data_34102 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of B. subtilis Sigma G inhibitor CsfB ; _BMRB_accession_number 34102 _BMRB_flat_file_name bmr34102.str _Entry_type original _Submission_date 2017-02-21 _Accession_date 2017-02-21 _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 Martinez-Lumbreras S. . . 2 Alfano C. . . 3 Atkinson A. . . 4 Isaacson R. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 267 "13C chemical shifts" 166 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-17 update BMRB 'update entry citation' 2018-02-23 original author 'original release' stop_ _Original_release_date 2018-02-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and Functional Insights into Bacillus subtilis Sigma Factor Inhibitor, CsfB. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29526435 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Lumbreras Santiago . . 2 Alfano Caterina . . 3 Evans Nicola J. . 4 Collins Katherine M. . 5 Flanagan Kelly A. . 6 Atkinson 'R Andrew' A. . 7 Krysztofinska Ewelina M. . 8 Vydyanath Anupama . . 9 Jackter Jacquelin . . 10 Fixon-Owoo Sarah . . 11 Camp Amy H. . 12 Isaacson Rivka L. . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 26 _Journal_issue 4 _Journal_ISSN 1878-4186 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 640 _Page_last 648 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Anti-sigma-G factor Gin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_2, 1' $entity_ZN 'entity_2, 2' $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5630.390 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 49 _Mol_residue_sequence ; SMDETVKLNHTCVICDQEKN RGIHLYTKFICLDCERKVIS TSTSDPDYA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 SER 2 1 MET 3 2 ASP 4 3 GLU 5 4 THR 6 5 VAL 7 6 LYS 8 7 LEU 9 8 ASN 10 9 HIS 11 10 THR 12 11 CYS 13 12 VAL 14 13 ILE 15 14 CYS 16 15 ASP 17 16 GLN 18 17 GLU 19 18 LYS 20 19 ASN 21 20 ARG 22 21 GLY 23 22 ILE 24 23 HIS 25 24 LEU 26 25 TYR 27 26 THR 28 27 LYS 29 28 PHE 30 29 ILE 31 30 CYS 32 31 LEU 33 32 ASP 34 33 CYS 35 34 GLU 36 35 ARG 37 36 LYS 38 37 VAL 39 38 ILE 40 39 SER 41 40 THR 42 41 SER 43 42 THR 44 43 SER 45 44 ASP 46 45 PRO 47 46 ASP 48 47 TYR 49 48 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 _Gene_mnemonic $entity_1 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 'csfB, gin, yaaM, BSU00240' 