data_26597 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal active domain of the gyrase B subunit of Pseudomonas aeruginosa ; _BMRB_accession_number 26597 _BMRB_flat_file_name bmr26597.str _Entry_type original _Submission_date 2015-07-05 _Accession_date 2015-07-05 _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 Li Yan . . 2 Wong 'Ying Lei' . . 3 Lee 'Michelle Yueqi' . . 4 Ng 'Hui Qi' . . 5 Kang CongBao . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 218 "13C chemical shifts" 629 "15N chemical shifts" 218 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26598 'DNA gyrase B subunit' stop_ _Original_release_date 2016-07-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structural characterization of the N-terminal active domain of the gyrase B subunit from Pseudomonas aeruginosa and its complex with an inhibitor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26272827 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 Wong 'Yun Xuan' . . 3 Poh 'Zhi Ying' . . 4 Wong 'Ying Lei' . . 5 Lee 'Michelle Yueqi' . . 6 Ng 'Hui Qi' . . 7 Liu Boping . . 8 Hung Alvin . . 9 Cherian Joseph . . 10 Hill Jeffrey . . 11 Keller 'Thomas H' . . 12 Kang CongBao . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 589 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2683 _Page_last 2689 _Year 2015 _Details . loop_ _Keyword NMR 'drug discovery' 'gyrase B' 'structure-based drug design' topoisomerase stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA gyrase B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA gyrase B' $Pseudomonas_aeruginosa_DNA_gyrase_B_subunit 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_Pseudomonas_aeruginosa_DNA_gyrase_B_subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pseudomonas_aeruginosa_DNA_gyrase_B_subunit _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 229 _Mol_residue_sequence ; MSENNTYDSSSIKVLKGLDA VRKRPGMYIGDTDDGTGLHH MVFEVVDNSIDEALAGYCSE ISITIHTDESITVRDNGRGI PVDIHKEEGVSAAEVIMTVL HAGGKFDVNTYKVSGGLHGV GVSVVNALSHELRLTIRRHN KVWEQVYHHGVPQFPLREVG ETDGSGTEVHFKPSPETFSN IHFSWDILAKRIRELSFLNS GVGILLRDERTGKEELFKYE GGLEHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 GLU 4 4 ASN 5 5 ASN 6 6 THR 7 7 TYR 8 8 ASP 9 9 SER 10 10 SER 11 11 SER 12 12 ILE 13 13 LYS 14 14 VAL 15 15 LEU 16 16 LYS 17 17 GLY 18 18 LEU 19 19 ASP 20 20 ALA 21 21 VAL 22 22 ARG 23 23 LYS 24 24 ARG 25 25 PRO 26 26 GLY 27 27 MET 28 28 TYR 29 29 ILE 30 30 GLY 31 31 ASP 32 32 THR 33 33 ASP 34 34 ASP 35 35 GLY 36 36 THR 37 37 GLY 38 38 LEU 39 39 HIS 40 40 HIS 41 41 MET 42 42 VAL 43 43 PHE 44 44 GLU 45 45 VAL 46 46 VAL 47 47 ASP 48 48 ASN 49 49 SER 50 50 ILE 51 51 ASP 52 52 GLU 53 53 ALA 54 54 LEU 55 55 ALA 56 56 GLY 57 57 TYR 58 58 CYS 59 59 SER 60 60 GLU 61 61 ILE 62 62 SER 63 63 ILE 64 64 THR 65 65 ILE 66 66 HIS 67 67 THR 68 68 ASP 69 69 GLU 70 70 SER 71 71 ILE 72 72 THR 73 73 VAL 74 74 ARG 75 75 ASP 76 76 ASN 77 77 GLY 78 78 ARG 79 79 GLY 80 80 ILE 81 81 PRO 82 82 VAL 83 83 ASP 84 84 ILE 85 85 HIS 86 86 LYS 87 87 GLU 88 88 GLU 89 89 GLY 90 90 VAL 91 91 SER 92 92 ALA 93 93 ALA 94 94 GLU 95 95 VAL 96 96 ILE 97 97 MET 98 98 THR 99 99 VAL 100 100 LEU 101 101 HIS 102 102 ALA 103 103 GLY 104 104 GLY 105 105 LYS 106 106 PHE 107 107 ASP 108 108 VAL 109 109 ASN 110 110 THR 111 111 TYR 112 112 LYS 113 113 VAL 114 114 SER 115 115 GLY 116 116 GLY 117 117 LEU 118 118 HIS 119 119 GLY 120 120 VAL 121 121 GLY 122 122 VAL 123 123 SER 124 124 VAL 125 125 VAL 126 126 ASN 127 127 ALA 128 128 LEU 129 129 SER 130 130 HIS 131 131 GLU 132 132 LEU 133 133 ARG 134 134 LEU 135 135 THR 136 136 ILE 137 137 ARG 138 138 ARG 139 139 HIS 140 140 ASN 141 141 LYS 142 142 VAL 143 143 TRP 144 144 GLU 145 145 GLN 146 146 VAL 147 147 TYR 148 148 HIS 149 149 HIS 150 150 GLY 151 151 VAL 152 152 PRO 153 153 GLN 154 154 PHE 155 155 PRO 156 156 LEU 157 157 ARG 158 158 GLU 159 159 VAL 160 160 GLY 161 161 GLU 162 162 THR 163 163 ASP 164 164 GLY 165 165 SER 166 166 GLY 167 167 THR 168 168 GLU 169 169 VAL 170 170 HIS 171 171 PHE 172 172 LYS 173 173 PRO 174 174 SER 175 175 PRO 176 176 GLU 177 177 THR 178 178 PHE 179 179 SER 180 180 ASN 181 181 ILE 182 182 HIS 183 183 PHE 184 184 SER 185 185 TRP 186 186 ASP 187 187 ILE 188 188 LEU 189 189 ALA 190 190 LYS 191 191 ARG 192 192 ILE 193 193 ARG 194 194 GLU 195 195 LEU 196 196 SER 197 197 PHE 198 198 LEU 199 199 ASN 200 200 SER 201 201 GLY 202 202 VAL 203 203 GLY 204 204 ILE 205 205 LEU 206 206 LEU 207 207 ARG 208 208 ASP 209 209 GLU 210 210 ARG 211 211 THR 212 212 GLY 213 213 LYS 214 214 GLU 215 215 GLU 216 216 LEU 217 217 PHE 218 218 LYS 219 219 TYR 220 220 GLU 221 221 GLY 222 222 GLY 223 223 LEU 224 224 GLU 225 225 HIS 226 226 HIS 227 227 HIS 228 228 HIS 229 229 HIS 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 $Pseudomonas_aeruginosa_DNA_gyrase_B_subunit g-proteobacteria 287 Bacteria . Pseudomonas aeruginosa 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 $Pseudomonas_aeruginosa_DNA_gyrase_B_subunit 'recombinant technology' . Escherichia coli Bl21DE3 pET29b 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 $Pseudomonas_aeruginosa_DNA_gyrase_B_subunit 0.8 mM '[U-13C; U-15N; U-2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' KCl 80 mM 'natural abundance' DDT 2 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 80 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 