data_27189 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; N,H,Ca,Cb chemical shifts and methionine sidechain chemical shifts of the isolated P1 domain of CheA from Escherichia Coli ; _BMRB_accession_number 27189 _BMRB_flat_file_name bmr27189.str _Entry_type original _Submission_date 2017-07-21 _Accession_date 2017-07-21 _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 Minato Yuichi . . 2 Ueda Takumi . . 3 Machiyama Asako . . 4 Iwai Hideo . . 5 Shimada Ichio . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 158 "13C chemical shifts" 254 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-12-14 original BMRB . stop_ _Original_release_date 2017-07-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dynamic domain arrangement of CheA-CheY complex regulates bacterial thermotaxis, as revealed by NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29184123 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Minato Yuichi . . 2 Ueda Takumi . . 3 Machiyama Asako . . 4 Iwai Hideo . . 5 Shimada Ichio . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 7 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16462 _Page_last 16462 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'P1 domain of CheA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'P1 domain of CheA' $P1_domain_of_CheA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_P1_domain_of_CheA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common P1_domain_of_CheA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 132 _Mol_residue_sequence ; MDISDFYQTFFDEADELLAD MEQHLLVLQPEAPDAEQLNA IFRAAHSIKGGAGTFGFSVL QETTHLMENLLDEARRGEMQ LNTDIINLFLETKDIMQEQL DAYKQSQEPDAASFDYICQA LRQLALEAKGET ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 MET 2 4 ASP 3 5 ILE 4 6 SER 5 7 ASP 6 8 PHE 7 9 TYR 8 10 GLN 9 11 THR 10 12 PHE 11 13 PHE 12 14 ASP 13 15 GLU 14 16 ALA 15 17 ASP 16 18 GLU 17 19 LEU 18 20 LEU 19 21 ALA 20 22 ASP 21 23 MET 22 24 GLU 23 25 GLN 24 26 HIS 25 27 LEU 26 28 LEU 27 29 VAL 28 30 LEU 29 31 GLN 30 32 PRO 31 33 GLU 32 34 ALA 33 35 PRO 34 36 ASP 35 37 ALA 36 38 GLU 37 39 GLN 38 40 LEU 39 41 ASN 40 42 ALA 41 43 ILE 42 44 PHE 43 45 ARG 44 46 ALA 45 47 ALA 46 48 HIS 47 49 SER 48 50 ILE 49 51 LYS 50 52 GLY 51 53 GLY 52 54 ALA 53 55 GLY 54 56 THR 55 57 PHE 56 58 GLY 57 59 PHE 58 60 SER 59 61 VAL 60 62 LEU 61 63 GLN 62 64 GLU 63 65 THR 64 66 THR 65 67 HIS 66 68 LEU 67 69 MET 68 70 GLU 69 71 ASN 70 72 LEU 71 73 LEU 72 74 ASP 73 75 GLU 74 76 ALA 75 77 ARG 76 78 ARG 77 79 