data_26608 ####################### # 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 ; _BMRB_accession_number 26608 _BMRB_flat_file_name bmr26608.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" 607 "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 26609 'active domains of the type II topoisomerases (with a bis-pyridylurea inhibitor)' 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 . loop_ _Keyword NMR antibacterial 'drug discovery' 'drug resistance' 'structure-based drug design' stop_ 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 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_ #################### # 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]' '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 8.350 0.020 1 2 4 4 TYR C C 174.969 0.300 1 3 4 4 TYR CA C 57.256 0.300 1 4 4 4 TYR CB C 38.258 0.300 1 5 4 4 TYR N N 123.129 0.300 1 6 5 5 ASN H H 8.300 0.020 1 7 5 5 ASN C C 175.087 0.300 1 8 5 5 ASN CA C 52.218 0.300 1 9 5 5 ASN CB C 38.188 0.300 1 10 5 5 ASN N N 121.958 0.300 1 11 6 6 ALA H H 8.294 0.020 1 12 6 6 ALA C C 177.543 0.300 1 13 6 6 ALA CA C 52.619 0.300 1 14 6 6 ALA CB C 18.106 0.300 1 15 6 6 ALA N N 124.934 0.300 1 16 7 7 ASP H H 8.146 0.020 1 17 7 7 ASP C C 175.934 0.300 1 18 7 7 ASP CA C 54.136 0.300 1 19 7 7 ASP CB C 40.332 0.300 1 20 7 7 ASP N N 117.778 0.300 1 21 8 8 ALA H H 7.881 0.020 1 22 8 8 ALA C C 177.503 0.300 1 23 8 8 ALA CA C 51.989 0.300 1 24 8 8 ALA CB C 18.180 0.300 1 25 8 8 ALA N N 123.089 0.300 1 26 9 9 ILE H H 7.959 0.020 1 27 9 9 ILE C C 176.305 0.300 1 28 9 9 ILE CA C 60.748 0.300 1 29 9 9 ILE CB C 37.591 0.300 1 30 9 9 ILE N N 119.541 0.300 1 31 10 10 GLU H H 8.408 0.020 1 32 10 10 GLU C C 176.265 0.300 1 33 10 10 GLU CA C 56.082 0.300 1 34 10 10 GLU CB C 29.441 0.300 1 35 10 10 GLU N N 124.814 0.300 1 36 11 11 VAL H H 8.224 0.020 1 37 11 11 VAL C C 176.200 0.300 1 38 11 11 VAL CA C 61.950 0.300 1 39 11 11 VAL CB C 31.516 0.300 1 40 11 11 VAL N N 122.264 0.300 1 41 12 12 LEU H H 8.400 0.020 1 42 12 12 LEU C C 176.931 0.300 1 43 12 12 LEU CA C 54.307 0.300 1 44 12 12 LEU CB C 41.518 0.300 1 45 12 12 LEU N N 125.634 0.300 1 46 13 13 SER H H 8.612 0.020 1 47 13 13 SER C C 175.004 0.300 1 48 13 13 SER CA C 57.284 0.300 1 49 13 13 SER CB C 64.189 0.300 1 50 13 13 SER N N 116.247 0.300 1 51 14 14 GLY H H 8.484 0.020 1 52 14 14 GLY C C 174.397 0.300 1 53 14 14 GLY CA C 45.835 0.300 1 54 14 14 GLY N N 110.513 0.300 1 55 15 15 LEU H H 8.350 0.020 1 56 15 15 LEU C C 178.180 0.300 1 57 15 15 LEU CA C 53.592 0.300 1 58 15 15 LEU CB C 41.149 0.300 1 59 15 15 LEU N N 118.001 0.300 1 60 16 16 ASP H H 8.228 0.020 1 61 16 16 ASP CA C 58.401 0.300 1 62 16 16 ASP CB C 39.947 0.300 1 63 16 16 ASP N N 121.791 0.300 1 64 17 17 PRO C C 178.066 0.300 1 65 18 18 VAL H H 6.698 0.020 1 66 18 18 VAL C C 175.904 0.300 1 67 18 18 VAL CA C 63.283 0.300 1 68 18 18 VAL N N 114.004 0.300 1 69 19 19 ARG H H 6.715 0.020 1 70 19 19 ARG C C 178.349 0.300 1 71 19 19 ARG CA C 56.052 0.300 1 72 19 19 ARG N N 112.767 0.300 1 73 20 20 LYS H H 7.787 0.020 1 74 20 20 LYS C C 177.777 0.300 1 75 20 20 LYS CA C 56.941 0.300 1 76 20 20 LYS CB C 32.242 0.300 1 77 20 