0.1 1 324 . 96 HIS H H 8.22 0.01 1 325 . 96 HIS CA C 57.7 0.1 1 326 . 96 HIS CB C 31.1 0.1 1 327 . 96 HIS N N 112.6 0.1 1 328 . 97 GLY H H 6.70 0.01 1 329 . 97 GLY CA C 46.6 0.1 1 330 . 97 GLY N N 105.2 0.1 1 331 . 98 ALA H H 7.49 0.01 1 332 . 98 ALA CA C 56.2 0.1 1 333 . 98 ALA CB C 18.7 0.1 1 334 . 98 ALA N N 126.7 0.1 1 335 . 99 CYS H H 8.12 0.01 1 336 . 99 CYS CA C 64.8 0.1 1 337 . 99 CYS CB C 26.8 0.1 1 338 . 99 CYS N N 113.6 0.1 1 339 . 100 LYS H H 6.05 0.01 1 340 . 100 LYS CA C 58.6 0.1 1 341 . 100 LYS CB C 32.0 0.1 1 342 . 100 LYS N N 117.9 0.1 1 343 . 101 VAL H H 7.70 0.01 1 344 . 101 VAL CA C 65.9 0.1 1 345 . 101 VAL CB C 31.5 0.1 1 346 . 101 VAL N N 120.6 0.1 1 347 . 102 ALA H H 7.55 0.01 1 348 . 102 ALA CA C 52.0 0.1 1 349 . 102 ALA CB C 18.6 0.1 1 350 . 102 ALA N N 119.5 0.1 1 351 . 103 GLY H H 7.52 0.01 1 352 . 103 GLY CA C 47.1 0.1 1 353 . 103 GLY N N 104.1 0.1 1 354 . 104 ALA H H 6.91 0.01 1 355 . 104 ALA N N 117.2 0.1 1 stop_ save_