data_30136 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Recognition and targeting mechanisms by chaperones in flagella assembly and operation ; _BMRB_accession_number 30136 _BMRB_flat_file_name bmr30136.str _Entry_type original _Submission_date 2016-07-07 _Accession_date 2016-07-07 _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 Khanra N. K. . 2 Rossi P. . . 3 Economou A. . . 4 Kalodimos C. G . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 "13C chemical shifts" 194 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-23 update BMRB 'update entry citation' 2016-08-11 original author 'original release' stop_ _Original_release_date 2016-08-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Recognition and targeting mechanisms by chaperones in flagellum assembly and operation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27528687 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khanra N. K. . 2 Rossi P. . . 3 Economou A. . . 4 Kalodimos C. G. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 113 _Journal_issue 35 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9798 _Page_last 9803 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Flagellar protein FliT' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $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 entity_1 _Molecular_mass 13715.621 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MTSTVEFINRWQRIALLSQS LLELAQRGEWDLLLQQEVSY LQSIETVMEKQTPPGITRSI QDMVAGYIKQTLDNEQLLKG LLQQRLDELSSLIGQSTRQK SLNNAYGRLSGMLLVPDAPG AS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 SER 4 THR 5 VAL 6 GLU 7 PHE 8 ILE 9 ASN 10 ARG 11 TRP 12 GLN 13 ARG 14 ILE 15 ALA 16 LEU 17 LEU 18 SER 19 GLN 20 SER 21 LEU 22 LEU 23 GLU 24 LEU 25 ALA 26 GLN 27 ARG 28 GLY 29 GLU 30 TRP 31 ASP 32 LEU 33 LEU 34 LEU 35 GLN 36 GLN 37 GLU 38 VAL 39 SER 40 TYR 41 LEU 42 GLN 43 SER 44 ILE 45 GLU 46 THR 47 VAL 48 MET 49 GLU 50 LYS 51 GLN 52 THR 53 PRO 54 PRO 55 GLY 56 ILE 57 THR 58 ARG 59 SER 60 ILE 61 GLN 62 ASP 63 MET 64 VAL 65 ALA 66 GLY 67 TYR 68 ILE 69 LYS 70 GLN 71 THR 72 LEU 73 ASP 74 ASN 75 GLU 76 GLN 77 LEU 78 LEU 79 LYS 80 GLY 81 LEU 82 LEU 83 GLN 84 GLN 85 ARG 86 LEU 87 ASP 88 GLU 89 LEU 90 SER 91 SER 92 LEU 93 ILE 94 GLY 95 GLN 96 SER 97 THR 98 ARG 99 GLN 100 LYS 101 SER 102 LEU 103 ASN 104 ASN 105 ALA 106 TYR 107 GLY 108 ARG 109 LEU 110 SER 111 GLY 112 MET 113 LEU 114 LEU 115 VAL 116 PRO 117 ASP 118 ALA 119 PRO 120 GLY 121 ALA 122 SER 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 'Salmonella enterica' 99287 Bacteria . Salmonella typhimurium 'LT2 / SGSC1412 / ATCC 700720' 