data_26609 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the active domains of the type II topoisomerases from Pseudomonas aeruginosa with a bis-pyridylurea inhibitor ; _BMRB_accession_number 26609 _BMRB_flat_file_name bmr26609.str _Entry_type original _Submission_date 2015-07-13 _Accession_date 2015-07-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yan . . 2 Ng 'Hui Qi' . . 3 Lee 'Michelle Yueqi' . . 4 Huang Qiwei . . 5 Wong 'Ying Lei' . . 6 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" 204 "13C chemical shifts" 612 "15N chemical shifts" 204 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-18 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26608 'active domains of the type II topoisomerases (free form)' 26610 'active domains of the type II topoisomerases (step free form)' 26611 'active domains of the type II topoisomerases (with a bis-pyridylurea inhibitor)' stop_ _Original_release_date 2015-12-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biophysical Studies of Bacterial Topoisomerases Substantiate Their Binding Modes to an Inhibitor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26536273 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kang CongBao . . 2 Li Yan . . 3 Cherian Joseph . . 4 Liu Boping . . 5 Ng 'Hui Qi' . . 6 Lee 'Michelle Yueqi' . . 7 Poh 'Zhi Ying' . . 8 Wong 'Yun Xuan' . . 9 Huang Qiwei . . 10 Wong 'Ying Lei' . . 11 Hung Alvin . . 12 Hill Jeffrey . . 13 Keller 'Thomas H' . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 109 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1969 _Page_last 1977 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'active domains of the type II topoisomerases' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'active domains of the type II topoisomerases' $Pseudomonas_aeruginosa_active_domains_of_the_type_II_topoisomerases 'bis-pyridylurea inhibitor' $entity_1YM 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_active_domains_of_the_type_II_topoisomerases _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pseudomonas_aeruginosa_active_domains_of_the_type_II_topoisomerases _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 225 _Mol_residue_sequence ; MATYNADAIEVLSGLDPVRK RPGMYTDTTRPNHLAQEVID NSVDEALAGHAKSVQVILHQ DNSLEVIDDGRGMPVDIHPE EGVPGVELILTKLHAGGKFS NKNYQFSGGLHGVGISVVNA LSTRVEVRVKRDANEYRMTF ADGFKDSDLEVIGTVGKRNT GTSVHFWPDPKYFDSAKFSV SRLKHVLKAKAVLCPGLSVV FEDKNTGERVEWHFEDGLEH HHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 THR 4 4 TYR 5 5 ASN 6 6 ALA 7 7 ASP 8 8 ALA 9 9 ILE 10 10 GLU 11 11 VAL 12 12 LEU 13 13 SER 14 14 GLY 15 15 LEU 16 16 ASP 17 17 PRO 18 18 VAL 19 19 ARG 20 20 LYS 21 21 ARG 22 22 PRO 23 23 GLY 24 24 MET 25 25 TYR 26 26 THR 27 27 ASP 28 28 THR 29 29 THR 30 30 ARG 31 31 PRO 32 32 ASN 33 33 HIS 34 34 LEU 35 35 ALA 36 36 GLN 37 37 GLU 38 38 VAL 39 39 ILE 40 40 ASP 41 41 ASN 42 42 SER 43 43 VAL 44 44 ASP 45 45 GLU 46 46 ALA 47 47 LEU 48 48 ALA 49 49 GLY 50 50 HIS 51 51 ALA 52 52 LYS 53 53 SER 54 54 VAL 55 55 GLN 56 56 VAL 57 57 ILE 58 58 LEU 59 59 HIS 60 60 GLN 61 61 ASP 62 62 ASN 63 63 SER 64 64 LEU 65 65 GLU 66 66 VAL 67 67 ILE 68 68 ASP 69 69 ASP 70 70 GLY 71 71 ARG 72 72 GLY 73 73 MET 74 74 PRO 75 75 VAL 76 76 ASP 77 77 ILE 78 78 HIS 79 79 PRO 80 80 GLU 81 81 GLU 82 82 GLY 83 83 VAL 84 84 PRO 85 85 GLY 86 86 VAL 87 87 GLU 88 88 LEU 89 89 ILE 90 90 LEU 91 91 THR 92 92 LYS 93 93 LEU 94 94 HIS 95 95 ALA 96 96 GLY 97 97 GLY 98 98 LYS 99 99 PHE 100 100 SER 101 101 ASN 102 102 LYS 103 103 ASN 104 104 TYR 105 105 GLN 106 106 PHE 107 107 SER 108 108 GLY 109 109 GLY 110 110 LEU 111 111 HIS 112 112 GLY 113 113 VAL 114 114 GLY 115 115 ILE 116 116 SER 117 117 VAL 118 118 VAL 119 119 ASN 120 120 ALA 121 121 LEU 122 122 SER 123 123 THR 124 124 ARG 125 125 VAL 126 126 GLU 127 127 VAL 128 128 ARG 129 129 VAL 130 130 LYS 131 131 ARG 132 132 ASP 133 133 ALA 134 134 ASN 135 135 GLU 136 136 TYR 137 137 ARG 138 138 MET 139 139 THR 140 140 PHE 141 141 ALA 142 142 ASP 143 143 GLY 144 144 PHE 145 145 LYS 146 146 ASP 147 147 SER 148 148 ASP 149 149 LEU 150 150 GLU 151 151 VAL 152 152 ILE 153 153 GLY 154 154 THR 155 155 VAL 156 156 GLY 157 157 LYS 158 158 ARG 159 159 ASN 160 160 THR 161 161 GLY 162 162 THR 163 163 SER 164 164 VAL 165 165 HIS 166 166 PHE 167 167 TRP 168 168 PRO 169 169 ASP 170 170 PRO 171 171 LYS 172 172 TYR 173 173 PHE 174 174 ASP 175 175 SER 176 176 ALA 177 177 LYS 178 178 PHE 179 179 SER 180 180 VAL 181 181 SER 182 182 ARG 183 183 LEU 184 184 LYS 185 185 HIS 186 186 VAL 187 187 LEU 188 188 LYS 189 189 ALA 190 190 LYS 191 191 ALA 192 192 VAL 193 193 LEU 194 194 CYS 195 195 PRO 196 196 GLY 197 197 LEU 198 198 SER 199 199 VAL 200 200 VAL 201 201 PHE 202 202 GLU 203 203 ASP 204 204 LYS 205 205 ASN 206 206 THR 207 207 GLY 208 208 GLU 209 209 ARG 210 210 VAL 211 211 GLU 212 212 TRP 213 213 HIS 214 214 PHE 215 215 GLU 216 216 ASP 217 217 GLY 218 218 LEU 219 219 GLU 220 220 HIS 221 221 HIS 222 222 HIS 223 223 HIS 224 224 HIS 225 225 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_1YM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid" _BMRB_code 1YM _PDB_code 1YM _Molecular_mass 437.396 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? O5 O5 O . 0 . ? N6 N6 N . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C19 C19 C . 0 . ? C22 C22 C . 0 . ? N23 N23 N . 0 . ? C24 C24 C . 