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 uM [U-100% 13C; U-100% 15N] CsfB, 0.5 uM CsfB, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _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_software_3 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_filtered/edited_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered/edited 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250 . mM pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D filtered/edited 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 1' _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 2 MET HA H 4.577 0.000 1 2 1 2 MET HB2 H 2.184 0.001 2 3 1 2 MET HB3 H 2.090 0.002 2 4 1 2 MET HG2 H 2.664 0.001 2 5 1 2 MET HG3 H 2.625 0.001 2 6 1 2 MET HE H 2.163 0.000 1 7 1 2 MET CA C 55.873 0.000 1 8 1 2 MET CB C 32.962 0.003 1 9 1 2 MET CG C 32.131 0.002 1 10 1 2 MET CE C 17.042 0.000 1 11 2 3 ASP H H 8.435 0.000 1 12 2 3 ASP HA H 4.645 0.011 1 13 2 3 ASP HB2 H 2.781 0.004 2 14 2 3 ASP HB3 H 2.656 0.000 2 15 2 3 ASP CA C 54.637 0.007 1 16 2 3 ASP CB C 41.364 0.011 1 17 2 3 ASP N N 122.319 0.000 1 18 3 4 GLU H H 8.481 0.000 1 19 3 4 GLU HA H 4.377 0.005 1 20 3 4 GLU HB2 H 2.158 0.015 2 21 3 4 GLU HB3 H 2.024 0.006 2 22 3 4 GLU HG2 H 2.344 0.005 2 23 3 4 GLU HG3 H 2.297 0.000 2 24 3 4 GLU CA C 57.043 0.001 1 25 3 4 GLU CB C 30.337 0.004 1 26 3 4 GLU CG C 36.441 0.058 1 27 3 4 GLU N N 122.383 0.000 1 28 4 5 THR H H 8.317 0.000 1 29 4 5 THR HA H 4.313 0.004 1 30 4 5 THR HB H 4.253 0.001 1 31 4 5 THR HG2 H 1.274 0.007 1 32 4 5 THR CA C 62.890 0.008 1 33 4 5 THR CB C 69.827 0.000 1 34 4 5 THR CG2 C 22.074 0.004 1 35 4 5 THR N N 115.756 0.000 1 36 5 6 VAL H H 8.017 0.008 1 37 5 6 VAL HA H 4.120 0.003 1 38 5 6 VAL HB H 2.104 0.004 1 39 5 6 VAL HG1 H 0.999 0.001 2 40 5 6 VAL HG2 H 0.963 0.014 2 41 5 6 VAL CA C 62.737 0.026 1 42 5 6 VAL CB C 32.697 0.002 1 43 5 6 VAL CG1 C 20.931 0.026 2 44 5 6 VAL CG2 C 21.128 0.073 2 45 5 6 VAL N N 123.369 0.000 1 46 6 7 LYS H H 8.314 0.001 1 47 6 7 LYS HA H 4.359 0.004 1 48 6 7 LYS HB2 H 1.820 0.002 2 49 6 7 LYS HB3 H 1.752 0.006 2 50 6 7 LYS HG2 H 1.474 0.006 2 51 6 7 LYS HG3 H 1.392 0.005 2 52 6 7 LYS HD2 H 1.705 0.002 2 53 6 7 LYS HE2 H 3.014 0.009 2 54 6 7 LYS CA C 56.053 0.058 1 55 6 7 LYS CB C 33.044 0.009 1 56 6 7 LYS CG C 24.822 0.019 1 57 6 7 LYS CD C 29.008 0.097 1 58 6 7 LYS CE C 42.281 0.000 1 59 6 