'TROSY offset; 2H isotope effect.' loop_ _Experiment_label '3D HNCACB' '3D HN(CO)CACB' '3D HNCA' '3D HN(CO)CA' '3D HNCO' '3D HN(CA)CO' 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 'DNA gyrase B' _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 H H 8.240 0.020 1 2 2 2 SER C C 175.081 0.300 1 3 2 2 SER CA C 58.153 0.300 1 4 2 2 SER CB C 63.668 0.300 1 5 2 2 SER N N 122.048 0.300 1 6 3 3 GLU H H 8.558 0.020 1 7 3 3 GLU C C 176.271 0.300 1 8 3 3 GLU CA C 56.280 0.300 1 9 3 3 GLU CB C 29.024 0.300 1 10 3 3 GLU N N 122.864 0.300 1 11 4 4 ASN H H 8.330 0.020 1 12 4 4 ASN C C 174.820 0.300 1 13 4 4 ASN CA C 52.854 0.300 1 14 4 4 ASN CB C 38.280 0.300 1 15 4 4 ASN N N 119.555 0.300 1 16 5 5 ASN H H 8.301 0.020 1 17 5 5 ASN C C 175.245 0.300 1 18 5 5 ASN CA C 52.854 0.300 1 19 5 5 ASN CB C 38.280 0.300 1 20 5 5 ASN N N 119.821 0.300 1 21 6 6 THR H H 8.005 0.020 1 22 6 6 THR C C 174.254 0.300 1 23 6 6 THR CA C 61.649 0.300 1 24 6 6 THR CB C 69.208 0.300 1 25 6 6 THR N N 114.650 0.300 1 26 7 7 TYR H H 8.111 0.020 1 27 7 7 TYR C C 175.293 0.300 1 28 7 7 TYR CA C 57.507 0.300 1 29 7 7 TYR CB C 38.037 0.300 1 30 7 7 TYR N N 122.766 0.300 1 31 8 8 ASP H H 8.143 0.020 1 32 8 8 ASP C C 176.401 0.300 1 33 8 8 ASP CA C 53.485 0.300 1 34 8 8 ASP CB C 40.704 0.300 1 35 8 8 ASP N N 122.969 0.300 1 36 9 9 SER H H 8.262 0.020 1 37 9 9 SER C C 175.174 0.300 1 38 9 9 SER CA C 58.704 0.300 1 39 9 9 SER CB C 63.277 0.300 1 40 9 9 SER N N 117.943 0.300 1 41 10 10 SER H H 8.339 0.020 1 42 10 10 SER C C 174.940 0.300 1 43 10 10 SER CA C 59.041 0.300 1 44 10 10 SER CB C 63.299 0.300 1 45 10 10 SER N N 118.250 0.300 1 46 11 11 SER H H 8.045 0.020 1 47 11 11 SER C C 174.734 0.300 1 48 11 11 SER CA C 58.477 0.300 1 49 11 11 SER N N 117.845 0.300 1 50 12 12 ILE H H 7.841 0.020 1 51 12 12 ILE C C 176.332 0.300 1 52 12 12 ILE CA C 61.236 0.300 1 53 12 12 ILE CB C 37.275 0.300 1 54 12 12 ILE N N 122.531 0.300 1 55 13 13 LYS H H 8.105 0.020 1 56 13 13 LYS C C 176.757 0.300 1 57 13 13 LYS CA C 56.304 0.300 1 58 13 13 LYS CB C 31.823 0.300 1 59 13 13 LYS N N 124.852 0.300 1 60 14 14 VAL H H 7.946 0.020 1 61 14 14 VAL C C 176.343 0.300 1 62 14 14 VAL CA C 62.179 0.300 1 63 14 14 VAL CB C 31.604 0.300 1 64 14 14 VAL N N 121.790 0.300 1 65 15 15 LEU H H 8.195 0.020 1 66 15 15 LEU C C 177.214 0.300 1 67 15 15 LEU CA C 54.794 0.300 1 68 15 15 LEU CB C 41.026 0.300 1 69 15 15 LEU N N 126.030 0.300 1 70 16 16 LYS H H 8.394 0.020 1 71 16 16 LYS C C 177.513 0.300 1 72 16 16 LYS CA C 55.955 0.300 1 73 16 16 LYS CB C 32.536 0.300 1 74 16 16 LYS N N 121.949 0.300 1 75 17 17 GLY H H 8.245 0.020 1 76 17 17 GLY C C 175.149 0.300 1 77 17 17 GLY CA C 45.642 0.300 1 78 17 17 GLY N N 109.589 0.300 1 79 18 18 LEU H H 8.282 0.020 1 80 18 18 LEU C C 178.382 0.300 1 81 18 18 LEU CA C 56.134 0.300 1 82 18 18 LEU CB C 39.942 0.300 1 83 18 18 LEU N N 121.275 0.300 1 84 19 19 ASP H H 8.064 0.020 1 85 19 19 ASP C C 178.079 0.300 1 86 19 19 ASP CA C 56.967 0.300 1 87 19 19 ASP CB C 39.967 0.300 1 88 19 19 ASP N N 119.286 0.300 1 89 20 20 ALA H H 7.561 0.020 1 90 20 20 ALA C C 179.662 0.300 1 91 20 20 ALA CA C 54.446 0.300 1 92 20 20 ALA CB C 17.423 0.300 1 93 20 20 ALA N N 120.965 0.300 1 94 21 21 VAL H H 6.827 0.020 1 95 21 21 VAL C C 176.639 0.300 1 96 21 21 VAL CA C 63.459 0.300 1 97 21 21 VAL CB C 30.270 0.300 1 98 21 21 VAL N N 117.457 0.300 1 99 22 22 ARG H H 7.171 0.020 1 100 22 22 ARG C C 179.025 0.300 1 101 22 22 ARG N N 114.003 0.300 1 102 23 23 LYS H H 7.479 0.020 1 103 23 23 LYS C C 177.214 0.300 1 104 23 23 LYS N N 116.574 0.300 1 105 24 24 ARG H H 7.092 0.020 1 106 24 24 ARG N N 117.868 0.300 1 107 25 25 PRO C C 179.978 0.300 1 108 25 25 PRO CA C 65.379 0.300 1 109 25 25 PRO CB C 30.795 0.300 1 110 26 26 GLY H H 8.714 0.020 1 111 26 26 GLY C C 176.568 0.300 1 112 26 26 GLY CA C 45.688 0.300 1 113 26 26 GLY N N 106.950 0.300 1 114 27 27 MET H H 7.359 0.020 1 115 27 27 MET C C 178.173 0.300 1 116 27 27 MET CA C 56.357 0.300 1 117 27 27 MET CB C 31.547 0.300 1 118 27 27 MET N N 118.337 0.300 1 119 28 28 TYR H H 7.595 0.020 1 120 28 28 TYR C C 175.239 0.300 1 121 28 28 TYR CB C 36.805 0.300 1 122 28 28 TYR N N 115.446 0.300 1 123 29 29 ILE H H 8.046 0.020 1 124 29 29 ILE C C 174.513 0.300 1 125 29 29 ILE CA C 56.724 0.300 1 126 29 29 ILE N N 114.923 0.300 1 127 30 30 GLY H H 7.136 0.020 1 128 30 30 GLY C C 172.305 0.300 1 129 30 30 GLY CA C 42.654 0.300 1 130 30 30 GLY N N 110.428 0.300 1 131 31 31 ASP H H 7.958 0.020 1 132 31 31 ASP C C 179.637 0.300 1 133 31 31 ASP CA C 56.118 0.300 1 134 31 31 ASP CB C 41.894 0.300 1 135 31 31 ASP N N 116.625 0.300 1 136 32 32 THR H H 8.392 0.020 1 137 32 32 THR C C 173.637 0.300 1 138 32 32 THR CA C 63.164 0.300 1 139 32 32 THR CB C 68.066 0.300 1 140 32 32 THR N N 117.610 0.300 1 141 33 33 ASP H H 9.087 0.020 1 142 33 33 ASP C C 177.064 0.300 1 143 33 33 ASP CA C 54.994 0.300 1 144 33 33 ASP CB C 43.266 0.300 1 145 33 33 ASP N N 121.609 0.300 1 146 34 34 ASP H H 8.569 0.020 1 147 34 34 ASP C C 177.442 0.300 1 148 34 34 ASP CA C 53.321 0.300 1 149 34 34 ASP CB C 39.915 0.300 1 150 34 34 ASP N N 120.286 0.300 1 151 35 35 GLY H H 7.805 0.020 1 152 35 35 GLY C C 177.014 0.300 1 153 35 35 GLY CA C 45.563 0.300 1 154 35 35 GLY N N 109.688 0.300 1 155 36 36 THR H H 9.228 0.020 1 156 36 36 THR C C 177.016 