GLY 78 80 GLU 79 81 MET 80 82 GLN 81 83 LEU 82 84 ASN 83 85 THR 84 86 ASP 85 87 ILE 86 88 ILE 87 89 ASN 88 90 LEU 89 91 PHE 90 92 LEU 91 93 GLU 92 94 THR 93 95 LYS 94 96 ASP 95 97 ILE 96 98 MET 97 99 GLN 98 100 GLU 99 101 GLN 100 102 LEU 101 103 ASP 102 104 ALA 103 105 TYR 104 106 LYS 105 107 GLN 106 108 SER 107 109 GLN 108 110 GLU 109 111 PRO 110 112 ASP 111 113 ALA 112 114 ALA 113 115 SER 114 116 PHE 115 117 ASP 116 118 TYR 117 119 ILE 118 120 CYS 119 121 GLN 120 122 ALA 121 123 LEU 122 124 ARG 123 125 GLN 124 126 LEU 125 127 ALA 126 128 LEU 127 129 GLU 128 130 ALA 129 131 LYS 130 132 GLY 131 133 GLU 132 134 THR 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 $P1_domain_of_CheA 'E. coli' 562 Bacteria . Escherichia coli 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 $P1_domain_of_CheA 'recombinant technology' . Escherichia coli . pET43a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $P1_domain_of_CheA 0.78 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 0.02 . M pH 7.1 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'P1 domain of CheA' _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 1 MET H H 8.47 0.02 1 2 3 1 MET HA H 4.56 0.02 1 3 3 1 MET HB2 H 2.08 0.02 2 4 3 1 MET HB3 H 2.08 0.02 2 5 3 1 MET HG2 H 2.59 0.02 2 6 3 1 MET HG3 H 2.66 0.02 2 7 3 1 MET HE H 2.12 0.02 1 8 3 1 MET CA C 55.7 0.2 1 9 3 1 MET CB C 33.1 0.2 1 10 3 1 MET CG C 31.8 0.2 1 11 3 1 MET CE C 16.8 0.2 1 12 3 1 MET N N 122.0 0.2 1 13 4 2 ASP H H 8.47 0.02 1 14 4 2 ASP CA C 54.1 0.2 1 15 4 2 ASP CB C 41.5 0.2 1 16 4 2 ASP N N 122.1 0.2 1 17 5 3 ILE H H 8.22 0.02 1 18 5 3 ILE CA C 61.9 0.2 1 19 5 3 ILE CB C 38.6 0.2 1 20 5 3 ILE N N 121.4 0.2 1 21 7 5 ASP H H 8.28 0.02 1 22 7 5 ASP CA C 55.8 0.2 1 23 7 5 ASP CB C 40.7 0.2 1 24 7 5 ASP N N 122.0 0.2 1 25 8 6 PHE H H 7.97 0.02 1 26 8 6 PHE CA C 59.3 0.2 1 27 8 6 PHE CB C 38.8 0.2 1 28 8 6 PHE N N 119.4 0.2 1 29 9 7 TYR H H 7.7 0.02 1 30 9 7 TYR CA C 59.1 0.2 1 31 9 7 TYR CB C 37.9 0.2 1 32 9 7 TYR N N 118.4 0.2 1 33 10 8 GLN H H 7.95 0.02 1 34 10 8 GLN CA C 59.1 0.2 1 35 10 8 GLN CB C 28.4 0.2 1 36 10 8 GLN N N 117.6 0.2 1 37 11 9 THR H H 7.92 0.02 1 38 11 9 THR CA C 66.1 0.2 1 39 11 9 THR CB C 69.0 0.2 1 40 11 9 THR N N 112.3 0.2 1 41 12 10 PHE H H 7.52 0.02 1 42 12 10 PHE CA C 60.8 0.2 1 43 12 10 PHE CB C 38.9 0.2 1 44 12 10 PHE N N 121.8 0.2 1 45 13 11 PHE H H 8.31 0.02 1 46 13 11 PHE CA C 59.9 0.2 1 47 13 11 PHE CB C 37.5 0.2 1 48 13 11 PHE N N 118.3 0.2 1 49 14 12 ASP H H 8.31 0.02 1 50 14 12 ASP