7 LYS N N 126.188 0.000 1 60 7 8 LEU H H 8.190 0.003 1 61 7 8 LEU HA H 4.305 0.003 1 62 7 8 LEU HB2 H 1.566 0.005 2 63 7 8 LEU HB3 H 1.425 0.007 2 64 7 8 LEU HG H 1.572 0.004 1 65 7 8 LEU HD1 H 0.896 0.006 2 66 7 8 LEU HD2 H 0.838 0.002 2 67 7 8 LEU CA C 55.072 0.004 1 68 7 8 LEU CB C 42.761 0.027 1 69 7 8 LEU CG C 26.945 0.011 1 70 7 8 LEU CD1 C 24.805 0.003 2 71 7 8 LEU CD2 C 23.445 0.071 2 72 7 8 LEU N N 124.450 0.001 1 73 8 9 ASN H H 8.077 0.005 1 74 8 9 ASN HA H 4.725 0.020 1 75 8 9 ASN HB2 H 2.620 0.005 2 76 8 9 ASN HB3 H 2.530 0.008 2 77 8 9 ASN HD21 H 7.508 0.009 1 78 8 9 ASN HD22 H 6.801 0.008 1 79 8 9 ASN CA C 52.486 0.022 1 80 8 9 ASN CB C 40.003 0.072 1 81 8 9 ASN N N 119.041 0.000 1 82 8 9 ASN ND2 N 113.028 0.036 1 83 9 10 HIS H H 8.272 0.018 1 84 9 10 HIS HA H 4.283 0.009 1 85 9 10 HIS HB2 H 2.558 0.007 2 86 9 10 HIS HB3 H 1.456 0.010 2 87 9 10 HIS HD2 H 6.615 0.014 1 88 9 10 HIS CA C 55.138 0.024 1 89 9 10 HIS CB C 31.290 0.043 1 90 9 10 HIS CD2 C 121.286 0.151 1 91 9 10 HIS N N 119.948 0.000 1 92 10 11 THR H H 8.376 0.019 1 93 10 11 THR HA H 4.497 0.004 1 94 10 11 THR HB H 4.013 0.007 1 95 10 11 THR HG2 H 1.059 0.006 1 96 10 11 THR CA C 62.684 0.003 1 97 10 11 THR CB C 69.236 0.046 1 98 10 11 THR CG2 C 21.725 0.011 1 99 10 11 THR N N 117.806 0.010 1 100 11 12 CYS H H 8.903 0.005 1 101 11 12 CYS HA H 4.709 0.015 1 102 11 12 CYS HB2 H 3.782 0.005 2 103 11 12 CYS HB3 H 2.761 0.008 2 104 11 12 CYS CA C 59.536 0.003 1 105 11 12 CYS CB C 32.114 0.087 1 106 11 12 CYS N N 132.201 0.032 1 107 12 13 VAL H H 9.210 0.010 1 108 12 13 VAL HA H 4.387 0.003 1 109 12 13 VAL HB H 2.615 0.009 1 110 12 13 VAL HG1 H 1.263 0.008 2 111 12 13 VAL HG2 H 1.148 0.004 2 112 12 13 VAL CA C 63.460 0.009 1 113 12 13 VAL CB C 32.066 0.067 1 114 12 13 VAL CG1 C 21.851 0.079 2 115 12 13 VAL CG2 C 20.792 0.057 2 116 12 13 VAL N N 127.205 0.026 1 117 13 14 ILE H H 9.353 0.009 1 118 13 14 ILE HA H 4.260 0.009 1 119 13 14 ILE HB H 2.786 0.009 1 120 13 14 ILE HG12 H 1.555 0.008 2 121 13 14 ILE HG13 H 1.068 0.011 2 122 13 14 ILE HG2 H 1.049 0.008 1 123 13 14 ILE HD1 H 0.733 0.009 1 124 13 14 ILE CA C 63.893 0.107 1 125 13 14 ILE CB C 36.536 0.021 1 126 13 14 ILE CG1 C 28.301 0.035 1 127 13 14 ILE CG2 C 19.081 0.077 1 128 13 14 ILE CD1 C 12.961 0.079 1 129 13 14 ILE N N 123.871 0.044 1 130 14 15 CYS H H 8.344 0.006 1 131 14 15 CYS HA H 4.310 0.005 