0 . ? C27 C27 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N12 N12 N . 0 . ? N17 N17 N . 0 . ? C18 C18 C . 0 . ? O20 O20 O . 0 . ? O21 O21 O . 0 . ? C25 C25 C . 0 . ? S26 S26 S . 0 . ? F28 F28 F . 0 . ? F29 F29 F . 0 . ? F30 F30 F . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? DOUB C4 O5 ? ? SING C4 N6 ? ? SING N6 C7 ? ? DOUB C7 C8 ? ? SING C7 N12 ? ? SING C8 C9 ? ? DOUB N12 C11 ? ? SING S26 C22 ? ? SING S26 C25 ? ? SING C9 C22 ? ? DOUB C9 C10 ? ? SING C11 C10 ? ? DOUB C22 N23 ? ? SING C10 C13 ? ? DOUB C25 C24 ? ? DOUB O20 C19 ? ? DOUB C14 C13 ? ? SING C14 C15 ? ? SING C13 C18 ? ? SING N23 C24 ? ? SING C24 C27 ? ? SING C19 C15 ? ? SING C19 O21 ? ? DOUB C15 C16 ? ? DOUB C18 N17 ? ? SING F29 C27 ? ? SING C27 F30 ? ? SING C27 F28 ? ? SING C16 N17 ? ? SING C1 H1 ? ? SING C1 H2 ? ? SING C1 H3 ? ? SING C2 H4 ? ? SING C2 H5 ? ? SING N6 H6 ? ? SING C8 H7 ? ? SING C11 H8 ? ? SING C14 H9 ? ? SING C16 H10 ? ? SING N3 H11 ? ? SING C18 H12 ? ? SING O21 H13 ? ? SING C25 H14 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pseudomonas_aeruginosa_active_domains_of_the_type_II_topoisomerases 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_active_domains_of_the_type_II_topoisomerases 'recombinant technology' . Escherichia coli . 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_active_domains_of_the_type_II_topoisomerases 0.8 mM '[U-13C; U-15N; U-2H]' $entity_1YM 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'potassium chloride' 180 mM 'natural abundance' DTT 2 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Johnson, One Moon Scientific' . . 'Keller and Wuthrich' . . 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' 180 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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 '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D HNCO' 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 'active domains of the type II topoisomerases' _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 4 4 TYR H H 8.347 0.020 1 2 4 4 TYR C C 174.983 0.300 1 3 4 4 TYR CA C 57.351 0.300 1 4 4 4 TYR CB C 38.258 0.300 1 5 4 4 TYR N N 123.011 0.300 1 6 5 5 ASN H H 8.292 0.020 1 7 5 5 ASN C C 174.708 0.300 1 8 5 5 ASN CA C 52.288 0.300 1 9 5 5 ASN CB C 38.188 0.300 1 10 5 5 ASN N N 121.803 0.300 1 11 6 6 ALA H H 8.284 0.020 1 12 6 6 ALA C C 177.523 0.300 1 13 6 6 ALA CA C 52.718 0.300 1 14 6 6 ALA CB C 18.106 0.300 1 15 6 6 ALA N N 124.919 0.300 1 16 7 7 ASP H H 8.135 0.020 1 17 7 7 ASP C C 175.957 0.300 1 18 7 7 ASP CA C 54.210 0.300 1 19 7 7 ASP CB C 40.332 0.300 1 20 7 7 ASP N N 117.752 0.300 1 21 8 8 ALA H H 7.872 0.020 1 22 8 8 ALA C C 177.502 0.300 1 23 8 8 ALA CA C 52.159 0.300 1 24 8 8 ALA CB C 18.180 0.300 1 25 8 8 ALA N N 122.981 0.300 1 26 9 9 ILE H H 7.937 0.020 1 27 9 9 ILE C C 176.281 0.300 1 28 9 9 ILE CA C 60.831 0.300 1 29 9 9 ILE CB C 37.591 0.300 1 30 9 9 ILE N N 119.396 0.300 1 31 10 10 GLU H H 8.392 0.020 1 32 10 10 GLU C C 176.168 0.300 1 33 10 10 GLU CA C 56.153 0.300 1 34 10 10 GLU CB C 29.441 0.300 1 35 10 10 GLU N N 124.712 0.300 1 36 11 11 VAL H H 8.201 0.020 1 37 11 11 VAL C C 176.161 0.300 1 38 11 11 VAL CA C 62.146 0.300 1 39 11 11 VAL CB C 31.516 0.300 1 40 11 11 VAL N N 122.118 0.300 1 41 12 12 LEU H H 8.389 0.020 1 42 12 12 LEU C C 176.974 0.300 1 43 12 12 LEU CA C 54.368 0.300 1 44 12 12 LEU CB C 41.518 0.300 1 45 12 12 LEU N N 125.478 0.300 1 46 13 13 SER H H 8.605 0.020 1 47 13 13 SER C C 175.004 0.300 1 48 13 13 SER CA C 57.497 0.300 1 49 13 13 SER CB C 64.189 0.300 1 50 13 13 SER N N 116.232 0.300 1 51 14 14 GLY H H 8.467 0.020 1 52 14 14 GLY C C 174.369 0.300 1 53 14 14 GLY CA C 45.888 0.300 1 54 14 14 GLY N N 110.555 0.300 1 55 15 15 LEU H H 8.323 0.020 1 56 15 15 LEU C C 178.180 0.300 1 57 15 15 LEU CA C 53.611 0.300 1 58 15 15 LEU CB C 39.633 0.300 1 59 15 15 LEU N N 117.935 0.300 1 60 16 16 ASP H H 8.222 0.020 1 61 16 16 ASP CA C 58.533 0.300 1 62 16 16 ASP CB C 39.689 0.300 1 63 16 16 ASP N N 121.758 0.300 1 64 17 17 PRO C C 178.035 0.300 1 65 17 17 PRO CA C 65.908 0.300 1 66 18 18 VAL H H 6.694 0.020 1 67 18 18 VAL C C 175.945 0.300 1 68 18 18 VAL CA C 62.925 0.300 1 69 18 18 VAL CB C 30.067 0.300 1 70 18 18 VAL N N 114.050 0.300 1 71 19 19 ARG H H 6.707 0.020 1 72 19 19 ARG C C 178.323 0.300 1 73 19 19 ARG CA C 58.421 0.300 1 74 19 19 ARG CB C 29.367 0.300 1 75 19 19 ARG N N 112.831 0.300 1 76 20 20 LYS H H 7.763 0.020 1 77 20 20 LYS C C 177.739 0.300 1 78 20 20 LYS CA C 57.129 0.300 1 79 20 20 LYS CB C 32.242 0.300 1 80 20 20 LYS N N 113.880 0.300 1 81 21 21 ARG H H 7.127 0.020 1 82 21 21 ARG CA C 53.032 0.300 1 83 21 21 ARG CB C 29.979 0.300 1 84 21 21 ARG N N 116.617 0.300 1 85 22 22 PRO C C 179.302 0.300 1 86 22 22 PRO CA C 65.658 0.300 1 87 22 22 PRO CB C 30.002 0.300 1 88 23 23 GLY H H 8.613 0.020 1 89 23 23 GLY C C 175.406 0.300 1 90 23 23 GLY CA C 45.420 0.300 1 91 23 23 GLY N N 103.278 0.300 1 92 24 24 MET H H 7.845 0.020 1 93 24 24 MET C C 175.811 0.300 1 94 24 24 MET CA C 55.512 0.300 1 95 24 24 MET CB C 31.071 0.300 1 96 24 24 MET N N 116.827 0.300 1 97 25 25 TYR H H 7.835 0.020 1 98 25 25 TYR C C 173.522 0.300 1 99 25 25 TYR CA C 58.677 0.300 1 100 25 25 TYR CB C 41.108 0.300 1 101 25 25 TYR N N 115.635 0.300 1 102 26 26 THR H H 7.989 0.020 1 103 26 26 THR C C 171.855 0.300 1 104 26 26 THR CA C 59.015 0.300 1 105 