CA C 57.9 0.2 1 51 14 12 ASP CB C 40.3 0.2 1 52 14 12 ASP N N 117.7 0.2 1 53 15 13 GLU H H 8.06 0.02 1 54 15 13 GLU CA C 59.5 0.2 1 55 15 13 GLU CB C 29.8 0.2 1 56 15 13 GLU N N 121.6 0.2 1 57 16 14 ALA H H 9.2 0.02 1 58 16 14 ALA CA C 55.5 0.2 1 59 16 14 ALA CB C 17.9 0.2 1 60 16 14 ALA N N 122.0 0.2 1 61 17 15 ASP H H 8.32 0.02 1 62 17 15 ASP CA C 58.0 0.2 1 63 17 15 ASP CB C 40.5 0.2 1 64 17 15 ASP N N 118.0 0.2 1 65 18 16 GLU H H 7.42 0.02 1 66 18 16 GLU CA C 59.6 0.2 1 67 18 16 GLU CB C 29.3 0.2 1 68 18 16 GLU N N 120.3 0.2 1 69 19 17 LEU H H 8.64 0.02 1 70 19 17 LEU CA C 58.0 0.2 1 71 19 17 LEU CB C 42.9 0.2 1 72 19 17 LEU N N 121.5 0.2 1 73 20 18 LEU H H 8.92 0.02 1 74 20 18 LEU CA C 58.2 0.2 1 75 20 18 LEU CB C 41.6 0.2 1 76 20 18 LEU N N 120.4 0.2 1 77 21 19 ALA H H 7.61 0.02 1 78 21 19 ALA CA C 55.5 0.2 1 79 21 19 ALA CB C 17.7 0.2 1 80 21 19 ALA N N 122.0 0.2 1 81 22 20 ASP H H 8.33 0.02 1 82 22 20 ASP CA C 57.7 0.2 1 83 22 20 ASP CB C 41.6 0.2 1 84 22 20 ASP N N 120.7 0.2 1 85 23 21 MET H H 8.85 0.02 1 86 23 21 MET HA H 3.93 0.02 1 87 23 21 MET HB2 H 2.29 0.02 2 88 23 21 MET HB3 H 2.43 0.02 2 89 23 21 MET HG2 H 2.49 0.02 2 90 23 21 MET HG3 H 2.69 0.02 2 91 23 21 MET HE H 2.0 0.02 1 92 23 21 MET CA C 60.4 0.2 1 93 23 21 MET CB C 34.3 0.2 1 94 23 21 MET CG C 31.7 0.2 1 95 23 21 MET CE C 16.5 0.2 1 96 23 21 MET N N 119.4 0.2 1 97 24 22 GLU H H 8.18 0.02 1 98 24 22 GLU CA C 60.4 0.2 1 99 24 22 GLU CB C 30.7 0.2 1 100 24 22 GLU N N 118.0 0.2 1 101 25 23 GLN H H 7.87 0.02 1 102 25 23 GLN CA C 59.1 0.2 1 103 25 23 GLN CB C 27.7 0.2 1 104 25 23 GLN N N 115.3 0.2 1 105 26 24 HIS H H 7.92 0.02 1 106 26 24 HIS CA C 59.9 0.2 1 107 26 24 HIS CB C 30.8 0.2 1 108 26 24 HIS N N 115.0 0.2 1 109 27 25 LEU H H 8.52 0.02 1 110 27 25 LEU CA C 58.3 0.2 1 111 27 25 LEU CB C 42.8 0.2 1 112 27 25 LEU N N 119.6 0.2 1 113 28 26 LEU H H 7.95 0.02 1 114 28 26 LEU CA C 57.3 0.2 1 115 28 26 LEU CB C 42.9 0.2 1 116 28 26 LEU N N 114.9 0.2 1 117 29 27 VAL H H 7.13 0.02 1 118 29 27 VAL CA C 60.8 0.2 1 119 29 27 VAL CB C 32.3 0.2 1 120 29 27 VAL N N 108.6 0.2 1 121 30 28 LEU H H 7.27 0.02 1 122 30 28 LEU CA C 55.8 0.2 1 123 30 28 LEU CB C 43.4 0.2 1 124 30 28 LEU N N 125.4 0.2 1 125 31 29 GLN H H 8.91 0.02 1 126 31 29 GLN CA C 52.3 0.2 1 127 31 29 GLN CB C 28.9 0.2 1 128 31 29 GLN N N 126.4 0.2 1 129 33 31 GLU H H 8.81 0.02 1 130 33 31 GLU CA C 57.8 0.2 1 131 33 31 GLU CB C 28.9 0.2 1 132 33 31 GLU N N 113.5 0.2 1 133 34 32 ALA H H 7.4 0.02 1 134 34 32 ALA CA C 50.8 0.2 1 