0.300 1 157 36 36 THR CA C 66.616 0.300 1 158 36 36 THR N N 121.588 0.300 1 159 37 37 GLY H H 8.589 0.020 1 160 37 37 GLY C C 174.652 0.300 1 161 37 37 GLY CA C 46.983 0.300 1 162 37 37 GLY N N 112.108 0.300 1 163 38 38 LEU H H 8.773 0.020 1 164 38 38 LEU C C 178.105 0.300 1 165 38 38 LEU CA C 57.279 0.300 1 166 38 38 LEU CB C 40.377 0.300 1 167 38 38 LEU N N 121.762 0.300 1 168 39 39 HIS H H 7.408 0.020 1 169 39 39 HIS C C 177.352 0.300 1 170 39 39 HIS CA C 62.635 0.300 1 171 39 39 HIS CB C 26.949 0.300 1 172 39 39 HIS N N 112.622 0.300 1 173 40 40 HIS H H 8.232 0.020 1 174 40 40 HIS C C 177.151 0.300 1 175 40 40 HIS CA C 58.322 0.300 1 176 40 40 HIS CB C 28.552 0.300 1 177 40 40 HIS N N 120.434 0.300 1 178 41 41 MET H H 7.608 0.020 1 179 41 41 MET C C 176.898 0.300 1 180 41 41 MET CA C 58.802 0.300 1 181 41 41 MET CB C 32.964 0.300 1 182 41 41 MET N N 116.343 0.300 1 183 42 42 VAL H H 6.679 0.020 1 184 42 42 VAL C C 178.145 0.300 1 185 42 42 VAL CA C 65.669 0.300 1 186 42 42 VAL CB C 30.482 0.300 1 187 42 42 VAL N N 113.520 0.300 1 188 43 43 PHE H H 7.350 0.020 1 189 43 43 PHE C C 177.923 0.300 1 190 43 43 PHE CA C 59.123 0.300 1 191 43 43 PHE CB C 36.507 0.300 1 192 43 43 PHE N N 118.126 0.300 1 193 44 44 GLU H H 8.320 0.020 1 194 44 44 GLU C C 178.733 0.300 1 195 44 44 GLU CA C 58.540 0.300 1 196 44 44 GLU CB C 28.816 0.300 1 197 44 44 GLU N N 119.620 0.300 1 198 45 45 VAL H H 6.975 0.020 1 199 45 45 VAL C C 178.970 0.300 1 200 45 45 VAL CA C 65.947 0.300 1 201 45 45 VAL CB C 31.024 0.300 1 202 45 45 VAL N N 118.178 0.300 1 203 46 46 VAL H H 8.451 0.020 1 204 46 46 VAL C C 177.289 0.300 1 205 46 46 VAL CA C 66.076 0.300 1 206 46 46 VAL CB C 30.568 0.300 1 207 46 46 VAL N N 120.963 0.300 1 208 47 47 ASP H H 8.366 0.020 1 209 47 47 ASP C C 178.264 0.300 1 210 47 47 ASP CA C 57.255 0.300 1 211 47 47 ASP CB C 40.100 0.300 1 212 47 47 ASP N N 120.329 0.300 1 213 48 48 ASN H H 7.213 0.020 1 214 48 48 ASN C C 177.809 0.300 1 215 48 48 ASN CA C 56.478 0.300 1 216 48 48 ASN CB C 37.935 0.300 1 217 48 48 ASN N N 117.802 0.300 1 218 49 49 SER H H 7.462 0.020 1 219 49 49 SER C C 176.516 0.300 1 220 49 49 SER CA C 62.825 0.300 1 221 49 49 SER N N 118.913 0.300 1 222 50 50 ILE H H 8.552 0.020 1 223 50 50 ILE C C 178.227 0.300 1 224 50 50 ILE CA C 61.974 0.300 1 225 50 50 ILE CB C 33.800 0.300 1 226 50 50 ILE N N 123.663 0.300 1 227 51 51 ASP H H 7.956 0.020 1 228 51 51 ASP C C 179.626 0.300 1 229 51 51 ASP CA C 57.809 0.300 1 230 51 51 ASP CB C 39.178 0.300 1 231 51 51 ASP N N 121.657 0.300 1 232 52 52 GLU H H 7.233 0.020 1 233 52 52 GLU C C 178.857 0.300 1 234 52 52 GLU CA C 57.813 0.300 1 235 52 52 GLU CB C 29.194 0.300 1 236 52 52 GLU N N 119.757 0.300 1 237 53 53 ALA H H 8.030 0.020 1 238 53 53 ALA C C 181.654 0.300 1 239 53 53 ALA CA C 54.770 0.300 1 240 53 53 ALA CB C 17.356 0.300 1 241 53 53 ALA N N 125.627 0.300 1 242 54 54 LEU H H 9.017 0.020 1 243 54 54 LEU C C 179.174 0.300 1 244 54 54 LEU CA C 57.168 0.300 1 245 54 54 LEU CB C 40.363 0.300 1 246 54 54 LEU N N 123.067 0.300 1 247 55 55 ALA H H 7.397 0.020 1 248 55 55 ALA C C 177.207 0.300 1 249 55 55 ALA CA C 52.203 0.300 1 250 55 55 ALA CB C 18.317 0.300 1 251 55 55 ALA N N 118.618 0.300 1 252 56 56 GLY H H 7.584 0.020 1 253 56 56 GLY C C 174.948 0.300 1 254 56 56 GLY CA C 44.292 0.300 1 255 56 56 GLY N N 104.052 0.300 1 256 57 57 TYR H H 7.618 0.020 1 257 57 57 TYR C C 174.096 0.300 1 258 57 57 TYR CA C 58.456 0.300 1 259 57 57 TYR CB C 40.258 0.300 1 260 57 57 TYR N N 116.419 0.300 1 261 58 58 CYS H H 7.015 0.020 1 262 58 58 CYS C C 172.004 0.300 1 263 58 58 CYS CA C 56.129 0.300 1 264 58 58 CYS CB C 28.453 0.300 1 265 58 58 CYS N N 118.448 0.300 1 266 59 59 SER H H 9.151 0.020 1 267 59 59 SER C C 174.124 0.300 1 268 59 59 SER CA C 57.727 0.300 1 269 59 59 SER CB C 65.581 0.300 1 270 59 59 SER N N 122.352 0.300 1 271 60 60 GLU H H 8.328 0.020 1 272 60 60 GLU C C 174.270 0.300 1 273 60 60 GLU CA C 55.780 0.300 1 274 60 60 GLU CB C 32.657 0.300 1 275 60 60 GLU N N 127.096 0.300 1 276 61 61 ILE H H 8.513 0.020 1 277 61 61 ILE C C 174.577 0.300 1 278 61 61 ILE CA C 59.186 0.300 1 279 61 61 ILE CB C 41.517 0.300 1 280 61 61 ILE N N 124.617 0.300 1 281 62 62 SER H H 9.605 0.020 1 282 62 62 SER C C 173.143 0.300 1 283 62 62 SER CA C 55.686 0.300 1 284 62 62 SER CB C 65.656 0.300 1 285 62 62 SER N N 121.629 0.300 1 286 63 63 ILE H H 9.361 0.020 1 287 63 63 ILE C C 173.853 0.300 1 288 63 63 ILE CA C 60.215 0.300 1 289 63 63 ILE CB C 40.013 0.300 1 290 63 63 ILE N N 126.894 0.300 1 291 64 64 THR H H 9.052 0.020 1 292 64 64 THR C C 172.404 0.300 1 293 64 64 THR CA C 60.607 0.300 1 294 64 64 THR CB C 70.618 0.300 1 295 64 64 THR N N 123.485 0.300 1 296 65 65 ILE H H 8.796 0.020 1 297 65 65 ILE C C 175.340 0.300 1 298 65 65 ILE CA C 59.789 0.300 1 299 65 65 ILE CB C 38.533 0.300 1 300 65 65 ILE N N 125.578 0.300 1 301 66 66 HIS H H 8.593 0.020 1 302 66 66 HIS C C 177.336 0.300 1 303 66 66 HIS CA C 55.326 0.300 1 304 66 66 HIS CB C 29.585 0.300 1 305 66 66 HIS N N 125.312 0.300 1 306 67 67 THR H H 8.993 0.020 1 307 67 67 THR C C 174.772 0.300 1 308 67 67 THR CA C 64.643 0.300 1 309 67 67 THR CB C 68.136 0.300 1 310 67 67 THR N N 110.904 0.300 1 311 68 68 ASP H H 8.176 0.020 1 312 68 68 ASP C C 175.707 0.300 1 313 68 68 ASP CA C 52.523 0.300 1 314 68 68 ASP CB C 