26 26 THR CB C 69.301 0.300 1 106 26 26 THR N N 112.812 0.300 1 107 27 27 ASP H H 6.956 0.020 1 108 27 27 ASP C C 175.936 0.300 1 109 27 27 ASP CA C 52.073 0.300 1 110 27 27 ASP CB C 41.073 0.300 1 111 27 27 ASP N N 120.263 0.300 1 112 28 28 THR H H 8.146 0.020 1 113 28 28 THR C C 175.449 0.300 1 114 28 28 THR CA C 61.805 0.300 1 115 28 28 THR CB C 67.227 0.300 1 116 28 28 THR N N 112.715 0.300 1 117 29 29 THR H H 8.795 0.020 1 118 29 29 THR C C 175.301 0.300 1 119 29 29 THR CA C 66.021 0.300 1 120 29 29 THR CB C 68.783 0.300 1 121 29 29 THR N N 117.457 0.300 1 122 30 30 ARG H H 7.501 0.020 1 123 30 30 ARG CA C 53.785 0.300 1 124 30 30 ARG CB C 29.343 0.300 1 125 30 30 ARG N N 114.240 0.300 1 126 31 31 PRO C C 175.805 0.300 1 127 31 31 PRO CA C 63.935 0.300 1 128 31 31 PRO CB C 28.689 0.300 1 129 32 32 ASN H H 6.846 0.020 1 130 32 32 ASN C C 176.543 0.300 1 131 32 32 ASN CA C 59.252 0.300 1 132 32 32 ASN CB C 37.443 0.300 1 133 32 32 ASN N N 118.618 0.300 1 134 33 33 HIS H H 8.972 0.020 1 135 33 33 HIS C C 177.240 0.300 1 136 33 33 HIS CA C 60.854 0.300 1 137 33 33 HIS CB C 29.145 0.300 1 138 33 33 HIS N N 121.132 0.300 1 139 34 34 LEU H H 7.764 0.020 1 140 34 34 LEU C C 178.903 0.300 1 141 34 34 LEU CA C 57.633 0.300 1 142 34 34 LEU CB C 40.184 0.300 1 143 34 34 LEU N N 118.392 0.300 1 144 35 35 ALA H H 7.442 0.020 1 145 35 35 ALA C C 179.148 0.300 1 146 35 35 ALA CA C 55.001 0.300 1 147 35 35 ALA CB C 18.100 0.300 1 148 35 35 ALA N N 115.552 0.300 1 149 36 36 GLN H H 8.069 0.020 1 150 36 36 GLN C C 176.867 0.300 1 151 36 36 GLN CA C 59.132 0.300 1 152 36 36 GLN CB C 27.044 0.300 1 153 36 36 GLN N N 116.825 0.300 1 154 37 37 GLU H H 7.652 0.020 1 155 37 37 GLU C C 178.711 0.300 1 156 37 37 GLU CA C 58.572 0.300 1 157 37 37 GLU CB C 28.182 0.300 1 158 37 37 GLU N N 116.963 0.300 1 159 38 38 VAL H H 7.128 0.020 1 160 38 38 VAL C C 178.194 0.300 1 161 38 38 VAL CA C 65.888 0.300 1 162 38 38 VAL CB C 31.103 0.300 1 163 38 38 VAL N N 116.321 0.300 1 164 39 39 ILE H H 8.679 0.020 1 165 39 39 ILE C C 177.918 0.300 1 166 39 39 ILE CA C 65.169 0.300 1 167 39 39 ILE CB C 37.795 0.300 1 168 39 39 ILE N N 119.276 0.300 1 169 40 40 ASP H H 8.852 0.020 1 170 40 40 ASP C C 178.872 0.300 1 171 40 40 ASP CA C 57.558 0.300 1 172 40 40 ASP CB C 38.685 0.300 1 173 40 40 ASP N N 119.507 0.300 1 174 41 41 ASN H H 7.270 0.020 1 175 41 41 ASN C C 178.942 0.300 1 176 41 41 ASN CA C 55.933 0.300 1 177 41 41 ASN CB C 37.893 0.300 1 178 41 41 ASN N N 118.757 0.300 1 179 42 42 SER H H 7.562 0.020 1 180 42 42 SER C C 175.877 0.300 1 181 42 42 SER CA C 63.146 0.300 1 182 42 42 SER CB C 63.917 0.300 1 183 42 42 SER N N 118.025 0.300 1 184 43 43 VAL H H 8.612 0.020 1 185 43 43 VAL C C 178.118 0.300 1 186 43 43 VAL CA C 65.966 0.300 1 187 43 43 VAL CB C 29.859 0.300 1 188 43 43 VAL N N 121.438 0.300 1 189 44 44 ASP H H 8.371 0.020 1 190 44 44 ASP C C 179.229 0.300 1 191 44 44 ASP CA C 57.537 0.300 1 192 44 44 ASP CB C 38.780 0.300 1 193 44 44 ASP N N 122.275 0.300 1 194 45 45 GLU H H 7.143 0.020 1 195 45 45 GLU C C 178.897 0.300 1 196 45 45 GLU CA C 57.043 0.300 1 197 45 45 GLU CB C 28.332 0.300 1 198 45 45 GLU N N 121.224 0.300 1 199 46 46 ALA H H 7.910 0.020 1 200 46 46 ALA C C 181.981 0.300 1 201 46 46 ALA CA C 54.320 0.300 1 202 46 46 ALA CB C 19.909 0.300 1 203 46 46 ALA N N 124.924 0.300 1 204 47 47 LEU H H 9.408 0.020 1 205 47 47 LEU C C 178.906 0.300 1 206 47 47 LEU CA C 57.446 0.300 1 207 47 47 LEU CB C 40.741 0.300 1 208 47 47 LEU N N 124.705 0.300 1 209 48 48 ALA H H 7.537 0.020 1 210 48 48 ALA C C 176.925 0.300 1 211 48 48 ALA CA C 51.888 0.300 1 212 48 48 ALA CB C 18.153 0.300 1 213 48 48 ALA N N 118.005 0.300 1 214 49 49 GLY H H 7.671 0.020 1 215 49 49 GLY C C 174.184 0.300 1 216 49 49 GLY CA C 44.355 0.300 1 217 49 49 GLY N N 104.047 0.300 1 218 50 50 HIS H H 7.479 0.020 1 219 50 50 HIS C C 175.120 0.300 1 220 50 50 HIS CA C 56.715 0.300 1 221 50 50 HIS CB C 32.505 0.300 1 222 50 50 HIS N N 116.131 0.300 1 223 51 51 ALA H H 6.914 0.020 1 224 51 51 ALA C C 175.445 0.300 1 225 51 51 ALA CA C 50.651 0.300 1 226 51 51 ALA CB C 19.270 0.300 1 227 51 51 ALA N N 119.035 0.300 1 228 52 52 LYS H H 10.142 0.020 1 229 52 52 LYS C C 177.015 0.300 1 230 52 52 LYS CA C 55.799 0.300 1 231 52 52 LYS CB C 33.190 0.300 1 232 52 52 LYS N N 122.139 0.300 1 233 53 53 SER H H 9.347 0.020 1 234 53 53 SER C C 172.708 0.300 1 235 53 53 SER CA C 56.998 0.300 1 236 53 53 SER CB C 64.782 0.300 1 237 53 53 SER N N 120.118 0.300 1 238 54 54 VAL H H 8.733 0.020 1 239 54 54 VAL C C 174.124 0.300 1 240 54 54 VAL CA C 60.336 0.300 1 241 54 54 VAL CB C 34.850 0.300 1 242 54 54 VAL N N 122.600 0.300 1 243 55 55 GLN H H 9.391 0.020 1 244 55 55 GLN C C 174.204 0.300 1 245 55 55 GLN CA C 53.272 0.300 1 246 55 55 GLN CB C 31.374 0.300 1 247 55 55 GLN N N 125.744 0.300 1 248 56 56 VAL H H 9.279 0.020 1 249 56 56 VAL C C 173.245 0.300 1 250 56 56 VAL CA C 60.874 0.300 1 251 56 56 VAL CB C 32.881 0.300 1 252 56 56 VAL N N 124.096 0.300 1 253 57 57 ILE H H 9.439 0.020 1 254 57 57 ILE C C 174.517 0.300 1 255 57 57 ILE CA C 58.882 0.300 1 256 57 57 ILE CB C 39.888 0.300 1 257 57 57 ILE N N 126.480 0.300 1 258 58 58 LEU H H 8.688 0.020 1 259 58 58 LEU C C 174.686 0.300 1 260 58 58 LEU CA C 53.083 0.300 1 261 58 58 LEU CB C 42.703 0.300 1 262 58 58 LEU N N 128.594 0.300 1 263 59 59 HIS H H 