1 132 14 15 CYS HB2 H 2.917 0.004 2 133 14 15 CYS HB3 H 2.463 0.006 2 134 14 15 CYS CA C 59.338 0.207 1 135 14 15 CYS CB C 31.525 0.036 1 136 14 15 CYS N N 118.511 0.026 1 137 15 16 ASP H H 7.822 0.007 1 138 15 16 ASP HA H 4.649 0.013 1 139 15 16 ASP HB2 H 2.980 0.014 2 140 15 16 ASP HB3 H 2.961 0.009 2 141 15 16 ASP CA C 56.706 0.011 1 142 15 16 ASP CB C 39.626 0.000 1 143 15 16 ASP N N 118.284 0.058 1 144 16 17 GLN H H 7.976 0.006 1 145 16 17 GLN HA H 4.699 0.003 1 146 16 17 GLN HB2 H 2.300 0.005 2 147 16 17 GLN HB3 H 2.159 0.004 2 148 16 17 GLN HG2 H 2.515 0.005 2 149 16 17 GLN HG3 H 2.456 0.005 2 150 16 17 GLN HE21 H 7.496 0.003 1 151 16 17 GLN HE22 H 6.907 0.003 1 152 16 17 GLN CA C 54.733 0.003 1 153 16 17 GLN CB C 31.500 0.019 1 154 16 17 GLN CG C 34.138 0.015 1 155 16 17 GLN N N 117.701 0.052 1 156 16 17 GLN NE2 N 113.815 0.026 1 157 17 18 GLU H H 8.625 0.009 1 158 17 18 GLU HA H 4.928 0.005 1 159 17 18 GLU HB2 H 1.964 0.005 2 160 17 18 GLU HB3 H 1.846 0.005 2 161 17 18 GLU HG2 H 2.219 0.004 2 162 17 18 GLU HG3 H 2.107 0.006 2 163 17 18 GLU CA C 56.176 0.012 1 164 17 18 GLU CB C 30.038 0.008 1 165 17 18 GLU CG C 36.840 0.001 1 166 17 18 GLU N N 122.913 0.133 1 167 18 19 LYS H H 8.826 0.007 1 168 18 19 LYS HA H 4.983 0.012 1 169 18 19 LYS HB2 H 2.436 0.012 2 170 18 19 LYS HB3 H 1.930 0.013 2 171 18 19 LYS HG2 H 1.914 0.014 2 172 18 19 LYS HG3 H 1.475 0.013 2 173 18 19 LYS HD2 H 2.100 0.006 2 174 18 19 LYS HD3 H 1.936 0.011 2 175 18 19 LYS HE2 H 3.273 0.009 2 176 18 19 LYS HE3 H 3.149 0.025 2 177 18 19 LYS CA C 54.014 0.008 1 178 18 19 LYS CB C 38.277 0.033 1 179 18 19 LYS CG C 23.875 0.007 1 180 18 19 LYS CD C 28.491 0.003 1 181 18 19 LYS CE C 42.598 0.004 1 182 18 19 LYS N N 126.089 0.011 1 183 19 20 ASN HA H 4.990 0.005 1 184 19 20 ASN HB2 H 3.041 0.003 2 185 19 20 ASN HB3 H 2.895 0.006 2 186 19 20 ASN HD21 H 7.649 0.002 1 187 19 20 ASN HD22 H 6.945 0.004 1 188 19 20 ASN CA C 54.014 0.006 1 189 19 20 ASN CB C 39.935 0.001 1 190 19 20 ASN ND2 N 112.541 0.036 1 191 20 21 ARG H H 7.755 0.001 1 192 20 21 ARG HA H 5.025 0.004 1 193 20 21 ARG HB2 H 1.931 0.013 2 194 20 21 ARG HG2 H 1.864 0.001 2 195 20 21 ARG HG3 H 1.768 0.007 2 196 20 21 ARG HD2 H 3.324 0.006 2 197 20 21 ARG CA C 55.188 0.011 1 198 20 21 ARG CB C 33.540 0.000 1 199 20 21 ARG CG C 27.276 0.142 1 200 20 21 ARG CD C 43.651 0.053 1 201 20 21 ARG N N 118.436 