20 LYS N N 113.896 0.300 1 78 21 21 ARG H H 7.141 0.020 1 79 21 21 ARG CA C 52.933 0.300 1 80 21 21 ARG CB C 29.664 0.300 1 81 21 21 ARG N N 116.752 0.300 1 82 22 22 PRO CA C 65.462 0.300 1 83 23 23 GLY H H 8.617 0.020 1 84 23 23 GLY C C 175.401 0.300 1 85 23 23 GLY CA C 45.348 0.300 1 86 23 23 GLY N N 103.267 0.300 1 87 24 24 MET H H 7.859 0.020 1 88 24 24 MET C C 175.691 0.300 1 89 24 24 MET CA C 55.395 0.300 1 90 24 24 MET CB C 31.071 0.300 1 91 24 24 MET N N 116.925 0.300 1 92 25 25 TYR H H 7.842 0.020 1 93 25 25 TYR C C 173.568 0.300 1 94 25 25 TYR CA C 58.715 0.300 1 95 25 25 TYR N N 115.746 0.300 1 96 26 26 THR H H 7.983 0.020 1 97 26 26 THR C C 171.828 0.300 1 98 26 26 THR CA C 58.916 0.300 1 99 26 26 THR CB C 69.301 0.300 1 100 26 26 THR N N 112.765 0.300 1 101 27 27 ASP H H 6.949 0.020 1 102 27 27 ASP C C 175.936 0.300 1 103 27 27 ASP CA C 51.932 0.300 1 104 27 27 ASP CB C 41.073 0.300 1 105 27 27 ASP N N 120.264 0.300 1 106 28 28 THR H H 8.171 0.020 1 107 28 28 THR C C 175.401 0.300 1 108 28 28 THR CA C 61.721 0.300 1 109 28 28 THR CB C 67.227 0.300 1 110 28 28 THR N N 112.689 0.300 1 111 29 29 THR H H 8.816 0.020 1 112 29 29 THR C C 175.385 0.300 1 113 29 29 THR CA C 65.871 0.300 1 114 29 29 THR CB C 68.783 0.300 1 115 29 29 THR N N 117.444 0.300 1 116 30 30 ARG H H 7.517 0.020 1 117 30 30 ARG C C 175.892 0.300 1 118 30 30 ARG CA C 53.735 0.300 1 119 30 30 ARG CB C 29.441 0.300 1 120 30 30 ARG N N 114.385 0.300 1 121 31 31 PRO C C 175.936 0.300 1 122 31 31 PRO CA C 63.802 0.300 1 123 31 31 PRO CB C 28.689 0.300 1 124 32 32 ASN H H 6.863 0.020 1 125 32 32 ASN C C 176.521 0.300 1 126 32 32 ASN CA C 59.107 0.300 1 127 32 32 ASN CB C 37.443 0.300 1 128 32 32 ASN N N 118.838 0.300 1 129 33 33 HIS H H 8.955 0.020 1 130 33 33 HIS C C 177.259 0.300 1 131 33 33 HIS CA C 60.778 0.300 1 132 33 33 HIS CB C 29.145 0.300 1 133 33 33 HIS N N 121.612 0.300 1 134 34 34 LEU H H 7.745 0.020 1 135 34 34 LEU C C 179.035 0.300 1 136 34 34 LEU CA C 57.574 0.300 1 137 34 34 LEU CB C 40.184 0.300 1 138 34 34 LEU N N 118.455 0.300 1 139 35 35 ALA H H 7.533 0.020 1 140 35 35 ALA C C 178.967 0.300 1 141 35 35 ALA CA C 54.880 0.300 1 142 35 35 ALA CB C 18.254 0.300 1 143 35 35 ALA N N 115.769 0.300 1 144 36 36 GLN H H 8.164 0.020 1 145 36 36 GLN C C 176.973 0.300 1 146 36 36 GLN CA C 59.059 0.300 1 147 36 36 GLN CB C 27.044 0.300 1 148 36 36 GLN N N 117.044 0.300 1 149 37 37 GLU H H 7.683 0.020 1 150 37 37 GLU C C 179.478 0.300 1 151 37 37 GLU CA C 58.630 0.300 1 152 37 37 GLU CB C 28.182 0.300 1 153 37 37 GLU N N 117.162 0.300 1 154 38 38 VAL H H 7.280 0.020 1 155 38 38 VAL C C 178.455 0.300 1 156 38 38 VAL CA C 65.985 0.300 1 157 38 38 VAL CB C 31.083 0.300 1 158 38 38 VAL N N 118.293 0.300 1 159 39 39 ILE H H 8.913 0.020 1 160 39 39 ILE C C 177.756 0.300 1 161 39 39 ILE CA C 65.728 0.300 1 162 39 39 ILE CB C 37.517 0.300 1 163 39 39 ILE N N 121.108 0.300 1 164 40 40 ASP H H 8.962 0.020 1 165 40 40 ASP C C 178.619 0.300 1 166 40 40 ASP CA C 57.513 0.300 1 167 40 40 ASP CB C 38.702 0.300 1 168 40 40 ASP N N 119.849 0.300 1 169 41 41 ASN H H 7.319 0.020 1 170 41 41 ASN C C 177.618 0.300 1 171 41 41 ASN CA C 56.855 