data_30194 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the C-terminal multimerization domain of the master biofilm-regulator SinR from Bacillus subtilis ; _BMRB_accession_number 30194 _BMRB_flat_file_name bmr30194.str _Entry_type original _Submission_date 2016-10-13 _Accession_date 2016-10-13 _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 Draughn G. L. . 2 Bobay B. G. . 3 Stowe S. D. . 4 Thompson R. J. . 5 Cavanagh J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 288 "13C chemical shifts" 210 "15N chemical shifts" 54 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-19 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 30192 'Solution Structure of SinI, antagonist to the master biofilm-regulator SinR in Bacillus subtilis' 30193 'Solution Structure of the N-terminal DNA-binding domain of the master biofilm-regulator SinR from Bacillus subtilis' stop_ _Original_release_date 2016-11-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the C-terminal multimerization domain of the master biofilm-regulator SinR from Bacillus subtilis ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Draughn G. L. . 2 Bobay B. G. . 3 Stowe S. D. . 4 Thompson R. J. . 5 Cavanagh J. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HTH-type transcriptional regulator SinR' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, chain 1' $entity_1 'entity_1, chain 2' $entity_1 'entity_1, chain 3' $entity_1 'entity_1, chain 4' $entity_1 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 'HTH-type transcriptional regulator SinR' _Molecular_mass 5722.338 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GSHMEYDGQLDSEWEKLVRD AMTSGVSKKQFREFLDYQKW RKSQKEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 GLU 6 6 TYR 7 7 ASP 8 8 GLY 9 9 GLN 10 10 LEU 11 11 ASP 12 12 SER 13 13 GLU 14 14 TRP 15 15 GLU 16 16 LYS 17 17 LEU 18 18 VAL 19 19 ARG 20 20 ASP 21 21 ALA 22 22 MET 23 23 THR 24 24 SER 25 25 GLY 26 26 VAL 27 27 SER 28 28 LYS 29 29 LYS 30 30 GLN 31 31 PHE 32 32 ARG 33 33 GLU 34 34 PHE 35 35 LEU 36 36 ASP 37 37 TYR 38 38 GLN 39 39 LYS 40 40 TRP 41 41 ARG 42 42 LYS 43 43 SER 44 44 GLN 45 45 LYS 46 46 GLU 47 47 GLU 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 _Gene_mnemonic $entity_1 firmicutes 224308 Bacteria . Bacillus subtilis 168 'sinR, flaD, sin, BSU24610' 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-15N] SinRC, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' $entity_1 1 mM [U-15N] 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] SinRC, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] SinRC, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling MES 20 mM 'natural abundance' $entity_1 1 mM '[U-13C; U-15N]' 