'fliT, STM1962' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM [U-99% 13C; U-99% 15N; U-99% 2H] FliT, 20 mM potassium phosphate, 100 mM potassium chloride, 0.5 mM EDTA, 5 mM beta-mercaptoethanol, 0.05 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' $entity_1 0.5 mM '[U-99% 13C; U-99% 15N; U-99% 2H]' beta-mercaptoethanol 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 0.08 mM U-[2H,15N] 1H-13C-IVLMAT, 1H-13C-15N FY FliT, 20 mM potassium phosphate, 100 mM potassium chloride, 0.5 mM EDTA, 5 mM beta-mercaptoethanol, 0.05 mM sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling EDTA 0.5 mM 'natural abundance' $entity_1 0.08 mM 'U-[2H,15N] 1H-13C-IVLMAT, 1H-13C-15N FY' beta-mercaptoethanol 5 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.05 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 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 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name TOPSPIN _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 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' 120 . mM pH 7.0 . 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_ _Software_label $software_6 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HNCO' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 MET HE H 2.124 . 1 2 1 1 MET CE C 16.964 . 1 3 4 4 THR HG2 H 1.270 . 1 4 4 4 THR CA C 65.880 . 1 5 4 4 THR CG2 C 21.891 . 1 6 5 5 VAL H H 7.780 . 1 7 5 5 VAL HG1 H 1.105 . 1 8 5 5 VAL HG2 H 1.033 . 1 9 5 5 VAL CA C 65.791 . 1 10 5 5 VAL CG1 C 22.536 . 1 11 5 5 VAL CG2 C 20.955 . 1 12 5 5 VAL N N 120.880 . 1 13 6 6 GLU H H 8.078 . 1 14 6 6 GLU CA C 58.907 . 1 15 6 6 GLU N N 119.850 . 1 16 7 7 PHE H H 7.842 . 1 17 7 7 PHE HD1 H 7.100 . 1 18 7 7 PHE HD2 H 7.100 . 1 19 7 7 PHE HE1 H 7.401 . 1 20 7 7 PHE HE2 H 7.401 . 1 21 7 7 PHE HZ H 7.538 . 1 22 7 7 PHE CA C 60.703 . 1 23 7 7 PHE CD1 C 133.719 . 1 24 7 7 PHE CD2 C 133.719 . 1 25 7 7 PHE CE1 C 132.750 . 1 26 7 7 PHE CE2 C 132.750 . 1 27 7 7 PHE CZ C 132.106 . 1 28 7 7 PHE N N 120.100 . 1 29 8 8 ILE H H 8.145 . 1 30 8 8 ILE HD1 H 1.057 . 1 31 8 8 ILE CA C 65.136 . 1 32 8 8 ILE CD1 C 14.585 . 1 33 8 8 ILE N N 117.140 . 1 34 9 9 ASN H H 8.471 . 1 35 9 9 ASN CA C 55.561 . 1 36 9 9 ASN N N 116.895 . 1 37 10 10 ARG H H 8.536 . 1 38 10 10 ARG CA C 59.083 . 1 39 10 10 ARG N N 119.396 . 1 40 11 11 TRP H H 7.368 . 1 41 11 11 TRP HE1 H 9.281 . 1 42 11 11 TRP CA C 60.227 . 1 43 11 11 TRP N N 118.993 . 1 44 11 11 TRP NE1 N 126.244 . 1 45 12 12 GLN H H 8.619 . 1 46 12 12 GLN CA C 58.510 . 1 47 12 12 GLN N N 121.356 . 1 48 13 13 ARG H H 7.896 . 1 49 13 13 ARG CA C 58.589 . 1 50 13 13 ARG N N 117.423 . 1 51 14 14 ILE H H 7.597 . 