0.300 1 172 41 41 ASN CB C 38.406 0.300 1 173 41 41 ASN N N 118.307 0.300 1 174 42 42 SER H H 7.732 0.020 1 175 42 42 SER C C 176.465 0.300 1 176 42 42 SER CA C 63.123 0.300 1 177 42 42 SER N N 117.399 0.300 1 178 43 43 VAL H H 8.974 0.020 1 179 43 43 VAL C C 177.896 0.300 1 180 43 43 VAL CA C 65.814 0.300 1 181 43 43 VAL CB C 29.699 0.300 1 182 43 43 VAL N N 121.640 0.300 1 183 44 44 ASP H H 8.356 0.020 1 184 44 44 ASP C C 179.746 0.300 1 185 44 44 ASP CA C 57.914 0.300 1 186 44 44 ASP CB C 39.147 0.300 1 187 44 44 ASP N N 122.433 0.300 1 188 45 45 GLU H H 7.298 0.020 1 189 45 45 GLU C C 179.005 0.300 1 190 45 45 GLU CA C 57.932 0.300 1 191 45 45 GLU CB C 29.699 0.300 1 192 45 45 GLU N N 118.119 0.300 1 193 46 46 ALA H H 7.675 0.020 1 194 46 46 ALA C C 181.652 0.300 1 195 46 46 ALA CA C 54.279 0.300 1 196 46 46 ALA CB C 19.513 0.300 1 197 46 46 ALA N N 124.119 0.300 1 198 47 47 LEU H H 9.207 0.020 1 199 47 47 LEU C C 178.709 0.300 1 200 47 47 LEU CA C 57.370 0.300 1 201 47 47 LEU CB C 40.481 0.300 1 202 47 47 LEU N N 123.503 0.300 1 203 48 48 ALA H H 7.376 0.020 1 204 48 48 ALA C C 176.952 0.300 1 205 48 48 ALA CA C 51.788 0.300 1 206 48 48 ALA CB C 18.624 0.300 1 207 48 48 ALA N N 117.593 0.300 1 208 49 49 GLY H H 7.691 0.020 1 209 49 49 GLY C C 174.321 0.300 1 210 49 49 GLY CA C 44.432 0.300 1 211 49 49 GLY N N 104.398 0.300 1 212 50 50 HIS H H 7.743 0.020 1 213 50 50 HIS C C 174.877 0.300 1 214 50 50 HIS CA C 56.569 0.300 1 215 50 50 HIS CB C 31.886 0.300 1 216 50 50 HIS N N 116.456 0.300 1 217 51 51 ALA H H 6.954 0.020 1 218 51 51 ALA C C 175.598 0.300 1 219 51 51 ALA CA C 50.729 0.300 1 220 51 51 ALA CB C 19.661 0.300 1 221 51 51 ALA N N 118.634 0.300 1 222 52 52 LYS H H 10.033 0.020 1 223 52 52 LYS C C 176.914 0.300 1 224 52 52 LYS CA C 55.762 0.300 1 225 52 52 LYS CB C 30.849 0.300 1 226 52 52 LYS N N 121.760 0.300 1 227 53 53 SER H H 9.421 0.020 1 228 53 53 SER C C 172.837 0.300 1 229 53 53 SER CA C 56.826 0.300 1 230 53 53 SER CB C 64.782 0.300 1 231 53 53 SER N N 120.357 0.300 1 232 54 54 VAL H H 8.675 0.020 1 233 54 54 VAL C C 174.072 0.300 1 234 54 54 VAL CA C 60.519 0.300 1 235 54 54 VAL CB C 34.850 0.300 1 236 54 54 VAL N N 123.129 0.300 1 237 55 55 GLN H H 9.463 0.020 1 238 55 55 GLN C C 173.889 0.300 1 239 55 55 GLN CA C 53.105 0.300 1 240 55 55 GLN CB C 31.219 0.300 1 241 55 55 GLN N N 125.758 0.300 1 242 56 56 VAL H H 9.358 0.020 1 243 56 56 VAL C C 173.204 0.300 1 244 56 56 VAL CA C 60.605 0.300 1 245 56 56 VAL CB C 32.553 0.300 1 246 56 56 VAL N N 124.709 0.300 1 247 57 57 ILE H H 9.408 0.020 1 248 57 57 ILE C C 174.495 0.300 1 249 57 57 ILE CA C 58.801 0.300 1 250 57 57 ILE CB C 39.888 0.300 1 251 57 57 ILE N N 126.525 0.300 1 252 58 58 LEU H H 8.684 0.020 1 253 58 58 LEU C C 174.726 0.300 1 254 58 58 LEU CA C 52.981 0.300 1 255 58 58 LEU CB C 42.703 0.300 1 256 58 58 LEU N N 128.573 0.300 1 257 59 59 HIS H H 8.425 0.020 1 258 59 59 HIS C C 177.777 0.300 1 259 59 59 HIS CA C 57.313 0.300 1 260 59 59 HIS CB C 32.998 0.300 1 261 59 59 HIS N N 125.075 0.300 1 262 60 60 GLN H H 9.294 0.020 1 263 60 60 GLN C C 175.637 0.300 1 264 60 60 GLN CA C 57.456 0.300 1 265 60 60 GLN CB C 