0.038 1 202 21 22 GLY H H 8.473 0.012 1 203 21 22 GLY HA2 H 4.179 0.009 2 204 21 22 GLY HA3 H 3.835 0.010 2 205 21 22 GLY CA C 46.237 0.038 1 206 21 22 GLY N N 112.947 0.064 1 207 22 23 ILE H H 8.666 0.006 1 208 22 23 ILE HA H 4.731 0.005 1 209 22 23 ILE HB H 1.788 0.003 1 210 22 23 ILE HG12 H 1.248 0.004 2 211 22 23 ILE HG13 H 0.891 0.010 2 212 22 23 ILE HG2 H 0.865 0.013 1 213 22 23 ILE HD1 H 0.775 0.007 1 214 22 23 ILE CA C 59.525 0.030 1 215 22 23 ILE CB C 42.453 0.005 1 216 22 23 ILE CG1 C 26.117 0.005 1 217 22 23 ILE CG2 C 18.257 0.015 1 218 22 23 ILE CD1 C 14.597 0.056 1 219 22 23 ILE N N 117.154 0.044 1 220 23 24 HIS H H 8.240 0.008 1 221 23 24 HIS HA H 5.604 0.004 1 222 23 24 HIS HB2 H 2.842 0.004 2 223 23 24 HIS HD2 H 6.855 0.002 1 224 23 24 HIS CA C 55.728 0.024 1 225 23 24 HIS CB C 32.547 0.030 1 226 23 24 HIS CD2 C 120.684 0.101 1 227 23 24 HIS N N 118.929 0.019 1 228 24 25 LEU H H 8.798 0.005 1 229 24 25 LEU HA H 4.406 0.002 1 230 24 25 LEU HB2 H 1.303 0.018 2 231 24 25 LEU HB3 H 1.300 0.022 2 232 24 25 LEU HG H 1.302 0.012 1 233 24 25 LEU HD1 H 0.780 0.011 2 234 24 25 LEU HD2 H 0.642 0.004 2 235 24 25 LEU CA C 54.251 0.008 1 236 24 25 LEU CB C 45.257 0.010 1 237 24 25 LEU CG C 27.349 0.023 1 238 24 25 LEU CD1 C 25.762 0.077 2 239 24 25 LEU CD2 C 25.007 0.088 2 240 24 25 LEU N N 125.431 0.013 1 241 25 26 TYR H H 9.018 0.008 1 242 25 26 TYR HA H 4.316 0.006 1 243 25 26 TYR HB2 H 3.389 0.003 2 244 25 26 TYR HB3 H 3.317 0.002 2 245 25 26 TYR HD1 H 7.083 0.010 3 246 25 26 TYR HD2 H 7.083 0.010 3 247 25 26 TYR HE1 H 6.963 0.004 3 248 25 26 TYR HE2 H 6.963 0.004 3 249 25 26 TYR CA C 59.197 0.234 1 250 25 26 TYR CB C 35.188 0.093 1 251 25 26 TYR CD1 C 133.117 0.057 3 252 25 26 TYR CD2 C 133.117 0.057 3 253 25 26 TYR CE1 C 118.149 0.116 3 254 25 26 TYR CE2 C 118.149 0.116 3 255 25 26 TYR N N 122.442 0.044 1 256 26 27 THR HA H 4.251 0.016 1 257 26 27 THR HB H 4.678 0.003 1 258 26 27 THR HG2 H 1.296 0.017 1 259 26 27 THR CA C 64.053 0.183 1 260 26 27 THR CB C 69.579 0.000 1 261 26 27 THR CG2 C 21.956 0.082 1 262 27 28 LYS H H 8.629 0.006 1 263 27 28 LYS HA H 4.745 0.023 1 264 27 28 LYS HB2 H 2.354 0.006 2 265 27 28 LYS HB3 H 1.927 0.006 2 266 27 28 LYS HG2 H 2.006 0.004 2 267 27 28 LYS HG3 H 1.780 0.003 2 268 27 28 LYS HD2 H 1.935 0.014 2 269 27 28 LYS HE2 H 3.268 0.012 2 270 27 28 LYS HE3 H 3.244 0.014 2 271 27 28 LYS CA