1 52 14 14 ILE HD1 H 0.004 . 1 53 14 14 ILE CA C 65.059 . 1 54 14 14 ILE CD1 C 13.245 . 1 55 14 14 ILE N N 120.859 . 1 56 15 15 ALA H H 8.053 . 1 57 15 15 ALA HB H 1.622 . 1 58 15 15 ALA CA C 54.784 . 1 59 15 15 ALA CB C 17.402 . 1 60 15 15 ALA N N 122.820 . 1 61 16 16 LEU H H 8.183 . 1 62 16 16 LEU HD1 H 0.899 . 1 63 16 16 LEU HD2 H 0.921 . 1 64 16 16 LEU CA C 57.529 . 1 65 16 16 LEU CD1 C 25.355 . 1 66 16 16 LEU CD2 C 23.229 . 1 67 16 16 LEU N N 120.551 . 1 68 17 17 LEU H H 8.819 . 1 69 17 17 LEU CA C 57.263 . 1 70 17 17 LEU N N 122.837 . 1 71 18 18 SER H H 8.945 . 1 72 18 18 SER CA C 61.868 . 1 73 18 18 SER N N 116.512 . 1 74 19 19 GLN H H 7.459 . 1 75 19 19 GLN CA C 57.812 . 1 76 19 19 GLN N N 123.629 . 1 77 20 20 SER H H 8.050 . 1 78 20 20 SER CA C 60.954 . 1 79 20 20 SER N N 116.285 . 1 80 21 21 LEU H H 8.225 . 1 81 21 21 LEU HD1 H 0.280 . 1 82 21 21 LEU HD2 H 0.625 . 1 83 21 21 LEU CA C 57.567 . 1 84 21 21 LEU CD1 C 25.148 . 1 85 21 21 LEU CD2 C 23.436 . 1 86 21 21 LEU N N 120.393 . 1 87 22 22 LEU H H 7.368 . 1 88 22 22 LEU HD1 H 0.990 . 1 89 22 22 LEU HD2 H 0.922 . 1 90 22 22 LEU CA C 57.432 . 1 91 22 22 LEU CD1 C 23.449 . 1 92 22 22 LEU CD2 C 26.480 . 1 93 22 22 LEU N N 118.356 . 1 94 23 23 GLU H H 7.996 . 1 95 23 23 GLU CA C 58.931 . 1 96 23 23 GLU N N 118.140 . 1 97 24 24 LEU H H 7.795 . 1 98 24 24 LEU HD1 H 0.921 . 1 99 24 24 LEU HD2 H 0.917 . 1 100 24 24 LEU CA C 57.401 . 1 101 24 24 LEU CD1 C 26.110 . 1 102 24 24 LEU CD2 C 23.675 . 1 103 24 24 LEU N N 118.085 . 1 104 25 25 ALA H H 7.859 . 1 105 25 25 ALA HB H 1.389 . 1 106 25 25 ALA CA C 53.991 . 1 107 25 25 ALA CB C 19.089 . 1 108 25 25 ALA N N 121.092 . 1 109 26 26 GLN H H 8.625 . 1 110 26 26 GLN CA C 58.167 . 1 111 26 26 GLN N N 118.775 . 1 112 27 27 ARG H H 7.485 . 1 113 27 27 ARG CA C 55.719 . 1 114 27 27 ARG N N 115.297 . 1 115 28 28 GLY H H 7.473 . 1 116 28 28 GLY CA C 45.047 . 1 117 28 28 GLY N N 108.715 . 1 118 29 29 GLU H H 7.685 . 1 119 29 29 GLU CA C 53.420 . 1 120 29 29 GLU N N 121.767 . 1 121 30 30 TRP H H 7.086 . 1 122 30 30 TRP HE1 H 10.403 . 1 123 30 30 TRP CA C 59.116 . 1 124 30 30 TRP N N 120.142 . 1 125 30 30 TRP NE1 N 128.162 . 1 126 31 31 ASP H H 8.554 . 1 127 31 31 ASP CA C 57.316 . 1 128 31 31 ASP N N 116.705 . 1 129 32 32 LEU H H 7.970 . 1 130 32 32 LEU HD1 H 0.890 . 1 131 32 32 LEU HD2 H 0.847 . 1 132 32 32 LEU CA C 56.974 . 1 133 32 32 LEU CD1 C 24.438 . 1 134 32 32 LEU CD2 C 22.988 . 1 135 32 32 LEU N N 120.825 . 1 136 33 33 LEU H H 8.194 . 1 137 33 33 LEU HD1 H 1.044 . 1 138 33 33 LEU HD2 H 0.994 . 1 139 33 33 LEU CA C 58.757 . 1 140 33 33 LEU CD1 C 26.448 . 1 141 33 33 LEU CD2 C 26.637 . 