27.589 0.300 1 266 60 60 GLN N N 118.789 0.300 1 267 61 61 ASP H H 7.926 0.020 1 268 61 61 ASP C C 176.719 0.300 1 269 61 61 ASP CA C 52.017 0.300 1 270 61 61 ASP CB C 38.628 0.300 1 271 61 61 ASP N N 116.781 0.300 1 272 62 62 ASN H H 8.145 0.020 1 273 62 62 ASN C C 172.494 0.300 1 274 62 62 ASN CA C 55.371 0.300 1 275 62 62 ASN CB C 37.072 0.300 1 276 62 62 ASN N N 111.835 0.300 1 277 63 63 SER H H 7.552 0.020 1 278 63 63 SER C C 171.193 0.300 1 279 63 63 SER CA C 56.855 0.300 1 280 63 63 SER CB C 62.781 0.300 1 281 63 63 SER N N 112.003 0.300 1 282 64 64 LEU H H 7.573 0.020 1 283 64 64 LEU C C 173.457 0.300 1 284 64 64 LEU CA C 52.179 0.300 1 285 64 64 LEU CB C 45.000 0.300 1 286 64 64 LEU N N 119.442 0.300 1 287 65 65 GLU H H 8.998 0.020 1 288 65 65 GLU C C 173.457 0.300 1 289 65 65 GLU CA C 53.120 0.300 1 290 65 65 GLU CB C 29.886 0.300 1 291 65 65 GLU N N 128.956 0.300 1 292 66 66 VAL H H 9.030 0.020 1 293 66 66 VAL CA C 60.776 0.300 1 294 66 66 VAL CB C 32.923 0.300 1 295 66 66 VAL N N 126.301 0.300 1 296 67 67 ILE H H 9.745 0.020 1 297 67 67 ILE C C 175.362 0.300 1 298 67 67 ILE CA C 60.083 0.300 1 299 67 67 ILE CB C 41.444 0.300 1 300 67 67 ILE N N 129.322 0.300 1 301 68 68 ASP H H 9.454 0.020 1 302 68 68 ASP C C 174.740 0.300 1 303 68 68 ASP CA C 52.447 0.300 1 304 68 68 ASP CB C 45.445 0.300 1 305 68 68 ASP N N 124.808 0.300 1 306 69 69 ASP H H 8.331 0.020 1 307 69 69 ASP C C 177.239 0.300 1 308 69 69 ASP CA C 52.046 0.300 1 309 69 69 ASP CB C 38.777 0.300 1 310 69 69 ASP N N 120.469 0.300 1 311 70 70 GLY H H 9.327 0.020 1 312 70 70 GLY C C 173.712 0.300 1 313 70 70 GLY CA C 43.802 0.300 1 314 70 70 GLY N N 105.416 0.300 1 315 71 71 ARG H H 8.791 0.020 1 316 71 71 ARG C C 177.704 0.300 1 317 71 71 ARG CA C 57.914 0.300 1 318 71 71 ARG CB C 30.404 0.300 1 319 71 71 ARG N N 116.812 0.300 1 320 72 72 GLY H H 8.124 0.020 1 321 72 72 GLY C C 174.351 0.300 1 322 72 72 GLY CA C 42.944 0.300 1 323 72 72 GLY N N 104.436 0.300 1 324 73 73 MET H H 7.019 0.020 1 325 73 73 MET CA C 55.366 0.300 1 326 73 73 MET CB C 32.627 0.300 1 327 73 73 MET N N 126.648 0.300 1 328 74 74 PRO C C 176.867 0.300 1 329 74 74 PRO CA C 63.017 0.300 1 330 74 74 PRO CB C 31.348 0.300 1 331 75 75 VAL H H 7.856 0.020 1 332 75 75 VAL C C 174.986 0.300 1 333 75 75 VAL CA C 59.946 0.300 1 334 75 75 VAL CB C 30.849 0.300 1 335 75 75 VAL N N 112.510 0.300 1 336 76 76 ASP H H 7.923 0.020 1 337 76 76 ASP C C 176.317 0.300 1 338 76 76 ASP CA C 53.186 0.300 1 339 76 76 ASP CB C 40.334 0.300 1 340 76 76 ASP N N 119.668 0.300 1 341 77 77 ILE H H 8.663 0.020 1 342 77 77 ILE CA C 59.631 0.300 1 343 77 77 ILE CB C 35.368 0.300 1 344 77 77 ILE N N 122.583 0.300 1 345 78 78 HIS H H 8.705 0.020 1 346 78 78 HIS CA C 55.196 0.300 1 347 78 78 HIS N N 133.013 0.300 1 348 79 79 PRO C C 177.735 0.300 1 349 79 79 PRO CA C 64.581 0.300 1 350 79 79 PRO CB C 31.814 0.300 1 351 80 80 GLU H H 8.761 0.020 1 352 80 80 GLU C C 178.095 0.300 1 353 80 80 GLU CA C 57.456 0.300 1 354 80 80 GLU CB C 30.308 0.300 1 355 80 80 GLU N N 116.746 0.300 1 356 81 81 GLU H H 9.069 0.020 1 357 81 81 GLU C C 178.603 0.300 1 358 81 81 GLU CA C 56.540 0.300 1 359 81 81 GLU CB