135 34 32 ALA CB C 18.1 0.2 1 136 34 32 ALA N N 121.0 0.2 1 137 36 34 ASP H H 8.36 0.02 1 138 36 34 ASP CA C 54.2 0.2 1 139 36 34 ASP CB C 42.9 0.2 1 140 36 34 ASP N N 125.1 0.2 1 141 37 35 ALA H H 8.96 0.02 1 142 37 35 ALA CA C 55.8 0.2 1 143 37 35 ALA CB C 18.7 0.2 1 144 37 35 ALA N N 129.9 0.2 1 145 38 36 GLU H H 8.42 0.02 1 146 38 36 GLU CA C 59.0 0.2 1 147 38 36 GLU CB C 28.7 0.2 1 148 38 36 GLU N N 117.1 0.2 1 149 39 37 GLN H H 8.13 0.02 1 150 39 37 GLN CA C 59.1 0.2 1 151 39 37 GLN CB C 28.7 0.2 1 152 39 37 GLN N N 120.7 0.2 1 153 40 38 LEU H H 8.02 0.02 1 154 40 38 LEU CA C 58.4 0.2 1 155 40 38 LEU CB C 42.1 0.2 1 156 40 38 LEU N N 117.1 0.2 1 157 41 39 ASN H H 8.53 0.02 1 158 41 39 ASN CA C 56.4 0.2 1 159 41 39 ASN CB C 37.9 0.2 1 160 41 39 ASN N N 117.3 0.2 1 161 42 40 ALA H H 7.92 0.02 1 162 42 40 ALA CA C 55.7 0.2 1 163 42 40 ALA CB C 17.3 0.2 1 164 42 40 ALA N N 123.0 0.2 1 165 43 41 ILE H H 7.92 0.02 1 166 43 41 ILE CA C 66.0 0.2 1 167 43 41 ILE CB C 38.4 0.2 1 168 43 41 ILE N N 119.8 0.2 1 169 44 42 PHE H H 8.41 0.02 1 170 44 42 PHE CA C 62.7 0.2 1 171 44 42 PHE CB C 39.3 0.2 1 172 44 42 PHE N N 119.2 0.2 1 173 45 43 ARG H H 8.89 0.02 1 174 45 43 ARG CA C 60.1 0.2 1 175 45 43 ARG CB C 30.2 0.2 1 176 45 43 ARG N N 118.3 0.2 1 177 46 44 ALA H H 7.66 0.02 1 178 46 44 ALA CA C 55.6 0.2 1 179 46 44 ALA CB C 18.8 0.2 1 180 46 44 ALA N N 121.6 0.2 1 181 47 45 ALA H H 7.92 0.02 1 182 47 45 ALA CA C 55.7 0.2 1 183 47 45 ALA CB C 16.9 0.2 1 184 47 45 ALA N N 119.2 0.2 1 185 48 46 HIS H H 8.87 0.02 1 186 48 46 HIS CA C 59.7 0.2 1 187 48 46 HIS CB C 28.7 0.2 1 188 48 46 HIS N N 116.3 0.2 1 189 49 47 SER H H 8.38 0.02 1 190 49 47 SER CA C 62.1 0.2 1 191 49 47 SER CB C 63.4 0.2 1 192 49 47 SER N N 116.3 0.2 1 193 50 48 ILE H H 8.21 0.02 1 194 50 48 ILE CA C 66.5 0.2 1 195 50 48 ILE CB C 37.6 0.2 1 196 50 48 ILE N N 123.8 0.2 1 197 51 49 LYS H H 8.59 0.02 1 198 51 49 LYS CA C 61.1 0.2 1 199 51 49 LYS CB C 32.1 0.2 1 200 51 49 LYS N N 121.0 0.2 1 201 52 50 GLY H H 7.86 0.02 1 202 52 50 GLY CA C 47.0 0.2 1 203 52 50 GLY N N 105.0 0.2 1 204 53 51 GLY H H 7.94 0.02 1 205 53 51 GLY CA C 47.1 0.2 1 206 53 51 GLY N N 110.1 0.2 1 207 54 52 ALA H H 8.89 0.02 1 208 54 52 ALA CA C 55.4 0.2 1 209 54 52 ALA CB C 17.5 0.2 1 210 54 52 ALA N N 122.4 0.2 1 211 55 53 GLY H H 8.07 0.02 1 212 55 53 GLY CA C 46.6 0.2 1 213 55 53 GLY N N 103.0 0.2 1 214 56 54 THR H H 7.61 0.02 1 215 56 54 THR CA C 66.4 0.2 1 216 56 54 THR CB C 68.4 0.2 1 217 56 54 THR N N 119.7 0.2 1 218 