1 142 33 33 LEU N N 121.588 . 1 143 34 34 LEU H H 8.213 . 1 144 34 34 LEU HD1 H 0.917 . 1 145 34 34 LEU HD2 H 0.938 . 1 146 34 34 LEU CA C 57.870 . 1 147 34 34 LEU CD1 C 23.646 . 1 148 34 34 LEU CD2 C 26.061 . 1 149 34 34 LEU N N 118.472 . 1 150 35 35 GLN H H 7.526 . 1 151 35 35 GLN CA C 57.943 . 1 152 35 35 GLN N N 116.214 . 1 153 36 36 GLN H H 8.496 . 1 154 36 36 GLN CA C 56.941 . 1 155 36 36 GLN N N 118.900 . 1 156 37 37 GLU H H 8.640 . 1 157 37 37 GLU CA C 59.230 . 1 158 37 37 GLU N N 120.667 . 1 159 38 38 VAL H H 7.288 . 1 160 38 38 VAL HG1 H 1.203 . 1 161 38 38 VAL HG2 H 0.996 . 1 162 38 38 VAL CA C 66.272 . 1 163 38 38 VAL CG1 C 22.104 . 1 164 38 38 VAL CG2 C 20.713 . 1 165 38 38 VAL N N 117.098 . 1 166 39 39 SER H H 7.605 . 1 167 39 39 SER CA C 60.206 . 1 168 39 39 SER N N 113.864 . 1 169 40 40 TYR H H 7.884 . 1 170 40 40 TYR HD1 H 6.853 . 1 171 40 40 TYR HD2 H 6.853 . 1 172 40 40 TYR HE1 H 6.748 . 1 173 40 40 TYR CA C 59.998 . 1 174 40 40 TYR CD1 C 132.912 . 1 175 40 40 TYR CD2 C 132.912 . 1 176 40 40 TYR CE1 C 119.083 . 1 177 40 40 TYR N N 125.289 . 1 178 41 41 LEU H H 8.671 . 1 179 41 41 LEU CA C 57.696 . 1 180 41 41 LEU N N 119.409 . 1 181 42 42 GLN H H 7.944 . 1 182 42 42 GLN CA C 58.180 . 1 183 42 42 GLN N N 117.138 . 1 184 43 43 SER H H 8.044 . 1 185 43 43 SER CA C 62.169 . 1 186 43 43 SER N N 117.067 . 1 187 44 44 ILE H H 7.785 . 1 188 44 44 ILE HD1 H 0.322 . 1 189 44 44 ILE CA C 64.023 . 1 190 44 44 ILE CD1 C 12.514 . 1 191 44 44 ILE N N 123.920 . 1 192 45 45 GLU H H 8.009 . 1 193 45 45 GLU CA C 59.052 . 1 194 45 45 GLU N N 118.772 . 1 195 46 46 THR H H 7.934 . 1 196 46 46 THR HG2 H 1.177 . 1 197 46 46 THR CA C 65.500 . 1 198 46 46 THR CG2 C 21.558 . 1 199 46 46 THR N N 112.187 . 1 200 47 47 VAL H H 7.421 . 1 201 47 47 VAL HG1 H 0.296 . 1 202 47 47 VAL HG2 H 0.286 . 1 203 47 47 VAL CA C 64.176 . 1 204 47 47 VAL CG1 C 22.859 . 1 205 47 47 VAL CG2 C 20.466 . 1 206 47 47 VAL N N 119.068 . 1 207 48 48 MET H H 7.766 . 1 208 48 48 MET HE H 2.079 . 1 209 48 48 MET CA C 56.153 . 1 210 48 48 MET CE C 17.120 . 1 211 48 48 MET N N 118.864 . 1 212 49 49 GLU H H 7.601 . 1 213 49 49 GLU CA C 56.399 . 1 214 49 49 GLU N N 117.405 . 1 215 50 50 LYS H H 7.431 . 1 216 50 50 LYS CA C 54.859 . 1 217 50 50 LYS N N 118.280 . 1 218 51 51 GLN H H 8.374 . 1 219 51 51 GLN CA C 55.121 . 1 220 51 51 GLN N N 120.320 . 1 221 52 52 THR H H 8.354 . 1 222 52 52 THR HG2 H 1.343 . 1 223 52 52 THR CA C 62.182 . 1 224 52 52 THR CG2 C 22.705 . 1 225 52 52 THR N N 116.158 . 1 226 54 54 PRO CA C 62.334 . 1 227 55 55 GLY H H 8.344 . 1 228 55 55 GLY CA C 45.296 . 1 229 55 55 GLY N N 106.869 . 