C 29.676 0.300 1 360 81 81 GLU N N 117.844 0.300 1 361 82 82 GLY H H 8.434 0.020 1 362 82 82 GLY C C 173.457 0.300 1 363 82 82 GLY CA C 46.092 0.300 1 364 82 82 GLY N N 104.830 0.300 1 365 83 83 VAL H H 6.754 0.020 1 366 83 83 VAL CA C 56.798 0.300 1 367 83 83 VAL CB C 31.522 0.300 1 368 83 83 VAL N N 109.375 0.300 1 369 84 84 PRO C C 178.603 0.300 1 370 84 84 PRO CA C 62.099 0.300 1 371 84 84 PRO CB C 31.812 0.300 1 372 85 85 GLY H H 8.025 0.020 1 373 85 85 GLY C C 176.344 0.300 1 374 85 85 GLY CA C 48.674 0.300 1 375 85 85 GLY N N 110.222 0.300 1 376 86 86 VAL H H 7.863 0.020 1 377 86 86 VAL C C 174.910 0.300 1 378 86 86 VAL CA C 64.240 0.300 1 379 86 86 VAL CB C 31.018 0.300 1 380 86 86 VAL N N 116.512 0.300 1 381 87 87 GLU H H 6.942 0.020 1 382 87 87 GLU C C 179.323 0.300 1 383 87 87 GLU CA C 59.407 0.300 1 384 87 87 GLU CB C 27.292 0.300 1 385 87 87 GLU N N 119.113 0.300 1 386 88 88 LEU H H 7.547 0.020 1 387 88 88 LEU C C 178.307 0.300 1 388 88 88 LEU CA C 57.570 0.300 1 389 88 88 LEU CB C 40.644 0.300 1 390 88 88 LEU N N 121.571 0.300 1 391 89 89 ILE H H 8.018 0.020 1 392 89 89 ILE C C 176.816 0.300 1 393 89 89 ILE CA C 64.097 0.300 1 394 89 89 ILE CB C 37.147 0.300 1 395 89 89 ILE N N 117.417 0.300 1 396 90 90 LEU H H 7.133 0.020 1 397 90 90 LEU C C 177.862 0.300 1 398 90 90 LEU CA C 54.851 0.300 1 399 90 90 LEU CB C 40.179 0.300 1 400 90 90 LEU N N 115.198 0.300 1 401 91 91 THR H H 7.412 0.020 1 402 91 91 THR C C 173.162 0.300 1 403 91 91 THR CA C 61.435 0.300 1 404 91 91 THR N N 104.968 0.300 1 405 92 92 LYS H H 7.398 0.020 1 406 92 92 LYS CA C 53.935 0.300 1 407 92 92 LYS CB C 33.114 0.300 1 408 92 92 LYS N N 120.432 0.300 1 409 93 93 LEU C C 174.221 0.300 1 410 93 93 LEU CA C 54.470 0.300 1 411 94 94 HIS H H 8.317 0.020 1 412 94 94 HIS C C 175.279 0.300 1 413 94 94 HIS CA C 55.710 0.300 1 414 94 94 HIS CB C 29.738 0.300 1 415 94 94 HIS N N 120.508 0.300 1 416 95 95 ALA H H 8.221 0.020 1 417 95 95 ALA C C 177.975 0.300 1 418 95 95 ALA CA C 52.361 0.300 1 419 95 95 ALA CB C 18.624 0.300 1 420 95 95 ALA N N 124.335 0.300 1 421 96 96 GLY H H 8.441 0.020 1 422 96 96 GLY C C 174.792 0.300 1 423 96 96 GLY CA C 45.062 0.300 1 424 96 96 GLY N N 107.516 0.300 1 425 97 97 GLY H H 8.197 0.020 1 426 97 97 GLY C C 174.537 0.300 1 427 97 97 GLY CA C 44.947 0.300 1 428 97 97 GLY N N 108.115 0.300 1 429 98 98 LYS H H 8.083 0.020 1 430 98 98 LYS C C 176.422 0.300 1 431 98 98 LYS CA C 56.139 0.300 1 432 98 98 LYS CB C 31.664 0.300 1 433 98 98 LYS N N 120.316 0.300 1 434 99 99 PHE H H 8.148 0.020 1 435 99 99 PHE C C 175.660 0.300 1 436 99 99 PHE CA C 57.256 0.300 1 437 99 99 PHE CB C 38.406 0.300 1 438 99 99 PHE N N 119.202 0.300 1 439 100 100 SER H H 7.969 0.020 1 440 100 100 SER C C 174.095 0.300 1 441 100 100 SER CA C 57.857 0.300 1 442 100 100 SER CB C 63.374 0.300 1 443 100 100 SER N N 115.909 0.300 1 444 101 101 ASN C C 175.364 0.300 1 445 101 101 ASN CA C 52.933 0.300 1 446 101 101 ASN CB C 38.063 0.300 1 447 102 102 LYS H H 8.233 0.020 1 448 102 102 LYS C C 176.089 0.300 1 449 102 102 LYS CA C 56.340 0.300 1 450 102 102 LYS CB C 31.460 0.300 1 451 102 102 LYS N N 120.525 0.300 1 452 103 103 ASN H H 