57 55 PHE H H 6.91 0.02 1 219 57 55 PHE CA C 57.8 0.2 1 220 57 55 PHE CB C 38.4 0.2 1 221 57 55 PHE N N 115.7 0.2 1 222 58 56 GLY H H 7.23 0.02 1 223 58 56 GLY CA C 46.2 0.2 1 224 58 56 GLY N N 106.6 0.2 1 225 59 57 PHE H H 8.16 0.02 1 226 59 57 PHE CA C 52.4 0.2 1 227 59 57 PHE CB C 35.5 0.2 1 228 59 57 PHE N N 121.6 0.2 1 229 60 58 SER H H 8.05 0.02 1 230 60 58 SER CA C 62.9 0.2 1 231 60 58 SER N N 118.8 0.2 1 232 61 59 VAL H H 7.89 0.02 1 233 61 59 VAL CA C 66.2 0.2 1 234 61 59 VAL CB C 31.2 0.2 1 235 61 59 VAL N N 121.2 0.2 1 236 62 60 LEU H H 6.77 0.02 1 237 62 60 LEU CA C 57.0 0.2 1 238 62 60 LEU CB C 43.7 0.2 1 239 62 60 LEU N N 121.5 0.2 1 240 63 61 GLN H H 8.65 0.02 1 241 63 61 GLN CA C 60.4 0.2 1 242 63 61 GLN CB C 28.3 0.2 1 243 63 61 GLN N N 122.1 0.2 1 244 64 62 GLU H H 8.4 0.02 1 245 64 62 GLU CA C 59.8 0.2 1 246 64 62 GLU CB C 29.4 0.2 1 247 64 62 GLU N N 118.2 0.2 1 248 65 63 THR H H 8.13 0.02 1 249 65 63 THR N N 115.9 0.2 1 250 66 64 THR H H 8.21 0.02 1 251 66 64 THR CA C 66.9 0.2 1 252 66 64 THR CB C 68.6 0.2 1 253 66 64 THR N N 112.6 0.2 1 254 67 65 HIS H H 8.64 0.02 1 255 67 65 HIS CA C 59.7 0.2 1 256 67 65 HIS CB C 31.1 0.2 1 257 67 65 HIS N N 122.3 0.2 1 258 68 66 LEU H H 7.8 0.02 1 259 68 66 LEU CA C 58.0 0.2 1 260 68 66 LEU CB C 42.9 0.2 1 261 68 66 LEU N N 117.2 0.2 1 262 69 67 MET H H 7.76 0.02 1 263 69 67 MET HA H 3.99 0.02 1 264 69 67 MET HB2 H 2.12 0.02 2 265 69 67 MET HB3 H 2.23 0.02 2 266 69 67 MET HG2 H 2.13 0.02 2 267 69 67 MET HG3 H 2.21 0.02 2 268 69 67 MET HE H 1.87 0.02 1 269 69 67 MET CA C 60.1 0.2 1 270 69 67 MET CB C 32.7 0.2 1 271 69 67 MET CG C 32.4 0.2 1 272 69 67 MET CE C 18.2 0.2 1 273 69 67 MET N N 118.4 0.2 1 274 70 68 GLU H H 9.45 0.02 1 275 70 68 GLU CA C 60.4 0.2 1 276 70 68 GLU CB C 29.4 0.2 1 277 70 68 GLU N N 120.8 0.2 1 278 71 69 ASN H H 8.06 0.02 1 279 71 69 ASN CA C 56.4 0.2 1 280 71 69 ASN CB C 38.3 0.2 1 281 71 69 ASN N N 116.6 0.2 1 282 72 70 LEU H H 7.3 0.02 1 283 72 70 LEU CA C 57.9 0.2 1 284 72 70 LEU CB C 42.9 0.2 1 285 72 70 LEU N N 119.1 0.2 1 286 73 71 LEU H H 8.59 0.02 1 287 73 71 LEU CA C 57.8 0.2 1 288 73 71 LEU CB C 42.8 0.2 1 289 73 71 LEU N N 119.1 0.2 1 290 74 72 ASP H H 8.82 0.02 1 291 74 72 ASP CA C 57.6 0.2 1 292 74 72 ASP CB C 41.5 0.2 1 293 74 72 ASP N N 119.8 0.2 1 294 75 73 GLU H H 7.68 0.02 1 295 75 73 GLU CA C 59.8 0.2 1 296 75 73 GLU CB C 29.5 0.2 1 297 75 73 GLU N N 117.0 0.2 1 298 76 74 ALA H H 8.39 0.02 1 299 76 74 ALA CA C 55.2 0.2 1 300 76 74 ALA CB C 17.6 0.2 1 