8.410 0.020 1 264 59 59 HIS C C 177.777 0.300 1 265 59 59 HIS CA C 57.345 0.300 1 266 59 59 HIS CB C 32.998 0.300 1 267 59 59 HIS N N 125.013 0.300 1 268 60 60 GLN H H 9.293 0.020 1 269 60 60 GLN C C 175.660 0.300 1 270 60 60 GLN CA C 57.490 0.300 1 271 60 60 GLN CB C 27.460 0.300 1 272 60 60 GLN N N 118.883 0.300 1 273 61 61 ASP H H 7.918 0.020 1 274 61 61 ASP C C 176.719 0.300 1 275 61 61 ASP CA C 52.137 0.300 1 276 61 61 ASP CB C 38.628 0.300 1 277 61 61 ASP N N 116.670 0.300 1 278 62 62 ASN H H 8.129 0.020 1 279 62 62 ASN C C 172.449 0.300 1 280 62 62 ASN CA C 55.506 0.300 1 281 62 62 ASN CB C 37.072 0.300 1 282 62 62 ASN N N 111.696 0.300 1 283 63 63 SER H H 7.573 0.020 1 284 63 63 SER C C 171.193 0.300 1 285 63 63 SER CA C 57.078 0.300 1 286 63 63 SER CB C 62.781 0.300 1 287 63 63 SER N N 112.174 0.300 1 288 64 64 LEU H H 7.577 0.020 1 289 64 64 LEU C C 173.397 0.300 1 290 64 64 LEU CA C 52.179 0.300 1 291 64 64 LEU CB C 44.805 0.300 1 292 64 64 LEU N N 119.421 0.300 1 293 65 65 GLU H H 9.018 0.020 1 294 65 65 GLU C C 173.287 0.300 1 295 65 65 GLU CA C 53.180 0.300 1 296 65 65 GLU CB C 33.734 0.300 1 297 65 65 GLU N N 129.028 0.300 1 298 66 66 VAL H H 8.937 0.020 1 299 66 66 VAL C C 174.058 0.300 1 300 66 66 VAL CA C 60.499 0.300 1 301 66 66 VAL CB C 33.293 0.300 1 302 66 66 VAL N N 126.681 0.300 1 303 67 67 ILE H H 9.360 0.020 1 304 67 67 ILE C C 176.149 0.300 1 305 67 67 ILE CA C 59.991 0.300 1 306 67 67 ILE CB C 41.993 0.300 1 307 67 67 ILE N N 125.471 0.300 1 308 68 68 ASP H H 9.581 0.020 1 309 68 68 ASP C C 174.946 0.300 1 310 68 68 ASP CA C 52.447 0.300 1 311 68 68 ASP CB C 44.333 0.300 1 312 68 68 ASP N N 125.302 0.300 1 313 69 69 ASP H H 8.246 0.020 1 314 69 69 ASP C C 177.529 0.300 1 315 69 69 ASP CA C 52.219 0.300 1 316 69 69 ASP CB C 39.283 0.300 1 317 69 69 ASP N N 119.847 0.300 1 318 70 70 GLY H H 9.307 0.020 1 319 70 70 GLY C C 173.965 0.300 1 320 70 70 GLY CA C 43.882 0.300 1 321 70 70 GLY N N 105.448 0.300 1 322 71 71 ARG H H 9.467 0.020 1 323 71 71 ARG C C 177.768 0.300 1 324 71 71 ARG CA C 58.492 0.300 1 325 71 71 ARG CB C 31.822 0.300 1 326 71 71 ARG N N 117.750 0.300 1 327 72 72 GLY H H 8.488 0.020 1 328 72 72 GLY C C 173.117 0.300 1 329 72 72 GLY CA C 42.945 0.300 1 330 72 72 GLY N N 104.107 0.300 1 331 73 73 MET H H 6.657 0.020 1 332 73 73 MET CA C 54.653 0.300 1 333 73 73 MET CB C 32.627 0.300 1 334 73 73 MET N N 124.287 0.300 1 335 74 74 PRO C C 176.289 0.300 1 336 74 74 PRO CA C 63.524 0.300 1 337 74 74 PRO CB C 30.905 0.300 1 338 75 75 VAL H H 7.715 0.020 1 339 75 75 VAL C C 175.294 0.300 1 340 75 75 VAL CA C 59.599 0.300 1 341 75 75 VAL CB C 31.168 0.300 1 342 75 75 VAL N N 111.471 0.300 1 343 76 76 ASP H H 7.811 0.020 1 344 76 76 ASP C C 176.317 0.300 1 345 76 76 ASP CA C 53.389 0.300 1 346 76 76 ASP CB C 40.318 0.300 1 347 76 76 ASP N N 120.009 0.300 1 348 77 77 ILE H H 8.578 0.020 1 349 77 77 ILE C C 176.228 0.300 1 350 77 77 ILE CA C 59.867 0.300 1 351 77 77 ILE CB C 35.508 0.300 1 352 77 77 ILE N N 122.084 0.300 1 353 78 78 HIS H H 8.627 0.020 1 354 78 78 HIS CA C 55.196 0.300 1 355 78 78 HIS CB C 31.182 0.300 1 356 78 78 HIS N N 132.568 0.300 1 357 79 79 PRO C C 177.668 0.300 1 358 79 79 PRO CA C 64.574 0.300 1 359 79 79 PRO CB C 30.983 0.300 1 360 80 80 GLU H H 8.713 0.020 1 361 80 80 GLU C C 178.062 0.300 1 362 80 80 GLU CA C 57.631 0.300 1 363 80 80 GLU CB C 30.021 0.300 1 364 80 80 GLU N N 116.649 0.300 1 365 81 81 GLU H H 8.981 0.020 1 366 81 81 GLU C C 178.567 0.300 1 367 81 81 GLU CA C 56.540 0.300 1 368 81 81 GLU CB C 29.676 0.300 1 369 81 81 GLU N N 117.702 0.300 1 370 82 82 GLY H H 8.424 0.020 1 371 82 82 GLY C C 173.369 0.300 1 372 82 82 GLY CA C 46.199 0.300 1 373 82 82 GLY N N 104.910 0.300 1 374 83 83 VAL H H 6.738 0.020 1 375 83 83 VAL CA C 56.915 0.300 1 376 83 83 VAL CB C 31.869 0.300 1 377 83 83 VAL N N 109.343 0.300 1 378 84 84 PRO C C 178.337 0.300 1 379 84 84 PRO CA C 62.099 0.300 1 380 84 84 PRO CB C 31.812 0.300 1 381 85 85 GLY H H 7.790 0.020 1 382 85 85 GLY C C 175.700 0.300 1 383 85 85 GLY CA C 48.509 0.300 1 384 85 85 GLY N N 110.129 0.300 1 385 86 86 VAL H H 7.313 0.020 1 386 86 86 VAL C C 174.901 0.300 1 387 86 86 VAL CA C 64.026 0.300 1 388 86 86 VAL CB C 31.638 0.300 1 389 86 86 VAL N N 115.231 0.300 1 390 87 87 GLU H H 6.734 0.020 1 391 87 87 GLU C C 179.198 0.300 1 392 87 87 GLU CA C 59.352 0.300 1 393 87 87 GLU CB C 29.619 0.300 1 394 87 87 GLU N N 117.657 0.300 1 395 88 88 LEU H H 7.683 0.020 1 396 88 88 LEU C C 178.029 0.300 1 397 88 88 LEU CA C 57.717 0.300 1 398 88 88 LEU CB C 41.031 0.300 1 399 88 88 LEU N N 121.897 0.300 1 400 89 89 ILE H H 8.033 0.020 1 401 89 89 ILE C C 176.718 0.300 1 402 89 89 ILE CA C 63.187 0.300 1 403 89 89 ILE N N 115.943 0.300 1 404 90 90 LEU H H 7.052 0.020 1 405 90 90 LEU C C 177.930 0.300 1 406 90 90 LEU CA C 54.716 0.300 1 407 90 90 LEU CB C 39.944 0.300 1 408 90 90 LEU N N 115.887 0.300 1 409 91 91 THR H H 7.365 0.020 1 410 91 91 THR C C 173.230 0.300 1 411 91 91 THR CA C 61.685 0.300 1 412 91 91 THR CB C 70.647 0.300 1 413 91 91 THR N N 104.913 0.300 1 414 92 92 LYS H H 7.416 0.020 1 415 92 92 LYS C C 179.841 0.300 1 416 92 92 LYS CA C 54.056 0.300 1 417 92 92 LYS CB C 33.035 0.300 1 418 92 92 LYS N N 120.456 0.300 1 419 93 93 LEU H H 7.585 0.020 1 420 93 93 LEU CA C 57.610 0.300 1 421 93 93 LEU CB C 40.917 0.300 1 422 