8.271 0.020 1 453 103 103 ASN C C 174.983 0.300 1 454 103 103 ASN CA C 52.905 0.300 1 455 103 103 ASN CB C 37.962 0.300 1 456 103 103 ASN N N 117.725 0.300 1 457 104 104 TYR H H 7.925 0.020 1 458 104 104 TYR C C 175.500 0.300 1 459 104 104 TYR CA C 57.828 0.300 1 460 104 104 TYR CB C 37.739 0.300 1 461 104 104 TYR N N 120.106 0.300 1 462 105 105 GLN H H 8.042 0.020 1 463 105 105 GLN CA C 55.510 0.300 1 464 105 105 GLN CB C 28.404 0.300 1 465 105 105 GLN N N 120.946 0.300 1 466 106 106 PHE H H 8.027 0.020 1 467 106 106 PHE C C 174.153 0.300 1 468 106 106 PHE CA C 57.401 0.300 1 469 106 106 PHE CB C 38.628 0.300 1 470 106 106 PHE N N 120.317 0.300 1 471 107 107 SER C C 174.792 0.300 1 472 107 107 SER CA C 58.027 0.300 1 473 107 107 SER CB C 63.185 0.300 1 474 108 108 GLY H H 7.894 0.020 1 475 108 108 GLY C C 174.321 0.300 1 476 108 108 GLY CA C 44.947 0.300 1 477 108 108 GLY N N 109.971 0.300 1 478 109 109 GLY H H 8.124 0.020 1 479 109 109 GLY C C 173.751 0.300 1 480 109 109 GLY CA C 44.661 0.300 1 481 109 109 GLY N N 108.203 0.300 1 482 110 110 LEU H H 7.993 0.020 1 483 110 110 LEU CA C 54.565 0.300 1 484 110 110 LEU CB C 41.221 0.300 1 485 110 110 LEU N N 121.031 0.300 1 486 111 111 HIS C C 177.608 0.300 1 487 111 111 HIS CA C 56.100 0.300 1 488 111 111 HIS CB C 31.189 0.300 1 489 112 112 GLY H H 8.481 0.020 1 490 112 112 GLY C C 174.792 0.300 1 491 112 112 GLY CA C 44.718 0.300 1 492 112 112 GLY N N 109.321 0.300 1 493 113 113 VAL H H 8.343 0.020 1 494 113 113 VAL C C 176.507 0.300 1 495 113 113 VAL CA C 62.584 0.300 1 496 113 113 VAL N N 117.309 0.300 1 497 114 114 GLY H H 8.411 0.020 1 498 114 114 GLY C C 174.851 0.300 1 499 114 114 GLY CA C 44.375 0.300 1 500 114 114 GLY N N 109.794 0.300 1 501 115 115 ILE H H 8.138 0.020 1 502 115 115 ILE C C 178.898 0.300 1 503 115 115 ILE CA C 63.267 0.300 1 504 115 115 ILE CB C 36.881 0.300 1 505 115 115 ILE N N 115.347 0.300 1 506 116 116 SER H H 8.378 0.020 1 507 116 116 SER C C 176.813 0.300 1 508 116 116 SER CA C 60.385 0.300 1 509 116 116 SER CB C 61.216 0.300 1 510 116 116 SER N N 119.141 0.300 1 511 117 117 VAL H H 7.106 0.020 1 512 117 117 VAL C C 175.969 0.300 1 513 117 117 VAL CA C 65.630 0.300 1 514 117 117 VAL CB C 30.949 0.300 1 515 117 117 VAL N N 121.721 0.300 1 516 118 118 VAL H H 6.688 0.020 1 517 118 118 VAL C C 178.102 0.300 1 518 118 118 VAL CA C 64.597 0.300 1 519 118 118 VAL CB C 29.812 0.300 1 520 118 118 VAL N N 116.258 0.300 1 521 119 119 ASN H H 7.096 0.020 1 522 119 119 ASN C C 175.724 0.300 1 523 119 119 ASN CA C 54.849 0.300 1 524 119 119 ASN CB C 38.238 0.300 1 525 119 119 ASN N N 116.082 0.300 1 526 120 120 ALA H H 7.874 0.020 1 527 120 120 ALA C C 176.656 0.300 1 528 120 120 ALA CA C 54.193 0.300 1 529 120 120 ALA CB C 18.209 0.300 1 530 120 120 ALA N N 115.477 0.300 1 531 121 121 LEU H H 6.711 0.020 1 532 121 121 LEU C C 175.131 0.300 1 533 121 121 LEU CA C 52.580 0.300 1 534 121 121 LEU CB C 39.635 0.300 1 535 121 121 LEU N N 110.780 0.300 1 536 122 122 SER H H 7.361 0.020 1 537 122 122 SER C C 175.264 0.300 1 538 122 122 SER CA C 59.202 0.300 1 539 122 122 SER CB C 65.597 0.300 1 540 122 122 SER N N 114.509 0.300 1 541 123 