1 230 56 56 ILE H H 7.514 . 1 231 56 56 ILE HD1 H 0.733 . 1 232 56 56 ILE CA C 61.181 . 1 233 56 56 ILE CD1 C 13.096 . 1 234 56 56 ILE N N 117.741 . 1 235 57 57 THR H H 6.951 . 1 236 57 57 THR HG2 H 1.344 . 1 237 57 57 THR CA C 59.494 . 1 238 57 57 THR CG2 C 21.828 . 1 239 57 57 THR N N 114.748 . 1 240 58 58 ARG CA C 58.722 . 1 241 59 59 SER H H 8.197 . 1 242 59 59 SER CA C 61.210 . 1 243 59 59 SER N N 115.768 . 1 244 60 60 ILE H H 7.384 . 1 245 60 60 ILE HD1 H 1.006 . 1 246 60 60 ILE CA C 63.850 . 1 247 60 60 ILE CD1 C 12.445 . 1 248 60 60 ILE N N 122.746 . 1 249 61 61 GLN H H 8.700 . 1 250 61 61 GLN CA C 59.775 . 1 251 61 61 GLN N N 121.246 . 1 252 62 62 ASP H H 8.537 . 1 253 62 62 ASP CA C 56.702 . 1 254 62 62 ASP N N 117.292 . 1 255 63 63 MET H H 7.681 . 1 256 63 63 MET HE H 2.167 . 1 257 63 63 MET CA C 57.881 . 1 258 63 63 MET CE C 16.892 . 1 259 63 63 MET N N 120.946 . 1 260 64 64 VAL H H 8.536 . 1 261 64 64 VAL HG1 H 0.460 . 1 262 64 64 VAL HG2 H 1.067 . 1 263 64 64 VAL CA C 66.299 . 1 264 64 64 VAL CG1 C 22.012 . 1 265 64 64 VAL CG2 C 24.044 . 1 266 64 64 VAL N N 118.999 . 1 267 65 65 ALA H H 8.790 . 1 268 65 65 ALA HB H 1.424 . 1 269 65 65 ALA CA C 55.138 . 1 270 65 65 ALA CB C 17.385 . 1 271 65 65 ALA N N 122.083 . 1 272 66 66 GLY H H 7.643 . 1 273 66 66 GLY CA C 46.431 . 1 274 66 66 GLY N N 103.875 . 1 275 67 67 TYR H H 7.463 . 1 276 67 67 TYR HD1 H 7.083 . 1 277 67 67 TYR HD2 H 7.083 . 1 278 67 67 TYR HE1 H 6.844 . 1 279 67 67 TYR HE2 H 6.844 . 1 280 67 67 TYR CA C 58.473 . 1 281 67 67 TYR CD1 C 132.252 . 1 282 67 67 TYR CD2 C 132.252 . 1 283 67 67 TYR CE1 C 118.803 . 1 284 67 67 TYR CE2 C 118.803 . 1 285 67 67 TYR N N 122.394 . 1 286 68 68 ILE H H 8.389 . 1 287 68 68 ILE HD1 H -0.002 . 1 288 68 68 ILE CA C 65.821 . 1 289 68 68 ILE CD1 C 13.909 . 1 290 68 68 ILE N N 122.603 . 1 291 69 69 LYS H H 8.653 . 1 292 69 69 LYS CA C 59.135 . 1 293 69 69 LYS N N 120.652 . 1 294 70 70 GLN CA C 58.308 . 1 295 71 71 THR H H 7.834 . 1 296 71 71 THR HG2 H 1.552 . 1 297 71 71 THR CA C 66.888 . 1 298 71 71 THR CG2 C 23.244 . 1 299 71 71 THR N N 116.540 . 1 300 72 72 LEU H H 8.538 . 1 301 72 72 LEU HD1 H 0.699 . 1 302 72 72 LEU HD2 H 0.811 . 1 303 72 72 LEU CA C 57.835 . 1 304 72 72 LEU CD1 C 25.285 . 1 305 72 72 LEU CD2 C 22.736 . 1 306 72 72 LEU N N 122.455 . 1 307 73 73 ASP H H 8.832 . 1 308 73 73 ASP CA C 57.286 . 1 309 73 73 ASP N N 120.799 . 1 310 74 74 ASN CA C 57.885 . 1 311 75 75 GLU H H 8.918 . 1 312 75 75 GLU CA C 56.899 . 1 313 75 75 GLU N N 122.028 . 1 314 76 76 GLN H H 8.524 . 1 315 76 76 GLN CA C 55.125 . 1 316 76 76 GLN N N 120.963 . 1 317 77 77 LEU H H 8.864 . 