38.534 0.300 1 315 68 68 ASP N N 120.388 0.300 1 316 69 69 GLU H H 8.197 0.020 1 317 69 69 GLU C C 173.544 0.300 1 318 69 69 GLU CA C 57.280 0.300 1 319 69 69 GLU CB C 24.184 0.300 1 320 69 69 GLU N N 113.502 0.300 1 321 70 70 SER H H 6.948 0.020 1 322 70 70 SER C C 172.200 0.300 1 323 70 70 SER CA C 56.595 0.300 1 324 70 70 SER CB C 65.443 0.300 1 325 70 70 SER N N 111.165 0.300 1 326 71 71 ILE H H 7.419 0.020 1 327 71 71 ILE C C 176.300 0.300 1 328 71 71 ILE CA C 56.004 0.300 1 329 71 71 ILE CB C 38.647 0.300 1 330 71 71 ILE N N 118.038 0.300 1 331 72 72 THR H H 8.486 0.020 1 332 72 72 THR C C 175.053 0.300 1 333 72 72 THR CA C 61.910 0.300 1 334 72 72 THR CB C 68.943 0.300 1 335 72 72 THR N N 120.800 0.300 1 336 73 73 VAL H H 9.429 0.020 1 337 73 73 VAL C C 174.022 0.300 1 338 73 73 VAL CA C 60.548 0.300 1 339 73 73 VAL CB C 33.065 0.300 1 340 73 73 VAL N N 130.318 0.300 1 341 74 74 ARG H H 9.342 0.020 1 342 74 74 ARG C C 173.683 0.300 1 343 74 74 ARG CA C 53.993 0.300 1 344 74 74 ARG CB C 33.478 0.300 1 345 74 74 ARG N N 129.647 0.300 1 346 75 75 ASP H H 9.010 0.020 1 347 75 75 ASP C C 174.939 0.300 1 348 75 75 ASP CA C 52.009 0.300 1 349 75 75 ASP CB C 44.809 0.300 1 350 75 75 ASP N N 124.249 0.300 1 351 76 76 ASN H H 7.604 0.020 1 352 76 76 ASN C C 176.973 0.300 1 353 76 76 ASN CA C 50.802 0.300 1 354 76 76 ASN CB C 37.061 0.300 1 355 76 76 ASN N N 118.130 0.300 1 356 77 77 GLY H H 8.905 0.020 1 357 77 77 GLY C C 173.382 0.300 1 358 77 77 GLY CA C 44.109 0.300 1 359 77 77 GLY N N 106.030 0.300 1 360 78 78 ARG H H 8.750 0.020 1 361 78 78 ARG C C 178.410 0.300 1 362 78 78 ARG CA C 57.276 0.300 1 363 78 78 ARG CB C 30.760 0.300 1 364 78 78 ARG N N 116.830 0.300 1 365 79 79 GLY H H 8.375 0.020 1 366 79 79 GLY C C 173.431 0.300 1 367 79 79 GLY CA C 42.863 0.300 1 368 79 79 GLY N N 107.168 0.300 1 369 80 80 ILE H H 6.303 0.020 1 370 80 80 ILE CA C 59.770 0.300 1 371 80 80 ILE N N 126.292 0.300 1 372 81 81 PRO C C 175.200 0.300 1 373 81 81 PRO CA C 63.033 0.300 1 374 81 81 PRO CB C 30.861 0.300 1 375 82 82 VAL H H 7.441 0.020 1 376 82 82 VAL C C 175.819 0.300 1 377 82 82 VAL CA C 59.141 0.300 1 378 82 82 VAL CB C 30.792 0.300 1 379 82 82 VAL N N 108.478 0.300 1 380 83 83 ASP H H 7.674 0.020 1 381 83 83 ASP C C 175.425 0.300 1 382 83 83 ASP CA C 53.324 0.300 1 383 83 83 ASP CB C 40.919 0.300 1 384 83 83 ASP N N 120.367 0.300 1 385 84 84 ILE H H 8.469 0.020 1 386 84 84 ILE C C 176.212 0.300 1 387 84 84 ILE CA C 60.318 0.300 1 388 84 84 ILE CB C 35.506 0.300 1 389 84 84 ILE N N 121.964 0.300 1 390 85 85 HIS H H 8.516 0.020 1 391 85 85 HIS C C 176.507 0.300 1 392 85 85 HIS CA C 56.160 0.300 1 393 85 85 HIS CB C 30.953 0.300 1 394 85 85 HIS N N 130.893 0.300 1 395 86 86 LYS H H 8.581 0.020 1 396 86 86 LYS C C 177.583 0.300 1 397 86 86 LYS CA C 58.836 0.300 1 398 86 86 LYS CB C 31.167 0.300 1 399 86 86 LYS N N 127.318 0.300 1 400 87 87 GLU H H 8.683 0.020 1 401 87 87 GLU C C 178.050 0.300 1 402 87 87 GLU CA C 58.202 0.300 1 403 87 87 GLU CB C 29.131 0.300 1 404 87 87 GLU N N 118.383 0.300 1 405 88 88 GLU H H 8.723 0.020 1 406 88 88 GLU C C 178.297 0.300 1 407 88 88 GLU CA C 56.844 0.300 1 408 88 88 GLU CB C 29.257 0.300 1 409 88 88 GLU N N 117.802 0.300 1 410 89 89 GLY H H 8.267 0.020 1 411 89 89 GLY C C 173.233 0.300 1 412 89 89 GLY CA C 45.638 0.300 1 413 89 89 GLY N N 106.214 0.300 1 414 90 90 VAL H H 6.822 0.020 1 415 90 90 VAL C C 174.915 0.300 1 416 90 90 VAL CA C 58.195 0.300 1 417 90 90 VAL CB C 34.352 0.300 1 418 90 90 VAL N N 110.558 0.300 1 419 91 91 SER H H 8.009 0.020 1 420 91 91 SER C C 173.702 0.300 1 421 91 91 SER CA C 58.581 0.300 1 422 91 91 SER CB C 64.902 0.300 1 423 91 91 SER N N 117.115 0.300 1 424 92 92 ALA H H 8.516 0.020 1 425 92 92 ALA C C 179.602 0.300 1 426 92 92 ALA CA C 54.605 0.300 1 427 92 92 ALA CB C 16.231 0.300 1 428 92 92 ALA N N 124.492 0.300 1 429 93 93 ALA H H 6.682 0.020 1 430 93 93 ALA C C 177.029 0.300 1 431 93 93 ALA CA C 54.487 0.300 1 432 93 93 ALA CB C 17.788 0.300 1 433 93 93 ALA N N 118.134 0.300 1 434 94 94 GLU H H 7.508 0.020 1 435 94 94 GLU C C 180.422 0.300 1 436 94 94 GLU CA C 58.770 0.300 1 437 94 94 GLU CB C 27.846 0.300 1 438 94 94 GLU N N 118.643 0.300 1 439 95 95 VAL H H 7.769 0.020 1 440 95 95 VAL C C 177.807 0.300 1 441 95 95 VAL CA C 66.748 0.300 1 442 95 95 VAL CB C 29.882 0.300 1 443 95 95 VAL N N 122.360 0.300 1 444 96 96 ILE H H 7.519 0.020 1 445 96 96 ILE C C 176.970 0.300 1 446 96 96 ILE CA C 62.355 0.300 1 447 96 96 ILE CB C 36.204 0.300 1 448 96 96 ILE N N 118.103 0.300 1 449 97 97 MET H H 7.462 0.020 1 450 97 97 MET C C 178.625 0.300 1 451 97 97 MET CA C 54.362 0.300 1 452 97 97 MET CB C 30.289 0.300 1 453 97 97 MET N N 112.629 0.300 1 454 98 98 THR H H 7.566 0.020 1 455 98 98 THR C C 173.379 0.300 1 456 98 98 THR CA C 61.534 0.300 1 457 98 98 THR CB C 71.363 0.300 1 458 98 98 THR N N 106.734 0.300 1 459 99 99 VAL H H 7.609 0.020 1 460 99 99 VAL C C 174.096 0.300 1 461 99 99 VAL CA C 61.899 0.300 1 462 99 99 VAL CB C 31.622 0.300 1 463 99 99 VAL N N 122.771 0.300 1 464 100 100 LEU H H 7.852 0.020 1 465 100 100 LEU C C 176.307 0.300 1 466 100 100 LEU CA C 55.771 0.300 1 467 100 100 LEU CB C 41.463 0.300 1 468 100 100 LEU N N 122.452 0.300 1 469 101 101 HIS H H 8.145 0.020 1 470 101 101 HIS C C 175.336 0.300 1 471 101 101 HIS CA C 55.813 0.300 1 