'sodium azide' 0.02 % 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name AMBER _Version 14 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _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_4 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_ ############################# # 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_3 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 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' 200 . mM pH 6 . pH pressure 1 . atm temperature 293 . 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 HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, chain 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 2 2 SER C C 176.1600 0.5 1 2 2 2 SER CA C 63.9000 0.5 1 3 2 2 SER CB C 64.1300 0.5 1 4 3 3 HIS H H 7.9960 0.04 1 5 3 3 HIS HA H 4.8500 0.04 1 6 3 3 HIS HB2 H 3.3000 0.04 1 7 3 3 HIS HB3 H 3.3710 0.04 1 8 3 3 HIS HD2 H 7.3400 0.04 1 9 3 3 HIS HE1 H 8.4050 0.04 1 10 3 3 HIS CA C 56.1750 0.5 1 11 3 3 HIS CB C 30.4000 0.5 1 12 3 3 HIS CD2 C 120.3500 0.5 1 13 3 3 HIS CE1 C 137.6950 0.5 1 14 3 3 HIS N N 127.1580 0.5 1 15 4 4 MET H H 8.4740 0.04 1 16 4 4 MET HA H 4.4650 0.04 1 17 4 4 MET HB2 H 2.0680 0.04 1 18 4 4 MET HB3 H 2.1350 0.04 1 19 4 4 MET HE H 2.2300 0.04 1 20 4 4 MET C C 176.3200 0.5 1 21 4 4 MET CA C 56.4410 0.5 1 22 4 4 MET CB C 33.3160 0.5 1 23 4 4 MET CE C 17.5500 0.5 1 24 4 4 MET N N 122.5420 0.5 1 25 5 5 GLU H H 8.3750 0.04 1 26 5 5 GLU HA H 4.4250 0.04 1 27 5 5 GLU HB2 H 2.0200 0.04 1 28 5 5 GLU HB3 H 2.1360 0.04 1 29 5 5 GLU HG2 H 2.3600 0.04 1 30 5 5 GLU HG3 H 2.4070 0.04 1 31 5 5 GLU C C 176.2600 0.5 1 32 5 5 GLU CA C 56.6210 0.5 1 33 5 5 GLU CB C 30.7300 0.5 1 34 5 5 GLU CG C 36.7400 0.5 1 35 5 5 GLU N N 123.0790 0.5 1 36 6 6 TYR H H 8.2610 0.04 1 37 6 6 TYR HA H 4.7300 0.04 1 38 6 6 TYR HB2 H 3.1100 0.04 1 39 6 6 TYR HB3 H 3.2000 0.04 1 40 6 6 TYR HD1 H 7.2950 0.04 3 41 6 6 TYR HD2 H 7.2950 0.04 3 42 6 6 TYR HE1 H 6.9800 0.04 3 43 6 6 TYR HE2 H 6.9800 0.04 3 44 6 6 TYR C C 175.6700 0.5 1 45 6 6 TYR CA C 58.0000 0.5 1 46 6 6 TYR CB C 39.5000 0.5 1 47 6 6 TYR CD1 C 133.5930 0.5 1 48 6 6 TYR CD2 C 133.5930 0.5 1 49 6 6 TYR CE1 C 118.4740 0.5 1 50 6 6 TYR CE2 C 118.4740 0.5 1 51 6 6 TYR N N 121.2530 0.5 1 52 7 7 ASP H H 8.3760 0.04 1 53 7 7 ASP HA H 4.7430 0.04 1 54 7 7 ASP HB2 H 2.8100 0.04 2 55 7 7 ASP HB3 H 2.8100 0.04 2 56 7 7 ASP C C 176.7100 0.5 1 57 7 7 ASP CA C 54.4000 0.5 1 58 7 7 ASP CB C 41.6490 0.5 1 59 7 7 ASP N N 123.4010 0.5 1 60 8 8 GLY H H 7.7850 0.04 1 61 8 8 GLY HA2 H 4.1660 0.04 2 62 8 8 GLY HA3 H 4.1660 0.04 2 63 8 8 GLY C C 174.1300 0.5 1 64 8 8 GLY CA C 46.0000 0.5 1 65 8 8 GLY N N 109.0920 0.5 1 66 9 9 GLN H H 8.2510 0.04 1 67 9 9 GLN HA