C 54.823 0.102 1 272 27 28 LYS CB C 33.727 0.103 1 273 27 28 LYS CG C 25.753 0.017 1 274 27 28 LYS CD C 29.247 0.039 1 275 27 28 LYS CE C 42.707 0.024 1 276 27 28 LYS N N 123.850 0.024 1 277 28 29 PHE H H 8.551 0.004 1 278 28 29 PHE HA H 4.887 0.009 1 279 28 29 PHE HB2 H 2.945 0.006 2 280 28 29 PHE HB3 H 2.660 0.011 2 281 28 29 PHE HD1 H 6.159 0.008 3 282 28 29 PHE HD2 H 6.159 0.008 3 283 28 29 PHE HE1 H 6.748 0.008 3 284 28 29 PHE HE2 H 6.748 0.008 3 285 28 29 PHE HZ H 6.611 0.006 1 286 28 29 PHE CA C 56.392 0.002 1 287 28 29 PHE CB C 40.786 0.000 1 288 28 29 PHE CD1 C 132.239 0.177 3 289 28 29 PHE CD2 C 132.239 0.177 3 290 28 29 PHE CE1 C 130.215 0.099 3 291 28 29 PHE CE2 C 130.215 0.099 3 292 28 29 PHE CZ C 128.451 0.077 1 293 28 29 PHE N N 124.084 0.054 1 294 29 30 ILE H H 8.340 0.007 1 295 29 30 ILE HA H 4.894 0.009 1 296 29 30 ILE HB H 1.436 0.008 1 297 29 30 ILE HG12 H 1.443 0.007 2 298 29 30 ILE HG13 H 0.852 0.006 2 299 29 30 ILE HG2 H 0.748 0.007 1 300 29 30 ILE HD1 H 0.744 0.006 1 301 29 30 ILE CA C 59.484 0.002 1 302 29 30 ILE CB C 40.593 0.048 1 303 29 30 ILE CG1 C 28.654 0.053 1 304 29 30 ILE CG2 C 18.426 0.030 1 305 29 30 ILE CD1 C 15.663 0.111 1 306 29 30 ILE N N 128.341 0.024 1 307 30 31 CYS H H 9.751 0.007 1 308 30 31 CYS HA H 4.522 0.009 1 309 30 31 CYS HB2 H 3.554 0.007 2 310 30 31 CYS HB3 H 2.805 0.007 2 311 30 31 CYS CA C 58.258 0.029 1 312 30 31 CYS CB C 33.574 0.049 1 313 30 31 CYS N N 128.735 0.032 1 314 31 32 LEU H H 8.070 0.008 1 315 31 32 LEU HA H 4.308 0.008 1 316 31 32 LEU HB2 H 1.657 0.002 2 317 31 32 LEU HB3 H 1.524 0.007 2 318 31 32 LEU HG H 1.522 0.004 1 319 31 32 LEU HD1 H 0.938 0.012 2 320 31 32 LEU HD2 H 0.905 0.014 2 321 31 32 LEU CA C 57.478 0.000 1 322 31 32 LEU CB C 42.539 0.022 1 323 31 32 LEU CG C 27.095 0.005 1 324 31 32 LEU CD1 C 24.763 0.042 2 325 31 32 LEU CD2 C 24.866 0.032 2 326 31 32 LEU N N 120.592 0.039 1 327 32 33 ASP H H 7.947 0.009 1 328 32 33 ASP HA H 4.503 0.008 1 329 32 33 ASP HB2 H 2.915 0.004 2 330 32 33 ASP HB3 H 2.787 0.004 2 331 32 33 ASP CA C 58.586 0.001 1 332 32 33 ASP CB C 41.596 0.173 1 333 32 33 ASP N N 119.627 0.002 1 334 33 34 CYS H H 9.068 0.010 1 335 33 34 CYS HA H 3.999 0.004 1 336 33 34 CYS HB2 H 3.041 0.008 2 337 33 34 CYS HB3 H 2.642 0.009 2 338 33 34 CYS CA C 66.225 0.022 1 339 33 34 CYS CB C 28.768 0.149 1 340 33 34 CYS N N 127.717 0.058 1 341 34 