93 93 LEU N N 121.590 0.300 1 423 94 94 HIS C C 175.432 0.300 1 424 94 94 HIS CA C 55.690 0.300 1 425 95 95 ALA H H 8.112 0.020 1 426 95 95 ALA C C 178.133 0.300 1 427 95 95 ALA CA C 52.703 0.300 1 428 95 95 ALA CB C 18.503 0.300 1 429 95 95 ALA N N 123.920 0.300 1 430 96 96 GLY H H 8.522 0.020 1 431 96 96 GLY C C 174.891 0.300 1 432 96 96 GLY CA C 45.062 0.300 1 433 96 96 GLY N N 107.145 0.300 1 434 97 97 GLY H H 8.148 0.020 1 435 97 97 GLY C C 174.577 0.300 1 436 97 97 GLY CA C 45.108 0.300 1 437 97 97 GLY N N 107.812 0.300 1 438 98 98 LYS H H 8.101 0.020 1 439 98 98 LYS C C 176.345 0.300 1 440 98 98 LYS CA C 56.143 0.300 1 441 98 98 LYS CB C 31.449 0.300 1 442 98 98 LYS N N 119.998 0.300 1 443 99 99 PHE H H 8.144 0.020 1 444 99 99 PHE C C 175.660 0.300 1 445 99 99 PHE CA C 57.346 0.300 1 446 99 99 PHE CB C 38.406 0.300 1 447 99 99 PHE N N 119.270 0.300 1 448 100 100 SER H H 8.036 0.020 1 449 100 100 SER CA C 58.060 0.300 1 450 100 100 SER CB C 63.374 0.300 1 451 100 100 SER N N 115.991 0.300 1 452 102 102 LYS C C 176.255 0.300 1 453 102 102 LYS CA C 56.394 0.300 1 454 102 102 LYS CB C 31.526 0.300 1 455 103 103 ASN H H 8.293 0.020 1 456 103 103 ASN C C 174.983 0.300 1 457 103 103 ASN CA C 53.116 0.300 1 458 103 103 ASN CB C 38.179 0.300 1 459 103 103 ASN N N 117.868 0.300 1 460 104 104 TYR H H 7.945 0.020 1 461 104 104 TYR C C 175.578 0.300 1 462 104 104 TYR CA C 57.859 0.300 1 463 104 104 TYR CB C 37.739 0.300 1 464 104 104 TYR N N 120.046 0.300 1 465 105 105 GLN H H 8.080 0.020 1 466 105 105 GLN C C 175.495 0.300 1 467 105 105 GLN CA C 55.591 0.300 1 468 105 105 GLN CB C 28.404 0.300 1 469 105 105 GLN N N 121.013 0.300 1 470 106 106 PHE H H 8.036 0.020 1 471 106 106 PHE CA C 57.568 0.300 1 472 106 106 PHE CB C 38.628 0.300 1 473 106 106 PHE N N 120.350 0.300 1 474 107 107 SER C C 174.897 0.300 1 475 107 107 SER CA C 58.027 0.300 1 476 107 107 SER CB C 63.185 0.300 1 477 108 108 GLY H H 7.944 0.020 1 478 108 108 GLY C C 174.346 0.300 1 479 108 108 GLY CA C 45.101 0.300 1 480 108 108 GLY N N 109.941 0.300 1 481 109 109 GLY H H 8.089 0.020 1 482 109 109 GLY C C 173.691 0.300 1 483 109 109 GLY CA C 44.661 0.300 1 484 109 109 GLY N N 108.173 0.300 1 485 110 110 LEU H H 8.016 0.020 1 486 110 110 LEU CA C 54.695 0.300 1 487 110 110 LEU CB C 41.108 0.300 1 488 110 110 LEU N N 120.861 0.300 1 489 111 111 HIS C C 177.569 0.300 1 490 111 111 HIS CA C 55.948 0.300 1 491 111 111 HIS CB C 29.274 0.300 1 492 112 112 GLY H H 8.475 0.020 1 493 112 112 GLY C C 174.820 0.300 1 494 112 112 GLY CA C 44.902 0.300 1 495 112 112 GLY N N 109.206 0.300 1 496 113 113 VAL H H 8.369 0.020 1 497 113 113 VAL C C 176.507 0.300 1 498 113 113 VAL CA C 62.511 0.300 1 499 113 113 VAL CB C 31.948 0.300 1 500 113 113 VAL N N 117.302 0.300 1 501 114 114 GLY H H 8.403 0.020 1 502 114 114 GLY C C 175.033 0.300 1 503 114 114 GLY CA C 44.499 0.300 1 504 114 114 GLY N N 109.620 0.300 1 505 115 115 ILE H H 8.359 0.020 1 506 115 115 ILE C C 176.299 0.300 1 507 115 115 ILE CA C 63.482 0.300 1 508 115 115 ILE CB C 35.346 0.300 1 509 115 115 ILE N N 115.558 0.300 1 510 116 116 SER H H 8.280 0.020 1 511 116 116 SER C C 176.782 0.300 1 512 116 116 SER CA C 60.609 0.300 1 513 116 116 SER N N 119.372 0.300 1 514 117 117 VAL H H 7.165 0.020 1 515 117 117 VAL C C 175.945 0.300 1 516 117 117 VAL CA C 65.629 0.300 1 517 117 117 VAL CB C 30.635 0.300 1 518 117 117 VAL N N 121.655 0.300 1 519 118 118 VAL H H 6.695 0.020 1 520 118 118 VAL C C 178.074 0.300 1 521 118 118 VAL CA C 64.641 0.300 1 522 118 118 VAL CB C 29.464 0.300 1 523 118 118 VAL N N 116.455 0.300 1 524 119 119 ASN H H 7.059 0.020 1 525 119 119 ASN C C 175.744 0.300 1 526 119 119 ASN CA C 54.729 0.300 1 527 119 119 ASN CB C 37.969 0.300 1 528 119 119 ASN N N 115.806 0.300 1 529 120 120 ALA H H 7.872 0.020 1 530 120 120 ALA C C 176.687 0.300 1 531 120 120 ALA CA C 54.178 0.300 1 532 120 120 ALA CB C 18.441 0.300 1 533 120 120 ALA N N 115.452 0.300 1 534 121 121 LEU H H 6.709 0.020 1 535 121 121 LEU C C 175.171 0.300 1 536 121 121 LEU CA C 52.644 0.300 1 537 121 121 LEU CB C 39.723 0.300 1 538 121 121 LEU N N 110.584 0.300 1 539 122 122 SER H H 7.354 0.020 1 540 122 122 SER C C 175.195 0.300 1 541 122 122 SER CA C 59.383 0.300 1 542 122 122 SER CB C 65.597 0.300 1 543 122 122 SER N N 114.448 0.300 1 544 123 123 THR H H 8.957 0.020 1 545 123 123 THR C C 176.952 0.300 1 546 123 123 THR CA C 63.925 0.300 1 547 123 123 THR CB C 68.264 0.300 1 548 123 123 THR N N 116.545 0.300 1 549 124 124 ARG H H 7.434 0.020 1 550 124 124 ARG C C 174.919 0.300 1 551 124 124 ARG CA C 55.156 0.300 1 552 124 124 ARG CB C 32.830 0.300 1 553 124 124 ARG N N 119.736 0.300 1 554 125 125 VAL H H 8.398 0.020 1 555 125 125 VAL C C 174.552 0.300 1 556 125 125 VAL CA C 61.718 0.300 1 557 125 125 VAL CB C 35.489 0.300 1 558 125 125 VAL N N 122.585 0.300 1 559 126 126 GLU H H 9.874 0.020 1 560 126 126 GLU C C 175.056 0.300 1 561 126 126 GLU CA C 55.061 0.300 1 562 126 126 GLU CB C 32.405 0.300 1 563 126 126 GLU N N 126.209 0.300 1 564 127 127 VAL H H 9.159 0.020 1 565 127 127 VAL C C 174.298 0.300 1 566 127 127 VAL CA C 60.205 0.300 1 567 127 127 VAL CB C 33.664 0.300 1 568 127 127 VAL N N 128.364 0.300 1 569 128 128 ARG H H 9.207 0.020 1 570 128 128 ARG C C 175.976 0.300 1 571 128 128 ARG CA C 53.793 0.300 1 572 128 128 ARG CB C 33.072 0.300 1 573 