472 101 101 HIS CB C 29.669 0.300 1 473 101 101 HIS N N 120.451 0.300 1 474 102 102 ALA H H 8.154 0.020 1 475 102 102 ALA C C 178.129 0.300 1 476 102 102 ALA CA C 52.394 0.300 1 477 102 102 ALA CB C 18.138 0.300 1 478 102 102 ALA N N 125.238 0.300 1 479 103 103 GLY H H 8.394 0.020 1 480 103 103 GLY C C 174.629 0.300 1 481 103 103 GLY CA C 44.996 0.300 1 482 103 103 GLY N N 108.399 0.300 1 483 104 104 GLY H H 8.102 0.020 1 484 104 104 GLY C C 173.941 0.300 1 485 104 104 GLY CA C 44.868 0.300 1 486 104 104 GLY N N 108.788 0.300 1 487 105 105 LYS H H 7.985 0.020 1 488 105 105 LYS C C 175.922 0.300 1 489 105 105 LYS CA C 55.764 0.300 1 490 105 105 LYS CB C 31.905 0.300 1 491 105 105 LYS N N 120.819 0.300 1 492 106 106 PHE H H 8.031 0.020 1 493 106 106 PHE C C 174.723 0.300 1 494 106 106 PHE CA C 57.034 0.300 1 495 106 106 PHE CB C 39.311 0.300 1 496 106 106 PHE N N 120.824 0.300 1 497 107 107 ASP H H 8.064 0.020 1 498 107 107 ASP C C 176.334 0.300 1 499 107 107 ASP CA C 53.133 0.300 1 500 107 107 ASP CB C 40.937 0.300 1 501 107 107 ASP N N 123.343 0.300 1 502 108 108 VAL H H 8.093 0.020 1 503 108 108 VAL C C 176.123 0.300 1 504 108 108 VAL CA C 62.769 0.300 1 505 108 108 VAL CB C 31.086 0.300 1 506 108 108 VAL N N 121.343 0.300 1 507 109 109 ASN H H 8.379 0.020 1 508 109 109 ASN C C 175.889 0.300 1 509 109 109 ASN CA C 53.806 0.300 1 510 109 109 ASN CB C 38.260 0.300 1 511 109 109 ASN N N 119.497 0.300 1 512 110 110 THR H H 7.735 0.020 1 513 110 110 THR C C 174.467 0.300 1 514 110 110 THR CA C 62.357 0.300 1 515 110 110 THR CB C 69.109 0.300 1 516 110 110 THR N N 113.726 0.300 1 517 111 111 TYR H H 7.922 0.020 1 518 111 111 TYR C C 175.650 0.300 1 519 111 111 TYR CA C 58.074 0.300 1 520 111 111 TYR CB C 37.701 0.300 1 521 111 111 TYR N N 121.994 0.300 1 522 112 112 LYS H H 7.890 0.020 1 523 112 112 LYS C C 176.663 0.300 1 524 112 112 LYS CA C 55.837 0.300 1 525 112 112 LYS CB C 32.162 0.300 1 526 112 112 LYS N N 122.393 0.300 1 527 113 113 VAL H H 7.994 0.020 1 528 113 113 VAL C C 176.474 0.300 1 529 113 113 VAL CA C 62.232 0.300 1 530 113 113 VAL CB C 31.791 0.300 1 531 113 113 VAL N N 120.822 0.300 1 532 114 114 SER H H 8.148 0.020 1 533 114 114 SER C C 175.010 0.300 1 534 114 114 SER CA C 58.166 0.300 1 535 114 114 SER CB C 63.452 0.300 1 536 114 114 SER N N 117.966 0.300 1 537 115 115 GLY H H 8.243 0.020 1 538 115 115 GLY C C 174.490 0.300 1 539 115 115 GLY CA C 44.965 0.300 1 540 115 115 GLY N N 111.132 0.300 1 541 116 116 GLY H H 8.125 0.020 1 542 116 116 GLY C C 173.455 0.300 1 543 116 116 GLY CA C 44.457 0.300 1 544 116 116 GLY N N 108.783 0.300 1 545 117 117 LEU H H 8.132 0.020 1 546 117 117 LEU C C 177.142 0.300 1 547 117 117 LEU CA C 54.538 0.300 1 548 117 117 LEU CB C 41.395 0.300 1 549 117 117 LEU N N 121.763 0.300 1 550 118 118 HIS H H 8.350 0.020 1 551 118 118 HIS C C 175.488 0.300 1 552 118 118 HIS CA C 55.893 0.300 1 553 118 118 HIS CB C 28.992 0.300 1 554 118 118 HIS N N 119.798 0.300 1 555 119 119 GLY H H 8.675 0.020 1 556 119 119 GLY C C 176.757 0.300 1 557 119 119 GLY CA C 45.245 0.300 1 558 119 119 GLY N N 111.665 0.300 1 559 120 120 VAL H H 8.291 0.020 1 560 120 120 VAL C C 176.290 0.300 1 561 120 120 VAL CA C 62.419 0.300 1 562 120 120 VAL N N 120.957 0.300 1 563 121 121 GLY H H 8.422 0.020 1 564 121 121 GLY C C 175.046 0.300 1 565 121 121 GLY CA C 44.519 0.300 1 566 121 121 GLY N N 110.391 0.300 1 567 122 122 VAL H H 8.122 0.020 1 568 122 122 VAL C C 176.653 0.300 1 569 122 122 VAL CA C 64.313 0.300 1 570 122 122 VAL CB C 30.946 0.300 1 571 122 122 VAL N N 116.837 0.300 1 572 123 123 SER H H 8.349 0.020 1 573 123 123 SER C C 176.877 0.300 1 574 123 123 SER CA C 60.192 0.300 1 575 123 123 SER CB C 61.498 0.300 1 576 123 123 SER N N 118.304 0.300 1 577 124 124 VAL H H 6.842 0.020 1 578 124 124 VAL C C 176.298 0.300 1 579 124 124 VAL CA C 65.656 0.300 1 580 124 124 VAL CB C 30.194 0.300 1 581 124 124 VAL N N 123.277 0.300 1 582 125 125 VAL H H 6.431 0.020 1 583 125 125 VAL C C 178.827 0.300 1 584 125 125 VAL CA C 64.500 0.300 1 585 125 125 VAL CB C 29.997 0.300 1 586 125 125 VAL N N 118.288 0.300 1 587 126 126 ASN H H 7.797 0.020 1 588 126 126 ASN C C 176.551 0.300 1 589 126 126 ASN CA C 54.786 0.300 1 590 126 126 ASN CB C 37.557 0.300 1 591 126 126 ASN N N 117.510 0.300 1 592 127 127 ALA H H 7.725 0.020 1 593 127 127 ALA C C 173.558 0.300 1 594 127 127 ALA CA C 54.286 0.300 1 595 127 127 ALA CB C 17.799 0.300 1 596 127 127 ALA N N 117.961 0.300 1 597 128 128 LEU H H 6.948 0.020 1 598 128 128 LEU C C 175.127 0.300 1 599 128 128 LEU CA C 53.275 0.300 1 600 128 128 LEU CB C 39.510 0.300 1 601 128 128 LEU N N 111.578 0.300 1 602 129 129 SER H H 7.567 0.020 1 603 129 129 SER C C 174.986 0.300 1 604 129 129 SER CA C 58.877 0.300 1 605 129 129 SER CB C 63.559 0.300 1 606 129 129 SER N N 117.482 0.300 1 607 130 130 HIS H H 8.561 0.020 1 608 130 130 HIS C C 175.101 0.300 1 609 130 130 HIS CA C 58.100 0.300 1 610 130 130 HIS CB C 31.021 0.300 1 611 130 130 HIS N N 125.849 0.300 1 612 131 131 GLU H H 6.722 0.020 1 613 131 131 GLU C C 173.309 0.300 1 614 131 131 GLU CA C 54.937 0.300 1 615 131 131 GLU CB C 33.203 0.300 1 616 131 131 GLU N N 115.779 0.300 1 617 132 132 LEU H H 8.499 0.020 1 618 132 132 LEU C C 174.324 0.300 1 619 132 132 LEU CA C 55.070 0.300 1 620 132 132 LEU CB C 43.383 0.300 1 621 