301 76 74 ALA N N 120.6 0.2 1 302 77 75 ARG H H 8.92 0.02 1 303 77 75 ARG CA C 59.0 0.2 1 304 77 75 ARG CB C 28.8 0.2 1 305 77 75 ARG N N 120.0 0.2 1 306 78 76 ARG H H 7.65 0.02 1 307 78 76 ARG CA C 57.0 0.2 1 308 78 76 ARG CB C 31.3 0.2 1 309 78 76 ARG N N 117.0 0.2 1 310 79 77 GLY H H 7.85 0.02 1 311 79 77 GLY CA C 45.8 0.2 1 312 79 77 GLY N N 107.2 0.2 1 313 80 78 GLU H H 8.0 0.02 1 314 80 78 GLU CA C 56.5 0.2 1 315 80 78 GLU CB C 30.4 0.2 1 316 80 78 GLU N N 117.5 0.2 1 317 81 79 MET H H 7.01 0.02 1 318 81 79 MET HA H 4.58 0.02 1 319 81 79 MET HB2 H 1.68 0.02 2 320 81 79 MET HB3 H 1.94 0.02 2 321 81 79 MET HG2 H 2.34 0.02 2 322 81 79 MET HG3 H 2.48 0.02 2 323 81 79 MET HE H 2.14 0.02 1 324 81 79 MET CA C 54.7 0.2 1 325 81 79 MET CB C 36.3 0.2 1 326 81 79 MET CG C 31.2 0.2 1 327 81 79 MET CE C 17.9 0.2 1 328 81 79 MET N N 116.7 0.2 1 329 82 80 GLN H H 8.67 0.02 1 330 82 80 GLN CA C 55.2 0.2 1 331 82 80 GLN CB C 29.4 0.2 1 332 82 80 GLN N N 125.6 0.2 1 333 83 81 LEU H H 8.93 0.02 1 334 83 81 LEU CA C 54.1 0.2 1 335 83 81 LEU CB C 43.4 0.2 1 336 83 81 LEU N N 121.6 0.2 1 337 84 82 ASN H H 6.71 0.02 1 338 84 82 ASN CA C 52.0 0.2 1 339 84 82 ASN CB C 39.9 0.2 1 340 84 82 ASN N N 111.4 0.2 1 341 85 83 THR H H 8.79 0.02 1 342 85 83 THR N N 114.2 0.2 1 343 86 84 ASP H H 7.97 0.02 1 344 86 84 ASP CA C 58.1 0.2 1 345 86 84 ASP CB C 40.0 0.2 1 346 86 84 ASP N N 121.8 0.2 1 347 87 85 ILE H H 8.38 0.02 1 348 87 85 ILE CA C 65.6 0.2 1 349 87 85 ILE CB C 38.8 0.2 1 350 87 85 ILE N N 122.0 0.2 1 351 88 86 ILE H H 7.77 0.02 1 352 88 86 ILE CA C 65.8 0.2 1 353 88 86 ILE CB C 36.5 0.2 1 354 88 86 ILE N N 119.2 0.2 1 355 89 87 ASN H H 8.46 0.02 1 356 89 87 ASN CA C 56.2 0.2 1 357 89 87 ASN CB C 37.2 0.2 1 358 89 87 ASN N N 117.9 0.2 1 359 90 88 LEU H H 7.97 0.02 1 360 90 88 LEU CA C 57.9 0.2 1 361 90 88 LEU CB C 41.2 0.2 1 362 90 88 LEU N N 124.0 0.2 1 363 91 89 PHE H H 8.88 0.02 1 364 91 89 PHE CA C 58.0 0.2 1 365 91 89 PHE CB C 37.3 0.2 1 366 91 89 PHE N N 123.1 0.2 1 367 92 90 LEU H H 8.78 0.02 1 368 92 90 LEU CA C 58.9 0.2 1 369 92 90 LEU CB C 41.5 0.2 1 370 92 90 LEU N N 122.4 0.2 1 371 93 91 GLU H H 8.43 0.02 1 372 93 91 GLU CA C 60.0 0.2 1 373 93 91 GLU CB C 29.9 0.2 1 374 93 91 GLU N N 121.1 0.2 1 375 94 92 THR H H 8.67 0.02 1 376 94 92 THR CA C 68.3 0.2 1 377 94 92 THR N N 117.1 0.2 1 378 95 93 LYS H H 8.38 0.02 1 379 95 93 LYS CA C 60.6 0.2 1 380 95 93 LYS CB C 29.6 0.2 1 381 95 93 LYS N N 123.4 0.2 1 382 96 94 ASP H H 8.02 0.02 1 383 96 94 ASP CA C 58.0 0.2 