128 128 ARG N N 124.749 0.300 1 574 129 129 VAL H H 9.032 0.020 1 575 129 129 VAL C C 174.202 0.300 1 576 129 129 VAL CA C 60.479 0.300 1 577 129 129 VAL CB C 35.961 0.300 1 578 129 129 VAL N N 123.625 0.300 1 579 130 130 LYS H H 9.377 0.020 1 580 130 130 LYS C C 175.035 0.300 1 581 130 130 LYS CA C 54.650 0.300 1 582 130 130 LYS CB C 31.812 0.300 1 583 130 130 LYS N N 128.688 0.300 1 584 131 131 ARG H H 8.844 0.020 1 585 131 131 ARG C C 175.383 0.300 1 586 131 131 ARG CA C 56.572 0.300 1 587 131 131 ARG CB C 32.356 0.300 1 588 131 131 ARG N N 118.455 0.300 1 589 132 132 ASP H H 9.198 0.020 1 590 132 132 ASP C C 174.729 0.300 1 591 132 132 ASP CA C 55.649 0.300 1 592 132 132 ASP CB C 38.999 0.300 1 593 132 132 ASP N N 121.372 0.300 1 594 133 133 ALA H H 8.826 0.020 1 595 133 133 ALA C C 176.232 0.300 1 596 133 133 ALA CA C 53.382 0.300 1 597 133 133 ALA CB C 16.698 0.300 1 598 133 133 ALA N N 112.483 0.300 1 599 134 134 ASN H H 8.102 0.020 1 600 134 134 ASN C C 171.807 0.300 1 601 134 134 ASN CA C 51.756 0.300 1 602 134 134 ASN CB C 42.851 0.300 1 603 134 134 ASN N N 118.589 0.300 1 604 135 135 GLU H H 8.100 0.020 1 605 135 135 GLU C C 174.327 0.300 1 606 135 135 GLU CA C 54.029 0.300 1 607 135 135 GLU CB C 30.167 0.300 1 608 135 135 GLU N N 119.407 0.300 1 609 136 136 TYR H H 10.054 0.020 1 610 136 136 TYR C C 175.936 0.300 1 611 136 136 TYR CA C 55.908 0.300 1 612 136 136 TYR CB C 41.370 0.300 1 613 136 136 TYR N N 125.450 0.300 1 614 137 137 ARG H H 9.153 0.020 1 615 137 137 ARG C C 174.898 0.300 1 616 137 137 ARG CA C 54.131 0.300 1 617 137 137 ARG CB C 34.776 0.300 1 618 137 137 ARG N N 120.287 0.300 1 619 138 138 MET H H 8.878 0.020 1 620 138 138 MET C C 173.595 0.300 1 621 138 138 MET CA C 56.323 0.300 1 622 138 138 MET CB C 35.961 0.300 1 623 138 138 MET N N 123.192 0.300 1 624 139 139 THR H H 7.632 0.020 1 625 139 139 THR C C 172.188 0.300 1 626 139 139 THR CA C 59.468 0.300 1 627 139 139 THR CB C 71.598 0.300 1 628 139 139 THR N N 112.538 0.300 1 629 140 140 PHE H H 9.007 0.020 1 630 140 140 PHE C C 174.792 0.300 1 631 140 140 PHE CA C 56.413 0.300 1 632 140 140 PHE CB C 43.370 0.300 1 633 140 140 PHE N N 118.084 0.300 1 634 141 141 ALA H H 9.455 0.020 1 635 141 141 ALA C C 177.581 0.300 1 636 141 141 ALA CA C 51.548 0.300 1 637 141 141 ALA CB C 20.402 0.300 1 638 141 141 ALA N N 124.647 0.300 1 639 142 142 ASP H H 8.462 0.020 1 640 142 142 ASP C C 175.435 0.300 1 641 142 142 ASP CA C 55.481 0.300 1 642 142 142 ASP CB C 39.517 0.300 1 643 142 142 ASP N N 123.962 0.300 1 644 143 143 GLY H H 9.235 0.020 1 645 143 143 GLY C C 173.353 0.300 1 646 143 143 GLY CA C 44.950 0.300 1 647 143 143 GLY N N 105.378 0.300 1 648 144 144 PHE H H 8.152 0.020 1 649 144 144 PHE C C 176.063 0.300 1 650 144 144 PHE CA C 56.029 0.300 1 651 144 144 PHE CB C 40.184 0.300 1 652 144 144 PHE N N 119.425 0.300 1 653 145 145 LYS H H 9.251 0.020 1 654 145 145 LYS C C 175.487 0.300 1 655 145 145 LYS CA C 58.401 0.300 1 656 145 145 LYS CB C 30.989 0.300 1 657 145 145 LYS N N 123.901 0.300 1 658 146 146 ASP H H 8.902 0.020 1 659 146 146 ASP C C 174.792 0.300 1 660 146 146 ASP CA C 53.535 0.300 1 661 146 146 ASP CB C 41.740 0.300 1 662 146 146 ASP N N 127.808 0.300 1 663 147 147 SER H H 7.478 0.020 1 664 147 147 SER C C 172.358 0.300 1 665 147 147 SER CA C 57.112 0.300 1 666 147 147 SER CB C 64.263 0.300 1 667 147 147 SER N N 113.207 0.300 1 668 148 148 ASP H H 8.074 0.020 1 669 148 148 ASP C C 175.865 0.300 1 670 148 148 ASP CA C 53.780 0.300 1 671 148 148 ASP CB C 41.444 0.300 1 672 148 148 ASP N N 118.723 0.300 1 673 149 149 LEU H H 8.452 0.020 1 674 149 149 LEU C C 176.309 0.300 1 675 149 149 LEU CA C 55.784 0.300 1 676 149 149 LEU CB C 40.929 0.300 1 677 149 149 LEU N N 120.374 0.300 1 678 150 150 GLU H H 8.797 0.020 1 679 150 150 GLU C C 175.025 0.300 1 680 150 150 GLU CA C 53.972 0.300 1 681 150 150 GLU CB C 32.553 0.300 1 682 150 150 GLU N N 128.023 0.300 1 683 151 151 VAL H H 8.765 0.020 1 684 151 151 VAL C C 177.396 0.300 1 685 151 151 VAL CA C 62.346 0.300 1 686 151 151 VAL CB C 30.553 0.300 1 687 151 151 VAL N N 123.573 0.300 1 688 152 152 ILE H H 9.121 0.020 1 689 152 152 ILE C C 175.963 0.300 1 690 152 152 ILE CA C 60.385 0.300 1 691 152 152 ILE CB C 38.003 0.300 1 692 152 152 ILE N N 122.738 0.300 1 693 153 153 GLY H H 7.479 0.020 1 694 153 153 GLY C C 171.229 0.300 1 695 153 153 GLY CA C 44.919 0.300 1 696 153 153 GLY N N 108.979 0.300 1 697 154 154 THR H H 8.290 0.020 1 698 154 154 THR C C 174.581 0.300 1 699 154 154 THR CA C 60.427 0.300 1 700 154 154 THR CB C 70.487 0.300 1 701 154 154 THR N N 112.962 0.300 1 702 155 155 VAL H H 7.882 0.020 1 703 155 155 VAL C C 175.745 0.300 1 704 155 155 VAL CA C 58.952 0.300 1 705 155 155 VAL CB C 34.998 0.300 1 706 155 155 VAL N N 116.012 0.300 1 707 156 156 GLY H H 8.521 0.020 1 708 156 156 GLY C C 175.364 0.300 1 709 156 156 GLY CA C 44.872 0.300 1 710 156 156 GLY N N 107.094 0.300 1 711 157 157 LYS H H 8.551 0.020 1 712 157 157 LYS C C 177.841 0.300 1 713 157 157 LYS CA C 59.139 0.300 1 714 157 157 LYS CB C 31.590 0.300 1 715 157 157 LYS N N 121.361 0.300 1 716 158 158 ARG H H 8.454 0.020 1 717 158 158 ARG C C 175.207 0.300 1 718 158 158 ARG CA C 55.352 0.300 1 719 158 158 ARG CB C 28.256 0.300 1 720 158 158 ARG N N 114.613 0.300 1 721 159 159 ASN H H 7.561 0.020 1 722 159 159 ASN C C 172.551 