132 132 LEU N N 129.176 0.300 1 622 133 133 ARG H H 9.937 0.020 1 623 133 133 ARG C C 173.522 0.300 1 624 133 133 ARG CA C 54.824 0.300 1 625 133 133 ARG CB C 32.114 0.300 1 626 133 133 ARG N N 127.576 0.300 1 627 134 134 LEU H H 9.232 0.020 1 628 134 134 LEU C C 174.241 0.300 1 629 134 134 LEU CA C 53.044 0.300 1 630 134 134 LEU CB C 44.971 0.300 1 631 134 134 LEU N N 133.097 0.300 1 632 135 135 THR H H 9.318 0.020 1 633 135 135 THR C C 173.879 0.300 1 634 135 135 THR CA C 61.543 0.300 1 635 135 135 THR CB C 70.065 0.300 1 636 135 135 THR N N 123.710 0.300 1 637 136 136 ILE H H 9.843 0.020 1 638 136 136 ILE C C 174.121 0.300 1 639 136 136 ILE CA C 59.516 0.300 1 640 136 136 ILE CB C 42.221 0.300 1 641 136 136 ILE N N 129.418 0.300 1 642 137 137 ARG H H 9.219 0.020 1 643 137 137 ARG C C 174.220 0.300 1 644 137 137 ARG CA C 54.324 0.300 1 645 137 137 ARG CB C 28.488 0.300 1 646 137 137 ARG N N 128.816 0.300 1 647 138 138 ARG H H 8.964 0.020 1 648 138 138 ARG C C 176.528 0.300 1 649 138 138 ARG CA C 56.034 0.300 1 650 138 138 ARG CB C 32.498 0.300 1 651 138 138 ARG N N 122.507 0.300 1 652 139 139 HIS H H 9.481 0.020 1 653 139 139 HIS C C 174.799 0.300 1 654 139 139 HIS CA C 56.011 0.300 1 655 139 139 HIS CB C 27.088 0.300 1 656 139 139 HIS N N 125.989 0.300 1 657 140 140 ASN H H 9.277 0.020 1 658 140 140 ASN C C 174.703 0.300 1 659 140 140 ASN CA C 55.632 0.300 1 660 140 140 ASN CB C 36.525 0.300 1 661 140 140 ASN N N 109.452 0.300 1 662 141 141 LYS H H 7.841 0.020 1 663 141 141 LYS C C 173.092 0.300 1 664 141 141 LYS CA C 53.771 0.300 1 665 141 141 LYS N N 120.538 0.300 1 666 142 142 VAL H H 7.711 0.020 1 667 142 142 VAL C C 174.487 0.300 1 668 142 142 VAL CA C 60.225 0.300 1 669 142 142 VAL CB C 31.463 0.300 1 670 142 142 VAL N N 120.382 0.300 1 671 143 143 TRP H H 9.746 0.020 1 672 143 143 TRP C C 175.703 0.300 1 673 143 143 TRP CA C 54.190 0.300 1 674 143 143 TRP CB C 31.275 0.300 1 675 143 143 TRP N N 129.293 0.300 1 676 144 144 GLU H H 9.404 0.020 1 677 144 144 GLU C C 175.741 0.300 1 678 144 144 GLU CA C 53.867 0.300 1 679 144 144 GLU CB C 34.934 0.300 1 680 144 144 GLU N N 120.709 0.300 1 681 145 145 GLN H H 9.023 0.020 1 682 145 145 GLN C C 171.983 0.300 1 683 145 145 GLN CA C 56.878 0.300 1 684 145 145 GLN CB C 32.109 0.300 1 685 145 145 GLN N N 123.260 0.300 1 686 146 146 VAL H H 5.318 0.020 1 687 146 146 VAL C C 172.694 0.300 1 688 146 146 VAL CA C 60.083 0.300 1 689 146 146 VAL N N 123.979 0.300 1 690 147 147 TYR H H 9.206 0.020 1 691 147 147 TYR C C 174.561 0.300 1 692 147 147 TYR CA C 54.545 0.300 1 693 147 147 TYR CB C 41.776 0.300 1 694 147 147 TYR N N 125.506 0.300 1 695 148 148 HIS H H 8.063 0.020 1 696 148 148 HIS C C 175.836 0.300 1 697 148 148 HIS CA C 54.352 0.300 1 698 148 148 HIS CB C 31.193 0.300 1 699 148 148 HIS N N 116.151 0.300 1 700 149 149 HIS H H 7.855 0.020 1 701 149 149 HIS C C 175.212 0.300 1 702 149 149 HIS CA C 57.415 0.300 1 703 149 149 HIS CB C 27.159 0.300 1 704 149 149 HIS N N 126.569 0.300 1 705 150 150 GLY H H 8.990 0.020 1 706 150 150 GLY C C 172.689 0.300 1 707 150 150 GLY CA C 44.148 0.300 1 708 150 150 GLY N N 105.471 0.300 1 709 151 151 VAL H H 7.863 0.020 1 710 151 151 VAL CA C 59.231 0.300 1 711 151 151 VAL CB C 32.150 0.300 1 712 151 151 VAL N N 122.384 0.300 1 713 152 152 PRO C C 176.940 0.300 1 714 152 152 PRO CA C 62.242 0.300 1 715 152 152 PRO CB C 30.810 0.300 1 716 153 153 GLN H H 8.943 0.020 1 717 153 153 GLN C C 174.899 0.300 1 718 153 153 GLN CA C 55.631 0.300 1 719 153 153 GLN CB C 28.858 0.300 1 720 153 153 GLN N N 123.671 0.300 1 721 154 154 PHE H H 7.037 0.020 1 722 154 154 PHE C C 172.530 0.300 1 723 154 154 PHE CA C 53.635 0.300 1 724 154 154 PHE CB C 36.847 0.300 1 725 154 154 PHE N N 113.768 0.300 1 726 155 155 PRO C C 175.547 0.300 1 727 155 155 PRO CA C 62.386 0.300 1 728 155 155 PRO CB C 31.303 0.300 1 729 156 156 LEU H H 8.001 0.020 1 730 156 156 LEU C C 177.021 0.300 1 731 156 156 LEU CA C 56.784 0.300 1 732 156 156 LEU CB C 40.864 0.300 1 733 156 156 LEU N N 124.139 0.300 1 734 157 157 ARG H H 8.886 0.020 1 735 157 157 ARG C C 174.253 0.300 1 736 157 157 ARG CA C 53.632 0.300 1 737 157 157 ARG CB C 32.453 0.300 1 738 157 157 ARG N N 126.214 0.300 1 739 158 158 GLU H H 8.620 0.020 1 740 158 158 GLU C C 177.665 0.300 1 741 158 158 GLU CA C 55.368 0.300 1 742 158 158 GLU CB C 28.854 0.300 1 743 158 158 GLU N N 125.566 0.300 1 744 159 159 VAL H H 9.084 0.020 1 745 159 159 VAL C C 175.939 0.300 1 746 159 159 VAL CA C 60.569 0.300 1 747 159 159 VAL CB C 32.560 0.300 1 748 159 159 VAL N N 119.747 0.300 1 749 160 160 GLY H H 7.216 0.020 1 750 160 160 GLY C C 171.515 0.300 1 751 160 160 GLY CA C 44.711 0.300 1 752 160 160 GLY N N 108.573 0.300 1 753 161 161 GLU H H 8.395 0.020 1 754 161 161 GLU C C 175.084 0.300 1 755 161 161 GLU CA C 54.709 0.300 1 756 161 161 GLU CB C 31.551 0.300 1 757 161 161 GLU N N 119.532 0.300 1 758 162 162 THR H H 7.559 0.020 1 759 162 162 THR C C 171.102 0.300 1 760 162 162 THR CA C 60.122 0.300 1 761 162 162 THR CB C 68.314 0.300 1 762 162 162 THR N N 115.372 0.300 1 763 163 163 ASP H H 8.079 0.020 1 764 163 163 ASP C C 176.737 0.300 1 765 163 163 ASP CA C 53.199 0.300 1 766 163 163 ASP CB C 40.704 0.300 1 767 163 163 ASP N N 123.443 0.300 1 768 164 164 GLY H H 8.336 0.020 1 769 164 164 GLY C C 171.275 0.300 1 770 