123 THR H H 8.938 0.020 1 542 123 123 THR C C 176.952 0.300 1 543 123 123 THR CA C 63.839 0.300 1 544 123 123 THR CB C 68.264 0.300 1 545 123 123 THR N N 116.707 0.300 1 546 124 124 ARG H H 7.457 0.020 1 547 124 124 ARG C C 174.950 0.300 1 548 124 124 ARG CA C 55.080 0.300 1 549 124 124 ARG CB C 32.923 0.300 1 550 124 124 ARG N N 119.664 0.300 1 551 125 125 VAL H H 8.389 0.020 1 552 125 125 VAL C C 174.602 0.300 1 553 125 125 VAL CA C 61.549 0.300 1 554 125 125 VAL CB C 35.591 0.300 1 555 125 125 VAL N N 122.714 0.300 1 556 126 126 GLU H H 9.945 0.020 1 557 126 126 GLU C C 175.110 0.300 1 558 126 126 GLU CA C 54.966 0.300 1 559 126 126 GLU CB C 32.405 0.300 1 560 126 126 GLU N N 126.314 0.300 1 561 127 127 VAL H H 9.140 0.020 1 562 127 127 VAL C C 174.242 0.300 1 563 127 127 VAL CA C 59.918 0.300 1 564 127 127 VAL CB C 33.664 0.300 1 565 127 127 VAL N N 127.956 0.300 1 566 128 128 ARG H H 9.243 0.020 1 567 128 128 ARG C C 176.074 0.300 1 568 128 128 ARG CA C 53.649 0.300 1 569 128 128 ARG CB C 33.072 0.300 1 570 128 128 ARG N N 124.797 0.300 1 571 129 129 VAL H H 9.111 0.020 1 572 129 129 VAL C C 174.242 0.300 1 573 129 129 VAL CA C 60.288 0.300 1 574 129 129 VAL CB C 35.961 0.300 1 575 129 129 VAL N N 123.698 0.300 1 576 130 130 LYS H H 9.412 0.020 1 577 130 130 LYS C C 175.068 0.300 1 578 130 130 LYS CA C 54.650 0.300 1 579 130 130 LYS CB C 31.812 0.300 1 580 130 130 LYS N N 128.640 0.300 1 581 131 131 ARG H H 8.850 0.020 1 582 131 131 ARG C C 175.284 0.300 1 583 131 131 ARG CA C 56.368 0.300 1 584 131 131 ARG CB C 32.356 0.300 1 585 131 131 ARG N N 119.333 0.300 1 586 132 132 ASP H H 9.146 0.020 1 587 132 132 ASP C C 174.729 0.300 1 588 132 132 ASP CA C 55.538 0.300 1 589 132 132 ASP CB C 38.999 0.300 1 590 132 132 ASP N N 121.513 0.300 1 591 133 133 ALA H H 8.848 0.020 1 592 133 133 ALA C C 176.232 0.300 1 593 133 133 ALA CA C 53.220 0.300 1 594 133 133 ALA CB C 16.698 0.300 1 595 133 133 ALA N N 112.805 0.300 1 596 134 134 ASN H H 8.108 0.020 1 597 134 134 ASN C C 171.807 0.300 1 598 134 134 ASN CA C 51.703 0.300 1 599 134 134 ASN CB C 42.851 0.300 1 600 134 134 ASN N N 118.450 0.300 1 601 135 135 GLU H H 8.138 0.020 1 602 135 135 GLU C C 174.327 0.300 1 603 135 135 GLU CA C 53.935 0.300 1 604 135 135 GLU CB C 30.330 0.300 1 605 135 135 GLU N N 119.469 0.300 1 606 136 136 TYR H H 10.041 0.020 1 607 136 136 TYR C C 175.936 0.300 1 608 136 136 TYR CA C 55.853 0.300 1 609 136 136 TYR CB C 41.370 0.300 1 610 136 136 TYR N N 125.432 0.300 1 611 137 137 ARG H H 9.194 0.020 1 612 137 137 ARG C C 174.969 0.300 1 613 137 137 ARG CA C 54.050 0.300 1 614 137 137 ARG CB C 34.672 0.300 1 615 137 137 ARG N N 120.385 0.300 1 616 138 138 MET H H 8.907 0.020 1 617 138 138 MET C C 173.658 0.300 1 618 138 138 MET CA C 56.282 0.300 1 619 138 138 MET CB C 35.961 0.300 1 620 138 138 MET N N 123.010 0.300 1 621 139 139 THR H H 7.597 0.020 1 622 139 139 THR C C 172.188 0.300 1 623 139 139 THR CA C 59.303 0.300 1 624 139 139 THR CB C 71.598 0.300 1 625 139 139 THR N N 112.179 0.300 1 626 140 140 PHE H H 9.082 0.020 1 627 140 140 PHE C C 174.792 0.300 1 628 140 140 PHE CA C 56.311 0.300 1 629 140 140 PHE CB C 43.370 