35 GLU H H 9.151 0.013 1 342 34 35 GLU HA H 3.462 0.007 1 343 34 35 GLU HB2 H 2.347 0.005 2 344 34 35 GLU HB3 H 1.922 0.006 2 345 34 35 GLU HG2 H 2.116 0.009 2 346 34 35 GLU HG3 H 1.917 0.005 2 347 34 35 GLU CA C 60.571 0.080 1 348 34 35 GLU CB C 29.415 0.105 1 349 34 35 GLU CG C 35.056 0.081 1 350 34 35 GLU N N 123.159 0.080 1 351 35 36 ARG H H 7.958 0.005 1 352 35 36 ARG HA H 3.943 0.007 1 353 35 36 ARG HB2 H 2.020 0.020 2 354 35 36 ARG HB3 H 2.002 0.016 2 355 35 36 ARG HG2 H 1.932 0.005 2 356 35 36 ARG HG3 H 1.745 0.012 2 357 35 36 ARG HD2 H 3.220 0.003 2 358 35 36 ARG CA C 59.454 0.000 1 359 35 36 ARG CB C 30.375 0.215 1 360 35 36 ARG CG C 27.659 0.047 1 361 35 36 ARG CD C 43.506 0.031 1 362 35 36 ARG N N 116.728 0.081 1 363 36 37 LYS H H 7.754 0.006 1 364 36 37 LYS HA H 4.164 0.006 1 365 36 37 LYS HB2 H 2.060 0.007 2 366 36 37 LYS HB3 H 1.934 0.005 2 367 36 37 LYS HG2 H 1.673 0.012 2 368 36 37 LYS HG3 H 1.484 0.007 2 369 36 37 LYS HD2 H 1.688 0.011 2 370 36 37 LYS HE2 H 2.987 0.001 2 371 36 37 LYS CA C 59.211 0.015 1 372 36 37 LYS CB C 32.819 0.081 1 373 36 37 LYS CG C 25.627 0.056 1 374 36 37 LYS CD C 29.223 0.114 1 375 36 37 LYS CE C 42.285 0.000 1 376 36 37 LYS N N 121.561 0.018 1 377 37 38 VAL H H 8.600 0.016 1 378 37 38 VAL HA H 3.418 0.009 1 379 37 38 VAL HB H 2.289 0.009 1 380 37 38 VAL HG1 H 0.890 0.006 2 381 37 38 VAL HG2 H 0.836 0.004 2 382 37 38 VAL CA C 67.076 0.090 1 383 37 38 VAL CB C 31.485 0.071 1 384 37 38 VAL CG1 C 23.153 0.123 2 385 37 38 VAL CG2 C 21.828 0.034 2 386 37 38 VAL N N 123.426 0.194 1 387 38 39 ILE H H 8.045 0.007 1 388 38 39 ILE HA H 3.641 0.011 1 389 38 39 ILE HB H 1.908 0.008 1 390 38 39 ILE HG12 H 1.728 0.009 2 391 38 39 ILE HG13 H 1.106 0.005 2 392 38 39 ILE HG2 H 0.937 0.007 1 393 38 39 ILE HD1 H 0.877 0.009 1 394 38 39 ILE CA C 65.419 0.059 1 395 38 39 ILE CB C 38.486 0.044 1 396 38 39 ILE CG1 C 29.596 0.085 1 397 38 39 ILE CG2 C 17.405 0.055 1 398 38 39 ILE CD1 C 14.222 0.055 1 399 38 39 ILE N N 118.406 0.025 1 400 39 40 SER H H 8.240 0.009 1 401 39 40 SER HA H 4.355 0.007 1 402 39 40 SER HB2 H 4.048 0.009 2 403 39 40 SER HB3 H 4.029 0.012 2 404 39 40 SER CA C 60.817 0.035 1 405 39 40 SER CB C 63.595 0.004 1 406 39 40 SER N N 114.856 0.068 1 407 40 41 THR H H 7.811 0.009 1 408 40 41 THR HA H 4.285 0.003 1 409 40 41 THR HB H 4.289 0.006 1 410 40 41 THR HG2 H 1.308 0.022 1 411 40 41 