0.300 1 723 159 159 ASN CA C 52.115 0.300 1 724 159 159 ASN CB C 37.221 0.300 1 725 159 159 ASN N N 120.950 0.300 1 726 160 160 THR H H 7.671 0.020 1 727 160 160 THR C C 174.736 0.300 1 728 160 160 THR CA C 59.247 0.300 1 729 160 160 THR CB C 71.820 0.300 1 730 160 160 THR N N 111.613 0.300 1 731 161 161 GLY H H 8.558 0.020 1 732 161 161 GLY C C 172.853 0.300 1 733 161 161 GLY CA C 45.012 0.300 1 734 161 161 GLY N N 107.401 0.300 1 735 162 162 THR H H 7.621 0.020 1 736 162 162 THR C C 172.419 0.300 1 737 162 162 THR CA C 62.326 0.300 1 738 162 162 THR CB C 71.154 0.300 1 739 162 162 THR N N 114.378 0.300 1 740 163 163 SER H H 9.426 0.020 1 741 163 163 SER C C 174.260 0.300 1 742 163 163 SER CA C 55.596 0.300 1 743 163 163 SER CB C 64.567 0.300 1 744 163 163 SER N N 119.701 0.300 1 745 164 164 VAL H H 9.276 0.020 1 746 164 164 VAL C C 173.124 0.300 1 747 164 164 VAL CA C 61.315 0.300 1 748 164 164 VAL CB C 33.885 0.300 1 749 164 164 VAL N N 124.679 0.300 1 750 165 165 HIS H H 9.207 0.020 1 751 165 165 HIS C C 173.386 0.300 1 752 165 165 HIS CA C 50.856 0.300 1 753 165 165 HIS CB C 31.812 0.300 1 754 165 165 HIS N N 128.816 0.300 1 755 166 166 PHE H H 9.425 0.020 1 756 166 166 PHE C C 171.617 0.300 1 757 166 166 PHE CA C 55.137 0.300 1 758 166 166 PHE CB C 42.703 0.300 1 759 166 166 PHE N N 122.367 0.300 1 760 167 167 TRP H H 8.734 0.020 1 761 167 167 TRP CA C 55.254 0.300 1 762 167 167 TRP CB C 31.145 0.300 1 763 167 167 TRP N N 124.683 0.300 1 764 168 168 PRO C C 176.664 0.300 1 765 168 168 PRO CA C 62.777 0.300 1 766 168 168 PRO CB C 31.117 0.300 1 767 169 169 ASP H H 10.073 0.020 1 768 169 169 ASP CA C 51.645 0.300 1 769 169 169 ASP CB C 41.028 0.300 1 770 169 169 ASP N N 128.349 0.300 1 771 170 170 PRO C C 178.201 0.300 1 772 170 170 PRO CA C 64.091 0.300 1 773 170 170 PRO CB C 32.002 0.300 1 774 171 171 LYS H H 8.371 0.020 1 775 171 171 LYS C C 177.714 0.300 1 776 171 171 LYS CA C 57.857 0.300 1 777 171 171 LYS CB C 30.404 0.300 1 778 171 171 LYS N N 116.691 0.300 1 779 172 172 TYR H H 7.192 0.020 1 780 172 172 TYR C C 174.432 0.300 1 781 172 172 TYR CA C 57.729 0.300 1 782 172 172 TYR CB C 37.887 0.300 1 783 172 172 TYR N N 116.076 0.300 1 784 173 173 PHE H H 7.078 0.020 1 785 173 173 PHE C C 176.253 0.300 1 786 173 173 PHE CA C 56.149 0.300 1 787 173 173 PHE CB C 43.424 0.300 1 788 173 173 PHE N N 113.523 0.300 1 789 174 174 ASP H H 8.963 0.020 1 790 174 174 ASP C C 177.545 0.300 1 791 174 174 ASP CA C 57.047 0.300 1 792 174 174 ASP CB C 39.489 0.300 1 793 174 174 ASP N N 122.571 0.300 1 794 175 175 SER H H 7.549 0.020 1 795 175 175 SER C C 173.014 0.300 1 796 175 175 SER CA C 56.011 0.300 1 797 175 175 SER CB C 64.041 0.300 1 798 175 175 SER N N 110.929 0.300 1 799 176 176 ALA H H 8.608 0.020 1 800 176 176 ALA C C 175.978 0.300 1 801 176 176 ALA CA C 51.502 0.300 1 802 176 176 ALA CB C 17.809 0.300 1 803 176 176 ALA N N 125.962 0.300 1 804 177 177 LYS H H 7.643 0.020 1 805 177 177 LYS C C 177.693 0.300 1 806 177 177 LYS CA C 55.019 0.300 1 807 177 177 LYS CB C 31.244 0.300 1 808 177 177 LYS N N 115.336 0.300 1 809 178 178 PHE H H 8.592 0.020 1 810 178 178 PHE C C 176.867 0.300 1 811 178 178 PHE CA C 59.114 0.300 1 812 178 178 PHE CB C 38.999 0.300 1 813 178 178 PHE N N 121.207 0.300 1 814 179 179 SER H H 9.488 0.020 1 815 179 179 SER C C 176.909 0.300 1 816 179 179 SER CA C 56.180 0.300 1 817 179 179 SER CB C 61.438 0.300 1 818 179 179 SER N N 115.566 0.300 1 819 180 180 VAL H H 9.473 0.020 1 820 180 180 VAL C C 177.943 0.300 1 821 180 180 VAL CA C 67.029 0.300 1 822 180 180 VAL CB C 30.665 0.300 1 823 180 180 VAL N N 135.882 0.300 1 824 181 181 SER H H 9.119 0.020 1 825 181 181 SER C C 177.968 0.300 1 826 181 181 SER CA C 61.343 0.300 1 827 181 181 SER N N 116.821 0.300 1 828 182 182 ARG H H 7.418 0.020 1 829 182 182 ARG C C 179.872 0.300 1 830 182 182 ARG CA C 58.439 0.300 1 831 182 182 ARG CB C 28.774 0.300 1 832 182 182 ARG N N 120.192 0.300 1 833 183 183 LEU H H 7.593 0.020 1 834 183 183 LEU C C 178.010 0.300 1 835 183 183 LEU CA C 57.658 0.300 1 836 183 183 LEU CB C 41.073 0.300 1 837 183 183 LEU N N 121.678 0.300 1 838 184 184 LYS H H 8.176 0.020 1 839 184 184 LYS C C 178.116 0.300 1 840 184 184 LYS CA C 60.290 0.300 1 841 184 184 LYS CB C 31.071 0.300 1 842 184 184 LYS N N 116.308 0.300 1 843 185 185 HIS H H 7.672 0.020 1 844 185 185 HIS C C 178.239 0.300 1 845 185 185 HIS CA C 59.402 0.300 1 846 185 185 HIS CB C 30.189 0.300 1 847 185 185 HIS N N 117.309 0.300 1 848 186 186 VAL H H 7.406 0.020 1 849 186 186 VAL C C 177.402 0.300 1 850 186 186 VAL CA C 64.918 0.300 1 851 186 186 VAL CB C 30.751 0.300 1 852 186 186 VAL N N 117.790 0.300 1 853 187 187 LEU H H 7.911 0.020 1 854 187 187 LEU C C 177.756 0.300 1 855 187 187 LEU CA C 57.489 0.300 1 856 187 187 LEU CB C 39.740 0.300 1 857 187 187 LEU N N 119.737 0.300 1 858 188 188 LYS H H 7.215 0.020 1 859 188 188 LYS C C 177.861 0.300 1 860 188 188 LYS CA C 59.259 0.300 1 861 188 188 LYS CB C 30.330 0.300 1 862 188 188 LYS N N 118.567 0.300 1 863 189 189 ALA H H 6.833 0.020 1 864 189 189 ALA C C 181.313 0.300 1 865 189 189 ALA CA C 54.135 0.300 1 866 189 189 ALA CB C 16.855 0.300 1 867 189 189 ALA N N 117.186 0.300 1 868 190 190 LYS H H 7.893 0.020 1 869 190 190 LYS C C 177.093 0.300 1 870 190 190 LYS CA C 56.346 0.300 1 871 190 190 LYS CB C 29.227 0.300 1 872 190 190 