H 4.4700 0.04 1 68 9 9 GLN HB2 H 2.1200 0.04 1 69 9 9 GLN HB3 H 2.2640 0.04 1 70 9 9 GLN HG2 H 2.5200 0.04 2 71 9 9 GLN HG3 H 2.5200 0.04 2 72 9 9 GLN HE21 H 7.7000 0.04 1 73 9 9 GLN HE22 H 6.9430 0.04 1 74 9 9 GLN C C 176.4400 0.5 1 75 9 9 GLN CA C 56.6200 0.5 1 76 9 9 GLN CB C 30.4500 0.5 1 77 9 9 GLN CG C 34.3000 0.5 1 78 9 9 GLN CD C 180.0530 0.5 1 79 9 9 GLN N N 120.1930 0.5 1 80 9 9 GLN NE2 N 112.9560 0.5 1 81 10 10 LEU H H 8.6830 0.04 1 82 10 10 LEU HA H 4.4110 0.04 1 83 10 10 LEU HB2 H 1.6940 0.04 1 84 10 10 LEU HB3 H 1.9530 0.04 1 85 10 10 LEU HG H 1.9120 0.04 1 86 10 10 LEU HD1 H 1.0350 0.04 2 87 10 10 LEU HD2 H 0.9280 0.04 2 88 10 10 LEU C C 176.9100 0.5 1 89 10 10 LEU CA C 55.7130 0.5 1 90 10 10 LEU CB C 43.1020 0.5 1 91 10 10 LEU CG C 27.9180 0.5 1 92 10 10 LEU CD1 C 26.3740 0.5 1 93 10 10 LEU CD2 C 24.3160 0.5 1 94 10 10 LEU N N 123.7980 0.5 1 95 11 11 ASP H H 7.9100 0.04 1 96 11 11 ASP HA H 4.8300 0.04 1 97 11 11 ASP HB2 H 3.1100 0.04 1 98 11 11 ASP HB3 H 3.3200 0.04 1 99 11 11 ASP C C 176.7300 0.5 1 100 11 11 ASP CA C 54.1500 0.5 1 101 11 11 ASP CB C 42.8000 0.5 1 102 11 11 ASP N N 122.6910 0.5 1 103 12 12 SER H H 8.8450 0.04 1 104 12 12 SER HA H 4.4600 0.04 1 105 12 12 SER HB2 H 4.1450 0.04 2 106 12 12 SER HB3 H 4.1450 0.04 2 107 12 12 SER C C 176.9700 0.5 1 108 12 12 SER CA C 62.2660 0.5 1 109 12 12 SER CB C 63.6400 0.5 1 110 12 12 SER N N 119.0540 0.5 1 111 13 13 GLU H H 8.4340 0.04 1 112 13 13 GLU HA H 4.2900 0.04 1 113 13 13 GLU HB2 H 1.9300 0.04 1 114 13 13 GLU HB3 H 2.1440 0.04 1 115 13 13 GLU HG2 H 2.2600 0.04 1 116 13 13 GLU HG3 H 2.5400 0.04 1 117 13 13 GLU C C 179.9250 0.5 1 118 13 13 GLU CA C 59.5660 0.5 1 119 13 13 GLU CB C 29.9440 0.5 1 120 13 13 GLU CG C 37.0000 0.5 1 121 13 13 GLU N N 123.3880 0.5 1 122 14 14 TRP H H 8.6850 0.04 1 123 14 14 TRP HA H 4.7200 0.04 1 124 14 14 TRP HB2 H 3.3800 0.04 1 125 14 14 TRP HB3 H 3.4170 0.04 1 126 14 14 TRP HD1 H 7.5460 0.04 1 127 14 14 TRP HE1 H 10.4110 0.04 1 128 14 14 TRP HE3 H 7.5550 0.04 1 129 14 14 TRP HZ2 H 7.5340 0.04 1 130 14 14 TRP C C 179.1000 0.5 1 131 14 14 TRP CA C 62.1000 0.5 1 132 14 14 TRP CB C 31.3000 0.5 1 133 14 14 TRP CD1 C 127.3810 0.5 1 134 14 14 TRP CE3 C 120.8180 0.5 1 135 14 14 TRP CZ2 C 114.4900 0.5 1 136 14 14 TRP N N 121.4110 0.5 1 137 14 14 TRP NE1 N 129.0790 0.5 1 138 15 15 GLU H H 8.7530 0.04 1 139 15 15 GLU HA H 3.9720 0.04 1 140 15 15 GLU HB2 H 2.2760 0.04 2 141 15 15 GLU HB3 H 2.2760 0.04 2 142 15 15 GLU HG2 H 2.2780 0.04 1 143 15 15 GLU HG3 H 2.5240 0.04 1 144 15 15 GLU C C 178.1000 0.5 1 145 15 15 GLU CA C 61.1110 0.5 1 146 15 15 GLU CB C 30.0000 0.5 1 147 15 15 GLU CG C 37.2850 0.5 1 148 15 15 GLU N N 118.9490 0.5 1 149 16 16 LYS H H 7.8600 