1 318 77 77 LEU HD1 H 0.760 . 1 319 77 77 LEU HD2 H 1.001 . 1 320 77 77 LEU CA C 59.693 . 1 321 77 77 LEU CD1 C 25.360 . 1 322 77 77 LEU CD2 C 25.120 . 1 323 77 77 LEU N N 122.254 . 1 324 78 78 LEU H H 7.908 . 1 325 78 78 LEU HD1 H 0.999 . 1 326 78 78 LEU HD2 H 0.941 . 1 327 78 78 LEU CA C 58.345 . 1 328 78 78 LEU CD1 C 25.355 . 1 329 78 78 LEU CD2 C 22.715 . 1 330 78 78 LEU N N 119.078 . 1 331 79 79 LYS H H 8.276 . 1 332 79 79 LYS CA C 59.735 . 1 333 79 79 LYS N N 118.562 . 1 334 80 80 GLY H H 7.729 . 1 335 80 80 GLY CA C 46.604 . 1 336 80 80 GLY N N 104.585 . 1 337 81 81 LEU H H 7.845 . 1 338 81 81 LEU HD1 H 0.432 . 1 339 81 81 LEU HD2 H 0.482 . 1 340 81 81 LEU CA C 57.370 . 1 341 81 81 LEU CD1 C 25.248 . 1 342 81 81 LEU CD2 C 22.619 . 1 343 81 81 LEU N N 123.272 . 1 344 82 82 LEU H H 8.503 . 1 345 82 82 LEU HD1 H 1.008 . 1 346 82 82 LEU HD2 H 0.969 . 1 347 82 82 LEU CA C 56.967 . 1 348 82 82 LEU CD1 C 25.363 . 1 349 82 82 LEU CD2 C 23.936 . 1 350 82 82 LEU N N 120.967 . 1 351 83 83 GLN H H 8.052 . 1 352 83 83 GLN CA C 58.869 . 1 353 83 83 GLN N N 121.454 . 1 354 84 84 GLN H H 8.281 . 1 355 84 84 GLN CA C 57.334 . 1 356 84 84 GLN N N 119.198 . 1 357 85 85 ARG H H 8.409 . 1 358 85 85 ARG CA C 55.221 . 1 359 85 85 ARG N N 119.744 . 1 360 86 86 LEU HD1 H 0.916 . 1 361 86 86 LEU HD2 H 0.866 . 1 362 86 86 LEU CD1 C 24.403 . 1 363 86 86 LEU CD2 C 23.201 . 1 364 88 88 GLU H H 8.194 . 1 365 88 88 GLU CA C 59.505 . 1 366 88 88 GLU N N 123.177 . 1 367 89 89 LEU H H 9.061 . 1 368 89 89 LEU HD1 H 0.873 . 1 369 89 89 LEU HD2 H 0.886 . 1 370 89 89 LEU CA C 58.425 . 1 371 89 89 LEU CD1 C 24.859 . 1 372 89 89 LEU CD2 C 23.045 . 1 373 89 89 LEU N N 122.096 . 1 374 90 90 SER H H 8.437 . 1 375 90 90 SER CA C 60.885 . 1 376 90 90 SER N N 112.112 . 1 377 91 91 SER H H 7.820 . 1 378 91 91 SER CA C 60.800 . 1 379 91 91 SER N N 117.561 . 1 380 92 92 LEU HD1 H 0.946 . 1 381 92 92 LEU HD2 H 1.124 . 1 382 92 92 LEU CA C 55.969 . 1 383 92 92 LEU CD1 C 25.686 . 1 384 92 92 LEU CD2 C 23.200 . 1 385 93 93 ILE H H 8.471 . 1 386 93 93 ILE HD1 H 0.831 . 1 387 93 93 ILE CA C 62.569 . 1 388 93 93 ILE CD1 C 13.572 . 1 389 93 93 ILE N N 120.598 . 1 390 94 94 GLY H H 7.995 . 1 391 94 94 GLY CA C 45.683 . 1 392 94 94 GLY N N 107.761 . 1 393 95 95 GLN H H 8.047 . 1 394 95 95 GLN CA C 56.022 . 1 395 95 95 GLN N N 120.132 . 1 396 97 97 THR HG2 H 1.097 . 1 397 97 97 THR CG2 C 21.854 . 1 398 98 98 ARG H H 8.440 . 1 399 98 98 ARG N N 118.605 . 1 400 99 99 GLN H H 8.480 . 1 401 99 99 GLN N N 117.668 . 1 402 102 102 LEU HD1 H 0.963 . 1 403 102 102 LEU HD2 H 0.937 . 1 404 102 102 LEU CD1 C 24.773 . 1 405 102 102 LEU CD2 C 24.257 . 