1 384 96 94 ASP CB C 39.9 0.2 1 385 96 94 ASP N N 120.7 0.2 1 386 97 95 ILE H H 8.37 0.02 1 387 97 95 ILE CA C 65.6 0.2 1 388 97 95 ILE CB C 38.3 0.2 1 389 97 95 ILE N N 123.5 0.2 1 390 98 96 MET H H 9.25 0.02 1 391 98 96 MET HA H 4.1 0.02 1 392 98 96 MET HB2 H 1.97 0.02 2 393 98 96 MET HB3 H 1.97 0.02 2 394 98 96 MET HG2 H 2.8 0.02 2 395 98 96 MET HG3 H 2.8 0.02 2 396 98 96 MET HE H 2.09 0.02 1 397 98 96 MET CA C 59.7 0.2 1 398 98 96 MET CB C 34.7 0.2 1 399 98 96 MET CG C 31.8 0.2 1 400 98 96 MET CE C 16.6 0.2 1 401 98 96 MET N N 121.8 0.2 1 402 99 97 GLN H H 8.4 0.02 1 403 99 97 GLN CA C 60.1 0.2 1 404 99 97 GLN CB C 29.2 0.2 1 405 99 97 GLN N N 118.7 0.2 1 406 100 98 GLU H H 7.85 0.02 1 407 100 98 GLU CA C 59.8 0.2 1 408 100 98 GLU CB C 29.2 0.2 1 409 100 98 GLU N N 119.1 0.2 1 410 101 99 GLN H H 8.62 0.02 1 411 101 99 GLN CA C 59.5 0.2 1 412 101 99 GLN CB C 27.4 0.2 1 413 101 99 GLN N N 121.4 0.2 1 414 102 100 LEU H H 8.6 0.02 1 415 102 100 LEU CA C 58.7 0.2 1 416 102 100 LEU CB C 42.7 0.2 1 417 102 100 LEU N N 119.1 0.2 1 418 103 101 ASP H H 8.63 0.02 1 419 103 101 ASP CA C 57.4 0.2 1 420 103 101 ASP CB C 39.7 0.2 1 421 103 101 ASP N N 117.8 0.2 1 422 104 102 ALA H H 7.73 0.02 1 423 104 102 ALA CA C 55.4 0.2 1 424 104 102 ALA CB C 16.3 0.2 1 425 104 102 ALA N N 124.0 0.2 1 426 105 103 TYR H H 7.86 0.02 1 427 105 103 TYR CA C 61.5 0.2 1 428 105 103 TYR CB C 37.0 0.2 1 429 105 103 TYR N N 118.6 0.2 1 430 106 104 LYS H H 8.42 0.02 1 431 106 104 LYS CA C 59.9 0.2 1 432 106 104 LYS CB C 33.1 0.2 1 433 106 104 LYS N N 120.3 0.2 1 434 107 105 GLN H H 7.27 0.02 1 435 107 105 GLN CA C 54.6 0.2 1 436 107 105 GLN CB C 29.4 0.2 1 437 107 105 GLN N N 115.3 0.2 1 438 108 106 SER H H 8.17 0.02 1 439 108 106 SER CA C 59.4 0.2 1 440 108 106 SER CB C 61.6 0.2 1 441 108 106 SER N N 112.7 0.2 1 442 109 107 GLN H H 8.18 0.02 1 443 109 107 GLN CA C 53.2 0.2 1 444 109 107 GLN CB C 30.9 0.2 1 445 109 107 GLN N N 117.5 0.2 1 446 110 108 GLU H H 8.31 0.02 1 447 110 108 GLU CA C 53.5 0.2 1 448 110 108 GLU CB C 30.1 0.2 1 449 110 108 GLU N N 120.0 0.2 1 450 112 110 ASP H H 8.94 0.02 1 451 112 110 ASP CA C 55.4 0.2 1 452 112 110 ASP CB C 42.8 0.2 1 453 112 110 ASP N N 121.5 0.2 1 454 113 111 ALA H H 8.85 0.02 1 455 113 111 ALA CA C 55.4 0.2 1 456 113 111 ALA CB C 18.9 0.2 1 457 113 111 ALA N N 132.1 0.2 1 458 114 112 ALA H H 8.33 0.02 1 459 114 112 ALA CA C 55.5 0.2 1 460 114 112 ALA CB C 17.8 0.2 1 461 114 112 ALA N N 121.0 0.2 1 462 115 113 SER H H 8.41 0.02 1 463 115 113 