0.04 1 150 16 16 LYS HA H 4.1090 0.04 1 151 16 16 LYS HB2 H 2.1540 0.04 2 152 16 16 LYS HB3 H 2.1540 0.04 2 153 16 16 LYS HG2 H 1.6380 0.04 1 154 16 16 LYS HG3 H 1.7810 0.04 1 155 16 16 LYS HD2 H 1.8790 0.04 2 156 16 16 LYS HD3 H 1.8790 0.04 2 157 16 16 LYS HE2 H 3.1590 0.04 2 158 16 16 LYS HE3 H 3.1590 0.04 2 159 16 16 LYS C C 179.1500 0.5 1 160 16 16 LYS CA C 60.6020 0.5 1 161 16 16 LYS CB C 33.0660 0.5 1 162 16 16 LYS CG C 26.1170 0.5 1 163 16 16 LYS CD C 29.9770 0.5 1 164 16 16 LYS CE C 42.5880 0.5 1 165 16 16 LYS N N 119.2640 0.5 1 166 17 17 LEU H H 7.9150 0.04 1 167 17 17 LEU HA H 4.2710 0.04 1 168 17 17 LEU HB2 H 1.6980 0.04 1 169 17 17 LEU HB3 H 2.3640 0.04 1 170 17 17 LEU HG H 1.9660 0.04 1 171 17 17 LEU HD1 H 0.7790 0.04 2 172 17 17 LEU HD2 H 1.0840 0.04 2 173 17 17 LEU C C 179.1500 0.5 1 174 17 17 LEU CA C 58.8010 0.5 1 175 17 17 LEU CB C 42.3300 0.5 1 176 17 17 LEU CG C 28.4330 0.5 1 177 17 17 LEU CD1 C 26.3740 0.5 1 178 17 17 LEU CD2 C 24.3160 0.5 1 179 17 17 LEU N N 120.5860 0.5 1 180 18 18 VAL H H 8.4800 0.04 1 181 18 18 VAL HA H 3.5520 0.04 1 182 18 18 VAL HB H 2.2760 0.04 1 183 18 18 VAL HG1 H 0.8190 0.04 2 184 18 18 VAL HG2 H 1.1270 0.04 2 185 18 18 VAL C C 177.5900 0.5 1 186 18 18 VAL CA C 67.3780 0.5 1 187 18 18 VAL CB C 31.1880 0.5 1 188 18 18 VAL CG1 C 23.6400 0.5 1 189 18 18 VAL CG2 C 24.6590 0.5 1 190 18 18 VAL N N 119.6560 0.5 1 191 19 19 ARG H H 8.4000 0.04 1 192 19 19 ARG HA H 4.1000 0.04 1 193 19 19 ARG HB2 H 2.0230 0.04 2 194 19 19 ARG HB3 H 2.0230 0.04 2 195 19 19 ARG HG2 H 1.9250 0.04 2 196 19 19 ARG HG3 H 1.9250 0.04 2 197 19 19 ARG HD2 H 3.1900 0.04 1 198 19 19 ARG HD3 H 3.3000 0.04 1 199 19 19 ARG HE H 7.7000 0.04 1 200 19 19 ARG C C 179.4700 0.5 1 201 19 19 ARG CA C 60.7000 0.5 1 202 19 19 ARG CB C 29.9000 0.5 1 203 19 19 ARG CG C 29.1900 0.5 1 204 19 19 ARG CD C 43.8400 0.5 1 205 19 19 ARG N N 120.9910 0.5 1 206 19 19 ARG NE N 92.6210 0.5 1 207 20 20 ASP H H 8.4440 0.04 1 208 20 20 ASP HA H 4.5020 0.04 1 209 20 20 ASP HB2 H 2.8800 0.04 1 210 20 20 ASP HB3 H 2.9860 0.04 1 211 20 20 ASP C C 179.2500 0.5 1 212 20 20 ASP CA C 57.2000 0.5 1 213 20 20 ASP CB C 40.8000 0.5 1 214 20 20 ASP N N 121.8250 0.5 1 215 21 21 ALA H H 8.5100 0.04 1 216 21 21 ALA HA H 3.8710 0.04 1 217 21 21 ALA HB H 1.2300 0.04 1 218 21 21 ALA C C 179.8600 0.5 1 219 21 21 ALA CA C 55.8750 0.5 1 220 21 21 ALA CB C 17.6000 0.5 1 221 21 21 ALA N N 125.0350 0.5 1 222 22 22 MET H H 8.5880 0.04 1 223 22 22 MET HA H 4.1000 0.04 1 224 22 22 MET HB2 H 2.1100 0.04 1 225 22 22 MET HB3 H 2.2200 0.04 1 226 22 22 MET HG2 H 2.4250 0.04 1 227 22 22 MET HG3 H 2.5900 0.04 1 228 22 22 MET HE H 2.0340 0.04 1 229 22 22 MET C C 179.9500 0.5 1 230 22 22 MET CA C 59.9500 