1 406 104 104 ASN CA C 54.733 . 1 407 105 105 ALA H H 8.361 . 1 408 105 105 ALA HB H 1.732 . 1 409 105 105 ALA CA C 54.760 . 1 410 105 105 ALA CB C 18.357 . 1 411 105 105 ALA N N 123.410 . 1 412 106 106 TYR H H 8.530 . 1 413 106 106 TYR HD1 H 7.029 . 1 414 106 106 TYR HD2 H 7.027 . 1 415 106 106 TYR HE1 H 6.788 . 1 416 106 106 TYR HE2 H 6.777 . 1 417 106 106 TYR CA C 61.030 . 1 418 106 106 TYR CD1 C 133.015 . 1 419 106 106 TYR CD2 C 133.015 . 1 420 106 106 TYR CE1 C 118.818 . 1 421 106 106 TYR N N 118.146 . 1 422 107 107 GLY H H 8.451 . 1 423 107 107 GLY CA C 46.477 . 1 424 107 107 GLY N N 107.720 . 1 425 108 108 ARG H H 8.014 . 1 426 108 108 ARG CA C 57.901 . 1 427 108 108 ARG N N 120.471 . 1 428 109 109 LEU H H 7.827 . 1 429 109 109 LEU HD1 H 0.766 . 1 430 109 109 LEU HD2 H 0.752 . 1 431 109 109 LEU CA C 56.078 . 1 432 109 109 LEU CD1 C 25.518 . 1 433 109 109 LEU CD2 C 25.106 . 1 434 109 109 LEU N N 119.306 . 1 435 110 110 SER H H 8.003 . 1 436 110 110 SER CA C 59.601 . 1 437 110 110 SER N N 112.306 . 1 438 111 111 GLY H H 7.642 . 1 439 111 111 GLY CA C 44.731 . 1 440 111 111 GLY N N 108.486 . 1 441 112 112 MET H H 7.575 . 1 442 112 112 MET HE H 2.096 . 1 443 112 112 MET CA C 55.639 . 1 444 112 112 MET CE C 17.138 . 1 445 112 112 MET N N 119.261 . 1 446 113 113 LEU H H 8.077 . 1 447 113 113 LEU HD1 H 0.834 . 1 448 113 113 LEU HD2 H 0.766 . 1 449 113 113 LEU CA C 54.316 . 1 450 113 113 LEU CD1 C 25.001 . 1 451 113 113 LEU CD2 C 23.119 . 1 452 113 113 LEU N N 122.192 . 1 453 114 114 LEU H H 8.210 . 1 454 114 114 LEU HD1 H 0.909 . 1 455 114 114 LEU HD2 H 0.852 . 1 456 114 114 LEU CA C 53.987 . 1 457 114 114 LEU CD1 C 24.617 . 1 458 114 114 LEU CD2 C 23.733 . 1 459 114 114 LEU N N 123.822 . 1 460 115 115 VAL H H 8.122 . 1 461 115 115 VAL HG1 H 0.889 . 1 462 115 115 VAL HG2 H 0.968 . 1 463 115 115 VAL CA C 58.917 . 1 464 115 115 VAL CG1 C 19.922 . 1 465 115 115 VAL CG2 C 21.061 . 1 466 115 115 VAL N N 121.702 . 1 467 116 116 PRO CA C 62.578 . 1 468 117 117 ASP H H 8.339 . 1 469 117 117 ASP CA C 53.794 . 1 470 117 117 ASP N N 120.084 . 1 471 118 118 ALA H H 8.168 . 1 472 118 118 ALA HB H 1.355 . 1 473 118 118 ALA CA C 49.834 . 1 474 118 118 ALA CB C 18.278 . 1 475 118 118 ALA N N 124.729 . 1 476 119 119 PRO CA C 62.821 . 1 477 120 120 GLY H H 8.471 . 1 478 120 120 GLY CA C 44.589 . 1 479 120 120 GLY N N 109.358 . 1 480 121 121 ALA H H 8.109 . 1 481 121 121 ALA HB H 1.428 . 1 482 121 121 ALA CA C 51.928 . 1 483 121 121 ALA CB C 19.498 . 1 484 121 121 ALA N N 123.972 . 1 485 122 122 SER H H 7.940 . 1 486 122 122 SER CA C 59.393 . 1 487 122 122 SER N N 120.531 . 1 stop_ save_