LYS N N 116.288 0.300 1 873 191 191 ALA H H 7.457 0.020 1 874 191 191 ALA C C 179.065 0.300 1 875 191 191 ALA CA C 54.695 0.300 1 876 191 191 ALA CB C 17.095 0.300 1 877 191 191 ALA N N 119.950 0.300 1 878 192 192 VAL H H 7.407 0.020 1 879 192 192 VAL C C 177.407 0.300 1 880 192 192 VAL CA C 64.530 0.300 1 881 192 192 VAL CB C 31.172 0.300 1 882 192 192 VAL N N 115.314 0.300 1 883 193 193 LEU H H 7.456 0.020 1 884 193 193 LEU C C 175.833 0.300 1 885 193 193 LEU CA C 56.076 0.300 1 886 193 193 LEU CB C 41.888 0.300 1 887 193 193 LEU N N 118.511 0.300 1 888 194 194 CYS H H 7.277 0.020 1 889 194 194 CYS CA C 54.875 0.300 1 890 194 194 CYS CB C 26.626 0.300 1 891 194 194 CYS N N 117.672 0.300 1 892 195 195 PRO C C 177.926 0.300 1 893 195 195 PRO CA C 63.909 0.300 1 894 195 195 PRO CB C 30.420 0.300 1 895 196 196 GLY H H 8.416 0.020 1 896 196 196 GLY C C 173.564 0.300 1 897 196 196 GLY CA C 44.676 0.300 1 898 196 196 GLY N N 113.525 0.300 1 899 197 197 LEU H H 8.310 0.020 1 900 197 197 LEU C C 176.719 0.300 1 901 197 197 LEU CA C 54.818 0.300 1 902 197 197 LEU CB C 42.926 0.300 1 903 197 197 LEU N N 124.353 0.300 1 904 198 198 SER H H 8.013 0.020 1 905 198 198 SER C C 173.254 0.300 1 906 198 198 SER CA C 57.292 0.300 1 907 198 198 SER CB C 62.189 0.300 1 908 198 198 SER N N 121.691 0.300 1 909 199 199 VAL H H 8.967 0.020 1 910 199 199 VAL C C 174.390 0.300 1 911 199 199 VAL CA C 60.650 0.300 1 912 199 199 VAL CB C 32.923 0.300 1 913 199 199 VAL N N 127.970 0.300 1 914 200 200 VAL H H 8.952 0.020 1 915 200 200 VAL C C 174.196 0.300 1 916 200 200 VAL CA C 60.027 0.300 1 917 200 200 VAL CB C 34.687 0.300 1 918 200 200 VAL N N 126.819 0.300 1 919 201 201 PHE H H 9.165 0.020 1 920 201 201 PHE C C 172.717 0.300 1 921 201 201 PHE CA C 54.762 0.300 1 922 201 201 PHE CB C 42.333 0.300 1 923 201 201 PHE N N 126.319 0.300 1 924 202 202 GLU H H 8.324 0.020 1 925 202 202 GLU C C 172.209 0.300 1 926 202 202 GLU CA C 53.334 0.300 1 927 202 202 GLU CB C 32.695 0.300 1 928 202 202 GLU N N 127.054 0.300 1 929 203 203 ASP H H 8.191 0.020 1 930 203 203 ASP C C 178.010 0.300 1 931 203 203 ASP CA C 51.186 0.300 1 932 203 203 ASP CB C 41.666 0.300 1 933 203 203 ASP N N 121.891 0.300 1 934 204 204 LYS H H 9.146 0.020 1 935 204 204 LYS C C 178.645 0.300 1 936 204 204 LYS CA C 56.197 0.300 1 937 204 204 LYS CB C 31.071 0.300 1 938 204 204 LYS N N 122.406 0.300 1 939 205 205 ASN H H 9.220 0.020 1 940 205 205 ASN C C 176.592 0.300 1 941 205 205 ASN CA C 56.165 0.300 1 942 205 205 ASN CB C 38.628 0.300 1 943 205 205 ASN N N 115.507 0.300 1 944 206 206 THR H H 6.857 0.020 1 945 206 206 THR C C 176.295 0.300 1 946 206 206 THR CA C 60.693 0.300 1 947 206 206 THR CB C 70.635 0.300 1 948 206 206 THR N N 103.982 0.300 1 949 207 207 GLY H H 8.403 0.020 1 950 207 207 GLY C C 173.598 0.300 1 951 207 207 GLY CA C 44.723 0.300 1 952 207 207 GLY N N 111.539 0.300 1 953 208 208 GLU H H 7.776 0.020 1 954 208 208 GLU C C 174.411 0.300 1 955 208 208 GLU CA C 56.772 0.300 1 956 208 208 GLU CB C 29.738 0.300 1 957 208 208 GLU N N 122.567 0.300 1 958 209 209 ARG H H 8.144 0.020 1 959 209 209 ARG C C 174.813 0.300 1 960 209 209 ARG CA C 54.797 0.300 1 961 209 209 ARG CB C 31.442 0.300 1 962 209 209 ARG N N 126.342 0.300 1 963 210 210 VAL H H 9.252 0.020 1 964 210 210 VAL C C 171.638 0.300 1 965 210 210 VAL CA C 59.871 0.300 1 966 210 210 VAL CB C 34.035 0.300 1 967 210 210 VAL N N 127.208 0.300 1 968 211 211 GLU H H 7.736 0.020 1 969 211 211 GLU C C 175.004 0.300 1 970 211 211 GLU CA C 53.133 0.300 1 971 211 211 GLU CB C 32.108 0.300 1 972 211 211 GLU N N 123.475 0.300 1 973 212 212 TRP H H 9.582 0.020 1 974 212 212 TRP C C 174.136 0.300 1 975 212 212 TRP CA C 57.844 0.300 1 976 212 212 TRP CB C 31.145 0.300 1 977 212 212 TRP N N 124.721 0.300 1 978 213 213 HIS H H 7.923 0.020 1 979 213 213 HIS C C 172.866 0.300 1 980 213 213 HIS CA C 55.397 0.300 1 981 213 213 HIS CB C 30.473 0.300 1 982 213 213 HIS N N 118.909 0.300 1 983 214 214 PHE H H 9.959 0.020 1 984 214 214 PHE C C 175.004 0.300 1 985 214 214 PHE CA C 56.811 0.300 1 986 214 214 PHE CB C 39.517 0.300 1 987 214 214 PHE N N 127.942 0.300 1 988 215 215 GLU H H 8.508 0.020 1 989 215 215 GLU C C 176.041 0.300 1 990 215 215 GLU CA C 55.968 0.300 1 991 215 215 GLU CB C 30.034 0.300 1 992 215 215 GLU N N 121.380 0.300 1 993 216 216 ASP H H 8.493 0.020 1 994 216 216 ASP C C 176.677 0.300 1 995 216 216 ASP CA C 53.792 0.300 1 996 216 216 ASP CB C 40.777 0.300 1 997 216 216 ASP N N 120.502 0.300 1 998 217 217 GLY H H 8.367 0.020 1 999 217 217 GLY C C 174.178 0.300 1 1000 217 217 GLY CA C 45.162 0.300 1 1001 217 217 GLY N N 108.889 0.300 1 1002 218 218 LEU H H 8.039 0.020 1 1003 218 218 LEU C C 177.227 0.300 1 1004 218 218 LEU CA C 54.653 0.300 1 1005 218 218 LEU CB C 41.221 0.300 1 1006 218 218 LEU N N 120.893 0.300 1 1007 219 219 GLU H H 8.393 0.020 1 1008 219 219 GLU C C 176.232 0.300 1 1009 219 219 GLU CA C 56.340 0.300 1 1010 219 219 GLU CB C 29.054 0.300 1 1011 219 219 GLU N N 120.490 0.300 1 1012 220 220 HIS H H 8.224 0.020 1 1013 220 220 HIS C C 174.115 0.300 1 1014 220 220 HIS CA C 55.505 0.300 1 1015 220 220 HIS CB C 29.664 0.300 1 1016 220 220 HIS N N 119.628 0.300 1 1017 221 221 HIS H H 8.047 0.020 1 1018 221 221 HIS CA C 56.998 0.300 1 1019 221 221 HIS CB C 29.886 0.300 1 1020 221 221 HIS N N 125.210 0.300 1 stop_ save_