0.5 1 231 22 22 MET CB C 34.1000 0.5 1 232 22 22 MET CG C 31.6210 0.5 1 233 22 22 MET CE C 16.7210 0.5 1 234 22 22 MET N N 118.2100 0.5 1 235 23 23 THR H H 8.3800 0.04 1 236 23 23 THR HA H 4.3050 0.04 1 237 23 23 THR HB H 4.5450 0.04 1 238 23 23 THR HG2 H 1.4620 0.04 1 239 23 23 THR C C 176.4100 0.5 1 240 23 23 THR CA C 65.2000 0.5 1 241 23 23 THR CB C 69.7000 0.5 1 242 23 23 THR CG2 C 22.2500 0.5 1 243 23 23 THR N N 113.8150 0.5 1 244 24 24 SER H H 8.0300 0.04 1 245 24 24 SER HA H 4.5640 0.04 1 246 24 24 SER HB2 H 4.0200 0.04 1 247 24 24 SER HB3 H 4.1490 0.04 1 248 24 24 SER C C 174.7200 0.5 1 249 24 24 SER CA C 60.3000 0.5 1 250 24 24 SER CB C 64.4000 0.5 1 251 24 24 SER N N 116.5370 0.5 1 252 25 25 GLY H H 7.8690 0.04 1 253 25 25 GLY HA2 H 4.0100 0.04 1 254 25 25 GLY HA3 H 4.2800 0.04 1 255 25 25 GLY C C 175.0300 0.5 1 256 25 25 GLY CA C 46.2330 0.5 1 257 25 25 GLY N N 109.0580 0.5 1 258 26 26 VAL H H 8.0380 0.04 1 259 26 26 VAL HA H 4.3000 0.04 1 260 26 26 VAL HB H 2.2700 0.04 1 261 26 26 VAL HG1 H 1.3500 0.04 2 262 26 26 VAL HG2 H 1.0600 0.04 2 263 26 26 VAL C C 175.8300 0.5 1 264 26 26 VAL CA C 62.8990 0.5 1 265 26 26 VAL CB C 32.5000 0.5 1 266 26 26 VAL CG1 C 22.3140 0.5 1 267 26 26 VAL CG2 C 22.1000 0.5 1 268 26 26 VAL N N 121.3590 0.5 1 269 27 27 SER H H 8.8170 0.04 1 270 27 27 SER HA H 4.9450 0.04 1 271 27 27 SER HB2 H 4.2350 0.04 1 272 27 27 SER HB3 H 4.5800 0.04 1 273 27 27 SER C C 175.8650 0.5 1 274 27 27 SER CA C 57.8000 0.5 1 275 27 27 SER CB C 65.8300 0.5 1 276 27 27 SER N N 122.1750 0.5 1 277 28 28 LYS H H 8.8350 0.04 1 278 28 28 LYS HA H 4.1700 0.04 1 279 28 28 LYS C C 179.1400 0.5 1 280 28 28 LYS CA C 59.0000 0.5 1 281 28 28 LYS CB C 32.5140 0.5 1 282 28 28 LYS N N 125.4470 0.5 1 283 29 29 LYS H H 8.1080 0.04 1 284 29 29 LYS HA H 4.1800 0.04 1 285 29 29 LYS HB2 H 1.9940 0.04 1 286 29 29 LYS HB3 H 2.1000 0.04 1 287 29 29 LYS HG2 H 1.6110 0.04 1 288 29 29 LYS HG3 H 1.6960 0.04 1 289 29 29 LYS HD2 H 1.8950 0.04 2 290 29 29 LYS HD3 H 1.8950 0.04 2 291 29 29 LYS HE2 H 3.2160 0.04 2 292 29 29 LYS HE3 H 3.2160 0.04 2 293 29 29 LYS C C 179.2700 0.5 1 294 29 29 LYS CA C 60.2000 0.5 1 295 29 29 LYS CB C 33.5800 0.5 1 296 29 29 LYS CG C 25.8600 0.5 1 297 29 29 LYS CD C 30.2350 0.5 1 298 29 29 LYS CE C 42.5880 0.5 1 299 29 29 LYS N N 119.6470 0.5 1 300 30 30 GLN H H 8.1550 0.04 1 301 30 30 GLN HA H 4.4450 0.04 1 302 30 30 GLN HB2 H 2.4170 0.04 1 303 30 30 GLN HB3 H 2.6790 0.04 1 304 30 30 GLN HG2 H 2.7640 0.04 2 305 30 30 GLN HG3 H 2.7640 0.04 2 306 30 30 GLN HE21 H 7.8110 0.04 1 307 30 30 GLN HE22 H 6.9450 0.04 1 308 30 30 GLN C C 179.5300 0.5 1 309 30 30 GLN CA C 59.5660 0.5 1 310 30 30 GLN CB C 29.6130 0.5 1 311 30 30 GLN CG C 35.8300 