164 164 GLY CA C 43.609 0.300 1 771 164 164 GLY N N 111.150 0.300 1 772 165 165 SER H H 7.826 0.020 1 773 165 165 SER C C 173.215 0.300 1 774 165 165 SER CA C 56.944 0.300 1 775 165 165 SER CB C 66.713 0.300 1 776 165 165 SER N N 111.306 0.300 1 777 166 166 GLY H H 8.634 0.020 1 778 166 166 GLY C C 173.086 0.300 1 779 166 166 GLY CA C 44.342 0.300 1 780 166 166 GLY N N 110.358 0.300 1 781 167 167 THR H H 7.628 0.020 1 782 167 167 THR C C 172.464 0.300 1 783 167 167 THR CA C 62.646 0.300 1 784 167 167 THR CB C 70.020 0.300 1 785 167 167 THR N N 117.995 0.300 1 786 168 168 GLU H H 9.183 0.020 1 787 168 168 GLU C C 173.707 0.300 1 788 168 168 GLU CA C 54.413 0.300 1 789 168 168 GLU CB C 32.561 0.300 1 790 168 168 GLU N N 129.220 0.300 1 791 169 169 VAL H H 9.162 0.020 1 792 169 169 VAL C C 174.244 0.300 1 793 169 169 VAL CA C 60.654 0.300 1 794 169 169 VAL CB C 33.677 0.300 1 795 169 169 VAL N N 126.650 0.300 1 796 170 170 HIS H H 9.143 0.020 1 797 170 170 HIS C C 174.498 0.300 1 798 170 170 HIS CA C 52.949 0.300 1 799 170 170 HIS CB C 31.576 0.300 1 800 170 170 HIS N N 127.861 0.300 1 801 171 171 PHE H H 9.082 0.020 1 802 171 171 PHE C C 171.302 0.300 1 803 171 171 PHE CA C 55.190 0.300 1 804 171 171 PHE CB C 41.356 0.300 1 805 171 171 PHE N N 123.986 0.300 1 806 172 172 LYS H H 8.152 0.020 1 807 172 172 LYS C C 173.616 0.300 1 808 172 172 LYS CA C 51.510 0.300 1 809 172 172 LYS CB C 32.951 0.300 1 810 172 172 LYS N N 120.622 0.300 1 811 173 173 PRO C C 175.528 0.300 1 812 173 173 PRO CA C 62.361 0.300 1 813 173 173 PRO CB C 31.962 0.300 1 814 174 174 SER H H 9.310 0.020 1 815 174 174 SER CA C 56.133 0.300 1 816 174 174 SER CB C 63.600 0.300 1 817 174 174 SER N N 116.704 0.300 1 818 175 175 PRO C C 176.689 0.300 1 819 175 175 PRO CA C 63.447 0.300 1 820 175 175 PRO CB C 30.810 0.300 1 821 176 176 GLU H H 7.907 0.020 1 822 176 176 GLU C C 177.012 0.300 1 823 176 176 GLU CA C 57.079 0.300 1 824 176 176 GLU CB C 28.632 0.300 1 825 176 176 GLU N N 117.606 0.300 1 826 177 177 THR H H 7.236 0.020 1 827 177 177 THR C C 173.050 0.300 1 828 177 177 THR CA C 64.552 0.300 1 829 177 177 THR CB C 70.416 0.300 1 830 177 177 THR N N 115.577 0.300 1 831 178 178 PHE H H 7.933 0.020 1 832 178 178 PHE C C 175.023 0.300 1 833 178 178 PHE CA C 56.906 0.300 1 834 178 178 PHE CB C 40.133 0.300 1 835 178 178 PHE N N 118.285 0.300 1 836 179 179 SER H H 8.035 0.020 1 837 179 179 SER C C 173.521 0.300 1 838 179 179 SER CA C 57.273 0.300 1 839 179 179 SER CB C 64.151 0.300 1 840 179 179 SER N N 115.752 0.300 1 841 180 180 ASN H H 8.253 0.020 1 842 180 180 ASN C C 175.552 0.300 1 843 180 180 ASN CA C 53.014 0.300 1 844 180 180 ASN CB C 37.707 0.300 1 845 180 180 ASN N N 117.473 0.300 1 846 181 181 ILE H H 8.467 0.020 1 847 181 181 ILE C C 174.295 0.300 1 848 181 181 ILE CA C 61.970 0.300 1 849 181 181 ILE CB C 35.680 0.300 1 850 181 181 ILE N N 121.465 0.300 1 851 182 182 HIS H H 6.592 0.020 1 852 182 182 HIS C C 173.735 0.300 1 853 182 182 HIS CA C 54.063 0.300 1 854 182 182 HIS CB C 29.260 0.300 1 855 182 182 HIS N N 124.560 0.300 1 856 183 183 PHE H H 9.151 0.020 1 857 183 183 PHE C C 176.899 0.300 1 858 183 183 PHE CA C 59.310 0.300 1 859 183 183 PHE CB C 39.927 0.300 1 860 183 183 PHE N N 126.137 0.300 1 861 184 184 SER H H 12.522 0.020 1 862 184 184 SER C C 175.694 0.300 1 863 184 184 SER CA C 55.458 0.300 1 864 184 184 SER CB C 63.422 0.300 1 865 184 184 SER N N 123.608 0.300 1 866 185 185 TRP H H 9.374 0.020 1 867 185 185 TRP C C 176.213 0.300 1 868 185 185 TRP CA C 61.336 0.300 1 869 185 185 TRP CB C 28.318 0.300 1 870 185 185 TRP N N 130.231 0.300 1 871 186 186 ASP H H 8.176 0.020 1 872 186 186 ASP C C 179.221 0.300 1 873 186 186 ASP CA C 57.428 0.300 1 874 186 186 ASP CB C 40.186 0.300 1 875 186 186 ASP N N 115.299 0.300 1 876 187 187 ILE H H 7.485 0.020 1 877 187 187 ILE C C 179.189 0.300 1 878 187 187 ILE CA C 64.333 0.300 1 879 187 187 ILE CB C 36.954 0.300 1 880 187 187 ILE N N 120.383 0.300 1 881 188 188 LEU H H 7.505 0.020 1 882 188 188 LEU C C 177.742 0.300 1 883 188 188 LEU CA C 57.901 0.300 1 884 188 188 LEU CB C 40.868 0.300 1 885 188 188 LEU N N 118.426 0.300 1 886 189 189 ALA H H 9.067 0.020 1 887 189 189 ALA C C 179.012 0.300 1 888 189 189 ALA CA C 54.565 0.300 1 889 189 189 ALA CB C 17.047 0.300 1 890 189 189 ALA N N 120.664 0.300 1 891 190 190 LYS H H 7.442 0.020 1 892 190 190 LYS C C 178.832 0.300 1 893 190 190 LYS CA C 59.293 0.300 1 894 190 190 LYS CB C 31.506 0.300 1 895 190 190 LYS N N 117.181 0.300 1 896 191 191 ARG H H 6.781 0.020 1 897 191 191 ARG C C 178.173 0.300 1 898 191 191 ARG CA C 56.446 0.300 1 899 191 191 ARG CB C 28.810 0.300 1 900 191 191 ARG N N 117.834 0.300 1 901 192 192 ILE H H 8.362 0.020 1 902 192 192 ILE C C 177.420 0.300 1 903 192 192 ILE CA C 64.502 0.300 1 904 192 192 ILE CB C 35.580 0.300 1 905 192 192 ILE N N 119.986 0.300 1 906 193 193 ARG H H 7.972 0.020 1 907 193 193 ARG C C 179.158 0.300 1 908 193 193 ARG CA C 59.567 0.300 1 909 193 193 ARG CB C 28.481 0.300 1 910 193 193 ARG N N 120.645 0.300 1 911 194 194 GLU H H 6.994 0.020 1 912 194 194 GLU C C 179.121 0.300 1 913 194 194 GLU CA C 58.668 0.300 1 914 194 194 GLU CB C 28.481 0.300 1 915 194 194 GLU N N 118.808 0.300 1 916 195 195 LEU H H 8.145 0.020 1 917 195 195 LEU C C 180.077 0.300 1 918 195 195 LEU CA C 56.907 0.300 1 919 