SER CA C 61.9 0.2 1 464 115 113 SER CB C 63.1 0.2 1 465 115 113 SER N N 115.8 0.2 1 466 116 114 PHE H H 7.3 0.02 1 467 116 114 PHE CA C 59.3 0.2 1 468 116 114 PHE CB C 38.9 0.2 1 469 116 114 PHE N N 122.3 0.2 1 470 117 115 ASP H H 8.42 0.02 1 471 117 115 ASP CA C 57.8 0.2 1 472 117 115 ASP CB C 40.9 0.2 1 473 117 115 ASP N N 120.2 0.2 1 474 118 116 TYR H H 8.02 0.02 1 475 118 116 TYR CA C 60.4 0.2 1 476 118 116 TYR CB C 38.0 0.2 1 477 118 116 TYR N N 118.3 0.2 1 478 119 117 ILE H H 8.43 0.02 1 479 119 117 ILE CA C 60.1 0.2 1 480 119 117 ILE CB C 38.5 0.2 1 481 119 117 ILE N N 121.9 0.2 1 482 120 118 CYS H H 8.14 0.02 1 483 120 118 CYS CA C 64.4 0.2 1 484 120 118 CYS CB C 26.4 0.2 1 485 120 118 CYS N N 120.6 0.2 1 486 121 119 GLN H H 7.65 0.02 1 487 121 119 GLN CA C 59.3 0.2 1 488 121 119 GLN CB C 27.7 0.2 1 489 121 119 GLN N N 117.7 0.2 1 490 122 120 ALA H H 7.77 0.02 1 491 122 120 ALA CA C 55.3 0.2 1 492 122 120 ALA CB C 18.0 0.2 1 493 122 120 ALA N N 122.0 0.2 1 494 123 121 LEU H H 8.56 0.02 1 495 123 121 LEU CA C 58.0 0.2 1 496 123 121 LEU CB C 42.5 0.2 1 497 123 121 LEU N N 117.9 0.2 1 498 124 122 ARG H H 8.41 0.02 1 499 124 122 ARG CA C 60.2 0.2 1 500 124 122 ARG CB C 30.3 0.2 1 501 124 122 ARG N N 119.2 0.2 1 502 125 123 GLN H H 8.13 0.02 1 503 125 123 GLN CA C 58.6 0.2 1 504 125 123 GLN CB C 27.7 0.2 1 505 125 123 GLN N N 118.8 0.2 1 506 126 124 LEU H H 7.55 0.02 1 507 126 124 LEU CA C 57.5 0.2 1 508 126 124 LEU CB C 41.6 0.2 1 509 126 124 LEU N N 118.7 0.2 1 510 127 125 ALA H H 7.57 0.02 1 511 127 125 ALA CA C 54.4 0.2 1 512 127 125 ALA CB C 18.3 0.2 1 513 127 125 ALA N N 119.8 0.2 1 514 128 126 LEU H H 7.8 0.02 1 515 128 126 LEU CA C 57.3 0.2 1 516 128 126 LEU CB C 42.1 0.2 1 517 128 126 LEU N N 118.4 0.2 1 518 129 127 GLU H H 8.17 0.02 1 519 129 127 GLU CA C 58.2 0.2 1 520 129 127 GLU CB C 29.7 0.2 1 521 129 127 GLU N N 119.8 0.2 1 522 130 128 ALA H H 8.24 0.02 1 523 130 128 ALA CA C 53.7 0.2 1 524 130 128 ALA CB C 18.7 0.2 1 525 130 128 ALA N N 122.3 0.2 1 526 131 129 LYS H H 7.78 0.02 1 527 131 129 LYS CA C 56.4 0.2 1 528 131 129 LYS CB C 33.0 0.2 1 529 131 129 LYS N N 117.3 0.2 1 530 132 130 GLY H H 8.09 0.02 1 531 132 130 GLY CA C 45.5 0.2 1 532 132 130 GLY N N 108.5 0.2 1 533 133 131 GLU H H 8.27 0.02 1 534 133 131 GLU CA C 56.4 0.2 1 535 133 131 GLU CB C 30.6 0.2 1 536 133 131 GLU N N 120.4 0.2 1 537 134 132 THR H H 7.81 0.02 1 538 134 132 THR CA C 63.2 0.2 1 539 134 132 THR CB C 70.9 0.2 1 540 134 132 THR N N 119.5 0.2 1 stop_ save_