0.5 1 312 30 30 GLN CD C 179.9330 0.5 1 313 30 30 GLN N N 118.9380 0.5 1 314 30 30 GLN NE2 N 112.3750 0.5 1 315 31 31 PHE H H 8.4420 0.04 1 316 31 31 PHE HA H 4.4700 0.04 1 317 31 31 PHE HB2 H 3.4450 0.04 1 318 31 31 PHE HB3 H 3.5000 0.04 1 319 31 31 PHE HD1 H 7.2330 0.04 3 320 31 31 PHE HD2 H 7.2330 0.04 3 321 31 31 PHE HE1 H 7.3600 0.04 3 322 31 31 PHE HE2 H 7.3600 0.04 3 323 31 31 PHE HZ H 6.8780 0.04 1 324 31 31 PHE C C 177.0500 0.5 1 325 31 31 PHE CA C 61.5000 0.5 1 326 31 31 PHE CB C 40.4000 0.5 1 327 31 31 PHE CD1 C 130.7800 0.5 1 328 31 31 PHE CD2 C 130.7800 0.5 1 329 31 31 PHE CZ C 132.7730 0.5 1 330 31 31 PHE N N 121.4500 0.5 1 331 32 32 ARG H H 8.7990 0.04 1 332 32 32 ARG HA H 4.0200 0.04 1 333 32 32 ARG HB2 H 2.1350 0.04 1 334 32 32 ARG HB3 H 2.2650 0.04 1 335 32 32 ARG HG2 H 1.8800 0.04 1 336 32 32 ARG HG3 H 1.9500 0.04 1 337 32 32 ARG HD2 H 3.3450 0.04 1 338 32 32 ARG HD3 H 3.4650 0.04 1 339 32 32 ARG HE H 7.4500 0.04 1 340 32 32 ARG C C 177.9400 0.5 1 341 32 32 ARG CA C 60.2590 0.5 1 342 32 32 ARG CB C 30.0570 0.5 1 343 32 32 ARG CG C 27.5400 0.5 1 344 32 32 ARG CD C 43.4520 0.5 1 345 32 32 ARG N N 120.5890 0.5 1 346 32 32 ARG NE N 89.4260 0.5 1 347 33 33 GLU H H 8.2260 0.04 1 348 33 33 GLU HA H 4.4430 0.04 1 349 33 33 GLU HB2 H 2.4800 0.04 2 350 33 33 GLU HB3 H 2.4800 0.04 2 351 33 33 GLU HG2 H 2.6900 0.04 1 352 33 33 GLU HG3 H 2.8450 0.04 1 353 33 33 GLU C C 178.5900 0.5 1 354 33 33 GLU CA C 60.4000 0.5 1 355 33 33 GLU CB C 30.3000 0.5 1 356 33 33 GLU CG C 37.5500 0.5 1 357 33 33 GLU N N 119.4190 0.5 1 358 34 34 PHE H H 7.8890 0.04 1 359 34 34 PHE HA H 4.7830 0.04 1 360 34 34 PHE HB2 H 3.1100 0.04 1 361 34 34 PHE HB3 H 3.2000 0.04 1 362 34 34 PHE HD1 H 7.2890 0.04 3 363 34 34 PHE HD2 H 7.2890 0.04 3 364 34 34 PHE C C 177.2900 0.5 1 365 34 34 PHE CA C 57.6500 0.5 1 366 34 34 PHE CB C 39.5660 0.5 1 367 34 34 PHE CD1 C 133.2410 0.5 1 368 34 34 PHE CD2 C 133.2410 0.5 1 369 34 34 PHE N N 121.6700 0.5 1 370 35 35 LEU H H 8.5500 0.04 1 371 35 35 LEU HA H 3.7950 0.04 1 372 35 35 LEU HB2 H 1.7470 0.04 1 373 35 35 LEU HB3 H 1.8650 0.04 1 374 35 35 LEU HG H 1.7500 0.04 1 375 35 35 LEU C C 178.9900 0.5 1 376 35 35 LEU CA C 58.5440 0.5 1 377 35 35 LEU CB C 42.3300 0.5 1 378 35 35 LEU CG C 27.4040 0.5 1 379 35 35 LEU CD1 C 25.3450 0.5 1 380 35 35 LEU CD2 C 25.3450 0.5 1 381 35 35 LEU N N 120.7710 0.5 1 382 36 36 ASP H H 8.8080 0.04 1 383 36 36 ASP HA H 4.5550 0.04 1 384 36 36 ASP HB2 H 3.0500 0.04 1 385 36 36 ASP HB3 H 3.2450 0.04 1 386 36 36 ASP C C 179.2850 0.5 1 387 36 36 ASP CA C 58.1300 0.5 1 388 36 36 ASP CB C 40.6870 0.5 1 389 36 36 ASP N N 121.6380 0.5 1 390 37 37 TYR H H 8.0890 0.04 1 391 37 37 TYR HA H 3.5830 0.04 1 392 37 37 TYR HB2 H 