195 195 LEU CB C 41.328 0.300 1 920 195 195 LEU N N 119.203 0.300 1 921 196 196 SER H H 8.544 0.020 1 922 196 196 SER C C 175.645 0.300 1 923 196 196 SER CA C 60.994 0.300 1 924 196 196 SER CB C 62.498 0.300 1 925 196 196 SER N N 116.787 0.300 1 926 197 197 PHE H H 7.247 0.020 1 927 197 197 PHE C C 176.982 0.300 1 928 197 197 PHE CA C 59.170 0.300 1 929 197 197 PHE CB C 38.133 0.300 1 930 197 197 PHE N N 120.188 0.300 1 931 198 198 LEU H H 7.422 0.020 1 932 198 198 LEU C C 176.978 0.300 1 933 198 198 LEU CA C 55.406 0.300 1 934 198 198 LEU CB C 41.914 0.300 1 935 198 198 LEU N N 117.551 0.300 1 936 199 199 ASN H H 7.527 0.020 1 937 199 199 ASN C C 173.420 0.300 1 938 199 199 ASN CA C 51.682 0.300 1 939 199 199 ASN CB C 38.668 0.300 1 940 199 199 ASN N N 119.428 0.300 1 941 200 200 SER H H 7.999 0.020 1 942 200 200 SER C C 175.756 0.300 1 943 200 200 SER CA C 59.572 0.300 1 944 200 200 SER CB C 63.275 0.300 1 945 200 200 SER N N 115.665 0.300 1 946 201 201 GLY H H 8.747 0.020 1 947 201 201 GLY C C 173.558 0.300 1 948 201 201 GLY CA C 44.867 0.300 1 949 201 201 GLY N N 112.170 0.300 1 950 202 202 VAL H H 7.550 0.020 1 951 202 202 VAL C C 174.779 0.300 1 952 202 202 VAL CA C 60.343 0.300 1 953 202 202 VAL CB C 32.239 0.300 1 954 202 202 VAL N N 121.350 0.300 1 955 203 203 GLY H H 8.257 0.020 1 956 203 203 GLY C C 172.436 0.300 1 957 203 203 GLY CA C 44.392 0.300 1 958 203 203 GLY N N 115.262 0.300 1 959 204 204 ILE H H 8.947 0.020 1 960 204 204 ILE C C 173.800 0.300 1 961 204 204 ILE CA C 59.737 0.300 1 962 204 204 ILE CB C 38.091 0.300 1 963 204 204 ILE N N 126.063 0.300 1 964 205 205 LEU H H 9.142 0.020 1 965 205 205 LEU C C 174.062 0.300 1 966 205 205 LEU CA C 53.334 0.300 1 967 205 205 LEU CB C 43.815 0.300 1 968 205 205 LEU N N 132.367 0.300 1 969 206 206 LEU H H 9.052 0.020 1 970 206 206 LEU C C 174.135 0.300 1 971 206 206 LEU CA C 52.855 0.300 1 972 206 206 LEU CB C 43.904 0.300 1 973 206 206 LEU N N 130.380 0.300 1 974 207 207 ARG H H 9.142 0.020 1 975 207 207 ARG C C 173.577 0.300 1 976 207 207 ARG CA C 54.231 0.300 1 977 207 207 ARG CB C 32.432 0.300 1 978 207 207 ARG N N 126.020 0.300 1 979 208 208 ASP H H 9.384 0.020 1 980 208 208 ASP C C 177.327 0.300 1 981 208 208 ASP CA C 51.501 0.300 1 982 208 208 ASP CB C 42.515 0.300 1 983 208 208 ASP N N 125.192 0.300 1 984 209 209 GLU H H 9.380 0.020 1 985 209 209 GLU C C 178.003 0.300 1 986 209 209 GLU CA C 57.592 0.300 1 987 209 209 GLU CB C 29.258 0.300 1 988 209 209 GLU N N 124.233 0.300 1 989 210 210 ARG H H 8.695 0.020 1 990 210 210 ARG C C 178.356 0.300 1 991 210 210 ARG CA C 57.712 0.300 1 992 210 210 ARG CB C 28.046 0.300 1 993 210 210 ARG N N 117.076 0.300 1 994 211 211 THR H H 6.636 0.020 1 995 211 211 THR C C 176.148 0.300 1 996 211 211 THR CA C 59.990 0.300 1 997 211 211 THR CB C 70.417 0.300 1 998 211 211 THR N N 102.660 0.300 1 999 212 212 GLY H H 8.346 0.020 1 1000 212 212 GLY C C 173.507 0.300 1 1001 212 212 GLY CA C 45.140 0.300 1 1002 212 212 GLY N N 112.681 0.300 1 1003 213 213 LYS H H 7.474 0.020 1 1004 213 213 LYS C C 174.703 0.300 1 1005 213 213 LYS CA C 56.129 0.300 1 1006 213 213 LYS CB C 32.989 0.300 1 1007 213 213 LYS N N 122.764 0.300 1 1008 214 214 GLU H H 8.128 0.020 1 1009 214 214 GLU C C 175.053 0.300 1 1010 214 214 GLU CA C 54.473 0.300 1 1011 214 214 GLU CB C 32.793 0.300 1 1012 214 214 GLU N N 121.644 0.300 1 1013 215 215 GLU H H 9.293 0.020 1 1014 215 215 GLU C C 172.200 0.300 1 1015 215 215 GLU CA C 56.173 0.300 1 1016 215 215 GLU CB C 33.042 0.300 1 1017 215 215 GLU N N 125.658 0.300 1 1018 216 216 LEU H H 8.322 0.020 1 1019 216 216 LEU C C 175.481 0.300 1 1020 216 216 LEU CA C 53.247 0.300 1 1021 216 216 LEU CB C 41.963 0.300 1 1022 216 216 LEU N N 127.624 0.300 1 1023 217 217 PHE H H 9.517 0.020 1 1024 217 217 PHE C C 173.582 0.300 1 1025 217 217 PHE CA C 56.860 0.300 1 1026 217 217 PHE CB C 38.347 0.300 1 1027 217 217 PHE N N 130.328 0.300 1 1028 218 218 LYS H H 8.217 0.020 1 1029 218 218 LYS C C 173.983 0.300 1 1030 218 218 LYS CA C 55.600 0.300 1 1031 218 218 LYS CB C 34.125 0.300 1 1032 218 218 LYS N N 123.922 0.300 1 1033 219 219 TYR H H 9.433 0.020 1 1034 219 219 TYR C C 175.199 0.300 1 1035 219 219 TYR CA C 56.944 0.300 1 1036 219 219 TYR CB C 38.984 0.300 1 1037 219 219 TYR N N 129.745 0.300 1 1038 220 220 GLU H H 8.333 0.020 1 1039 220 220 GLU C C 176.154 0.300 1 1040 220 220 GLU CA C 55.167 0.300 1 1041 220 220 GLU CB C 29.756 0.300 1 1042 220 220 GLU N N 126.195 0.300 1 1043 221 221 GLY H H 6.954 0.020 1 1044 221 221 GLY C C 174.278 0.300 1 1045 221 221 GLY CA C 45.007 0.300 1 1046 221 221 GLY N N 108.680 0.300 1 1047 222 222 GLY H H 8.218 0.020 1 1048 222 222 GLY C C 174.300 0.300 1 1049 222 222 GLY CA C 44.761 0.300 1 1050 222 222 GLY N N 108.819 0.300 1 1051 223 223 LEU H H 8.037 0.020 1 1052 223 223 LEU C C 177.512 0.300 1 1053 223 223 LEU CA C 54.762 0.300 1 1054 223 223 LEU CB C 41.347 0.300 1 1055 223 223 LEU N N 121.883 0.300 1 1056 224 224 GLU H H 8.442 0.020 1 1057 224 224 GLU C C 176.261 0.300 1 1058 224 224 GLU CA C 56.334 0.300 1 1059 224 224 GLU CB C 29.002 0.300 1 1060 224 224 GLU N N 121.471 0.300 1 1061 226 226 HIS H H 7.923 0.020 1 1062 226 226 HIS C C 179.307 0.300 1 1063 226 226 HIS CA C 57.003 0.300 1 1064 226 226 HIS CB C 29.872 0.300 1 1065 226 226 HIS N N 125.981 0.300 1 stop_ save_