THR CA C 64.372 0.007 1 412 40 41 THR CB C 69.582 0.005 1 413 40 41 THR CG2 C 21.623 0.109 1 414 40 41 THR N N 116.409 0.044 1 415 41 42 SER H H 7.964 0.015 1 416 41 42 SER HA H 4.396 0.005 1 417 41 42 SER HB2 H 3.904 0.008 2 418 41 42 SER CA C 59.718 0.032 1 419 41 42 SER CB C 63.910 0.147 1 420 41 42 SER N N 117.810 0.084 1 421 42 43 THR H H 8.322 0.006 1 422 42 43 THR HA H 4.457 0.001 1 423 42 43 THR HB H 4.396 0.007 1 424 42 43 THR HG2 H 1.266 0.003 1 425 42 43 THR CA C 62.053 0.000 1 426 42 43 THR CB C 69.812 0.000 1 427 42 43 THR CG2 C 21.630 0.115 1 428 42 43 THR N N 115.911 0.000 1 429 43 44 SER H H 8.165 0.000 1 430 43 44 SER HA H 4.500 0.011 1 431 43 44 SER HB2 H 3.910 0.003 2 432 43 44 SER HB3 H 3.901 0.015 2 433 43 44 SER CA C 58.747 0.114 1 434 43 44 SER CB C 63.910 0.104 1 435 43 44 SER N N 118.641 0.000 1 436 44 45 ASP H H 8.262 0.002 1 437 44 45 ASP HA H 4.947 0.006 1 438 44 45 ASP HB2 H 2.849 0.009 2 439 44 45 ASP HB3 H 2.594 0.009 2 440 44 45 ASP CA C 52.540 0.007 1 441 44 45 ASP CB C 41.585 0.075 1 442 44 45 ASP N N 124.303 0.000 1 443 45 46 PRO HA H 4.419 0.007 1 444 45 46 PRO HB2 H 2.269 0.002 2 445 45 46 PRO HB3 H 1.868 0.004 2 446 45 46 PRO HG2 H 2.026 0.009 2 447 45 46 PRO HD2 H 3.890 0.015 2 448 45 46 PRO HD3 H 3.834 0.008 2 449 45 46 PRO CA C 63.747 0.002 1 450 45 46 PRO CB C 32.220 0.014 1 451 45 46 PRO CG C 27.233 0.017 1 452 45 46 PRO CD C 50.893 0.059 1 453 46 47 ASP H H 8.414 0.006 1 454 46 47 ASP HA H 4.614 0.008 1 455 46 47 ASP HB2 H 2.648 0.008 2 456 46 47 ASP HB3 H 2.586 0.008 2 457 46 47 ASP CA C 54.691 0.003 1 458 46 47 ASP CB C 41.238 0.044 1 459 46 47 ASP N N 119.792 0.061 1 460 47 48 TYR H H 7.858 0.009 1 461 47 48 TYR HA H 4.561 0.007 1 462 47 48 TYR HB2 H 3.176 0.004 2 463 47 48 TYR HB3 H 2.993 0.007 2 464 47 48 TYR HD1 H 7.171 0.005 3 465 47 48 TYR HD2 H 7.171 0.005 3 466 47 48 TYR HE1 H 6.872 0.009 3 467 47 48 TYR HE2 H 6.872 0.009 3 468 47 48 TYR CA C 58.099 0.004 1 469 47 48 TYR CB C 39.000 0.040 1 470 47 48 TYR CD1 C 133.342 0.100 3 471 47 48 TYR CD2 C 133.342 0.100 3 472 47 48 TYR CE1 C 118.312 0.079 3 473 47 48 TYR CE2 C 118.312 0.079 3 474 47 48 TYR N N 121.017 0.000 1 475 48 49 ALA H H 7.663 0.010 1 476 48 49 ALA HA H 4.123 0.014 1 477 48 49 ALA HB H 1.359 0.002 1 478 48 49 ALA CA C 54.014 0.047 1 479 48 49 ALA CB C 20.502 0.000 1 480 48 49 ALA N N 131.601 0.000 1 stop_ save_