2.4900 0.04 1 393 37 37 TYR HB3 H 2.8380 0.04 1 394 37 37 TYR HD1 H 6.3400 0.04 3 395 37 37 TYR HD2 H 6.3400 0.04 3 396 37 37 TYR HE1 H 6.8640 0.04 3 397 37 37 TYR HE2 H 6.8640 0.04 3 398 37 37 TYR C C 177.3100 0.5 1 399 37 37 TYR CA C 60.3400 0.5 1 400 37 37 TYR CB C 37.4250 0.5 1 401 37 37 TYR CD1 C 133.7100 0.5 1 402 37 37 TYR CD2 C 133.7100 0.5 1 403 37 37 TYR CE1 C 118.0060 0.5 1 404 37 37 TYR CE2 C 118.0060 0.5 1 405 37 37 TYR N N 123.1820 0.5 1 406 38 38 GLN H H 8.0800 0.04 1 407 38 38 GLN HA H 3.5510 0.04 1 408 38 38 GLN HB2 H 1.8400 0.04 1 409 38 38 GLN HB3 H 2.1150 0.04 1 410 38 38 GLN HG2 H 1.7290 0.04 1 411 38 38 GLN HG3 H 1.9620 0.04 1 412 38 38 GLN HE21 H 7.2940 0.04 1 413 38 38 GLN HE22 H 6.0740 0.04 1 414 38 38 GLN C C 179.4100 0.5 1 415 38 38 GLN CA C 58.1000 0.5 1 416 38 38 GLN CB C 27.3500 0.5 1 417 38 38 GLN CG C 33.3000 0.5 1 418 38 38 GLN CD C 178.1010 0.5 1 419 38 38 GLN N N 117.7910 0.5 1 420 38 38 GLN NE2 N 113.6820 0.5 1 421 39 39 LYS H H 8.5650 0.04 1 422 39 39 LYS HA H 4.0010 0.04 1 423 39 39 LYS HB2 H 2.1120 0.04 2 424 39 39 LYS HB3 H 2.1120 0.04 2 425 39 39 LYS HG2 H 1.5620 0.04 1 426 39 39 LYS HG3 H 1.8170 0.04 1 427 39 39 LYS HD2 H 1.8710 0.04 2 428 39 39 LYS HD3 H 1.8710 0.04 2 429 39 39 LYS HE2 H 3.0790 0.04 1 430 39 39 LYS HE3 H 3.1430 0.04 1 431 39 39 LYS C C 175.6500 0.5 1 432 39 39 LYS CA C 60.8600 0.5 1 433 39 39 LYS CB C 33.0660 0.5 1 434 39 39 LYS CG C 26.3740 0.5 1 435 39 39 LYS CD C 30.2350 0.5 1 436 39 39 LYS CE C 42.0730 0.5 1 437 39 39 LYS N N 120.4400 0.5 1 438 40 40 TRP H H 8.0780 0.04 1 439 40 40 TRP HA H 4.0690 0.04 1 440 40 40 TRP HB2 H 3.2100 0.04 1 441 40 40 TRP HB3 H 3.4500 0.04 1 442 40 40 TRP HD1 H 7.4500 0.04 1 443 40 40 TRP HE1 H 9.8080 0.04 1 444 40 40 TRP HE3 H 7.2350 0.04 1 445 40 40 TRP HZ2 H 7.6660 0.04 1 446 40 40 TRP HZ3 H 6.4970 0.04 1 447 40 40 TRP HH2 H 6.5000 0.04 1 448 40 40 TRP C C 179.3400 0.5 1 449 40 40 TRP CA C 61.9000 0.5 1 450 40 40 TRP CB C 28.3160 0.5 1 451 40 40 TRP CD1 C 125.1550 0.5 1 452 40 40 TRP CE3 C 121.9900 0.5 1 453 40 40 TRP CZ2 C 115.5000 0.5 1 454 40 40 TRP CZ3 C 121.2870 0.5 1 455 40 40 TRP CH2 C 121.6390 0.5 1 456 40 40 TRP N N 123.3770 0.5 1 457 40 40 TRP NE1 N 129.8050 0.5 1 458 41 41 ARG H H 8.6620 0.04 1 459 41 41 ARG HA H 3.2800 0.04 1 460 41 41 ARG HB2 H 1.6380 0.04 1 461 41 41 ARG HB3 H 1.6830 0.04 1 462 41 41 ARG HG2 H 1.4700 0.04 2 463 41 41 ARG HG3 H 1.4700 0.04 2 464 41 41 ARG HD2 H 2.9780 0.04 1 465 41 41 ARG HD3 H 3.0320 0.04 1 466 41 41 ARG HE H 7.4950 0.04 1 467 41 41 ARG C C 179.0100 0.5 1 468 41 41 ARG CA C 59.5600 0.5 1 469 41 41 ARG CB C 30.0590 0.5 1 470 41 41 ARG CG C 27.3000 0.5 1 471 41 41 ARG CD C 43.3160 0.5 1 472 41 41 ARG N N 120.8710 0.5 1 473 41 41 ARG NE N 93.3480 0.5 1 474 42 42 LYS H H 7.6960 0.04 1 475 42 42 LYS HA H 4.1800 0.04 1 476 42 42 LYS HB2 H 2.0340 0.04 2 477 42 42 LYS HB3 H 2.0340 0.04 2 478 42 42 LYS HG2 H 1.6550 0.04 1 479 42 42 LYS HG3 H 1.7000 0.04 1 480 42 42 LYS HD2 H 1.8520 0.04 2 481 42 42 LYS HD3 H 1.8520 0.04 2 482 42 42 LYS HE2 H 3.1990 0.04 2 483 42 42 LYS HE3 H 3.1990 0.04 2 484 42 42 LYS C C 177.8200 0.5 1 485 42 42 LYS CA C 58.8010 0.5 1 486 42 42 LYS CB C 32.8080 0.5 1 487 42 42 LYS CG C 25.3450 0.5 1 488 42 42 LYS CD C 29.7200 0.5 1 489 42 42 LYS CE C 42.5880 0.5 1 490 42 42 LYS N N 118.4520 0.5 1 491 43 43 SER H H 7.6000 0.04 1 492 43 43 SER HA H 4.6640 0.04 1 493 43 43 SER HB2 H 3.9950 0.04 2 494 43 43 SER HB3 H 3.9950 0.04 2 495 43 43 SER C C 174.7100 0.5 1 496 43 43 SER CA C 58.6300 0.5 1 497 43 43 SER CB C 64.3000 0.5 1 498 43 43 SER N N 114.2630 0.5 1 499 44 44 GLN H H 7.4150 0.04 1 500 44 44 GLN HA H 4.1400 0.04 1 501 44 44 GLN HB2 H 1.6840 0.04 1 502 44 44 GLN HB3 H 1.9650 0.04 1 503 44 44 GLN HG2 H 1.5280 0.04 1 504 44 44 GLN HG3 H 1.7370 0.04 1 505 44 44 GLN HE21 H 6.5480 0.04 1 506 44 44 GLN HE22 H 6.4370 0.04 1 507 44 44 GLN C C 174.7200 0.5 1 508 44 44 GLN CA C 55.4540 0.5 1 509 44 44 GLN CB C 29.1660 0.5 1 510 44 44 GLN CG C 33.3000 0.5 1 511 44 44 GLN CD C 180.0530 0.5 1 512 44 44 GLN N N 120.6040 0.5 1 513 44 44 GLN NE2 N 113.6820 0.5 1 514 45 45 LYS H H 7.9540 0.04 1 515 45 45 LYS HA H 4.4100 0.04 1 516 45 45 LYS HB2 H 1.8730 0.04 1 517 45 45 LYS HB3 H 1.9700 0.04 1 518 45 45 LYS HG2 H 1.4940 0.04 1 519 45 45 LYS HG3 H 1.5400 0.04 1 520 45 45 LYS HD2 H 1.7990 0.04 2 521 45 45 LYS HD3 H 1.7990 0.04 2 522 45 45 LYS HE2 H 3.1110 0.04 2 523 45 45 LYS HE3 H 3.1110 0.04 2 524 45 45 LYS C C 175.9800 0.5 1 525 45 45 LYS CA C 56.7420 0.5 1 526 45 45 LYS CB C 33.5800 0.5 1 527 45 45 LYS CG C 25.3450 0.5 1 528 45 45 LYS CD C 29.7200 0.5 1 529 45 45 LYS CE C 42.5880 0.5 1 530 45 45 LYS N N 121.1820 0.5 1 531 46 46 GLU H H 8.5750 0.04 1 532 46 46 GLU HA H 4.4200 0.04 1 533 46 46 GLU HB2 H 2.1920 0.04 1 534 46 46 GLU HB3 H 2.0150 0.04 1 535 46 46 GLU HG2 H 2.3520 0.04 2 536 46 46 GLU HG3 H 2.3520 0.04 2 537 46 46 GLU C C 175.6500 0.5 1 538 46 46 GLU CA C 56.6430 0.5 1 539 46 46 GLU CB C 31.0000 0.5 1 540 46 46 GLU CG C 36.8100 0.5 1 541 46 46 GLU N N 122.7190 0.5 1 542 47 47 GLU H H 8.0230 0.04 1 543 47 47 GLU HA H 4.2620 0.04 1 544 47 47 GLU HB2 H 2.0210 0.04 1 545 47 47 GLU HB3 H 2.1780 0.04 1 546 47 47 GLU HG2 H 2.3320 0.04 2 547 47 47 GLU HG3 H 2.3320 0.04 2 548 47 47 GLU C C 180.9300 0.5 1 549 47 47 GLU CA C 58.6050 0.5 1 550 47 47 GLU CB C 31.6490 0.5 1 551 47 47 GLU CG C 36.6430 0.5 1 552 47 47 GLU N N 127.5400 0.5 1 stop_ save_