0.300 1 630 140 140 PHE N N 118.264 0.300 1 631 141 141 ALA H H 9.497 0.020 1 632 141 141 ALA C C 177.629 0.300 1 633 141 141 ALA CA C 51.416 0.300 1 634 141 141 ALA CB C 20.402 0.300 1 635 141 141 ALA N N 124.623 0.300 1 636 142 142 ASP H H 8.456 0.020 1 637 142 142 ASP C C 175.491 0.300 1 638 142 142 ASP CA C 55.481 0.300 1 639 142 142 ASP CB C 39.517 0.300 1 640 142 142 ASP N N 124.007 0.300 1 641 143 143 GLY H H 9.253 0.020 1 642 143 143 GLY C C 173.457 0.300 1 643 143 143 GLY CA C 44.833 0.300 1 644 143 143 GLY N N 105.424 0.300 1 645 144 144 PHE H H 8.154 0.020 1 646 144 144 PHE C C 175.892 0.300 1 647 144 144 PHE CA C 55.939 0.300 1 648 144 144 PHE CB C 40.184 0.300 1 649 144 144 PHE N N 119.418 0.300 1 650 145 145 LYS H H 9.279 0.020 1 651 145 145 LYS C C 175.554 0.300 1 652 145 145 LYS CA C 58.401 0.300 1 653 145 145 LYS CB C 30.627 0.300 1 654 145 145 LYS N N 123.961 0.300 1 655 146 146 ASP H H 8.946 0.020 1 656 146 146 ASP C C 174.792 0.300 1 657 146 146 ASP CA C 53.426 0.300 1 658 146 146 ASP CB C 41.740 0.300 1 659 146 146 ASP N N 128.102 0.300 1 660 147 147 SER H H 7.487 0.020 1 661 147 147 SER C C 172.371 0.300 1 662 147 147 SER CA C 57.112 0.300 1 663 147 147 SER CB C 64.263 0.300 1 664 147 147 SER N N 113.354 0.300 1 665 148 148 ASP H H 8.077 0.020 1 666 148 148 ASP CA C 53.684 0.300 1 667 148 148 ASP CB C 41.444 0.300 1 668 148 148 ASP N N 118.855 0.300 1 669 149 149 LEU C C 176.380 0.300 1 670 149 149 LEU CA C 55.707 0.300 1 671 149 149 LEU CB C 41.036 0.300 1 672 150 150 GLU H H 8.853 0.020 1 673 150 150 GLU C C 175.009 0.300 1 674 150 150 GLU CA C 53.907 0.300 1 675 150 150 GLU CB C 32.553 0.300 1 676 150 150 GLU N N 128.170 0.300 1 677 151 151 VAL H H 8.786 0.020 1 678 151 151 VAL C C 177.465 0.300 1 679 151 151 VAL CA C 62.208 0.300 1 680 151 151 VAL CB C 30.553 0.300 1 681 151 151 VAL N N 123.637 0.300 1 682 152 152 ILE H H 9.139 0.020 1 683 152 152 ILE C C 175.963 0.300 1 684 152 152 ILE CA C 60.298 0.300 1 685 152 152 ILE CB C 37.938 0.300 1 686 152 152 ILE N N 122.935 0.300 1 687 153 153 GLY H H 7.508 0.020 1 688 153 153 GLY C C 171.237 0.300 1 689 153 153 GLY CA C 44.919 0.300 1 690 153 153 GLY N N 109.117 0.300 1 691 154 154 THR H H 8.304 0.020 1 692 154 154 THR C C 174.607 0.300 1 693 154 154 THR CA C 60.318 0.300 1 694 154 154 THR CB C 70.487 0.300 1 695 154 154 THR N N 112.958 0.300 1 696 155 155 VAL H H 7.897 0.020 1 697 155 155 VAL C C 175.745 0.300 1 698 155 155 VAL CA C 58.859 0.300 1 699 155 155 VAL CB C 34.998 0.300 1 700 155 155 VAL N N 116.252 0.300 1 701 156 156 GLY H H 8.495 0.020 1 702 156 156 GLY C C 175.343 0.300 1 703 156 156 GLY CA C 44.804 0.300 1 704 156 156 GLY N N 107.210 0.300 1 705 157 157 LYS H H 8.549 0.020 1 706 157 157 LYS C C 177.841 0.300 1 707 157 157 LYS CA C 58.973 0.300 1 708 157 157 LYS CB C 31.590 0.300 1 709 157 157 LYS N N 121.282 0.300 1 710 158 158 ARG H H 8.453 0.020 1 711 158 158 ARG C C 175.258 0.300 1 712 158 158 ARG CA C 55.223 0.300 1 713 158 158 ARG CB C 28.256 0.300 1 714 158 158 ARG N N 114.795 0.300 1 715 159 159 ASN H H 7.568 0.020 1 716 159 159 ASN C C 172.654 0.300 1 717 159 159 ASN CA C 52.075 0.300 1 718 159 159 ASN CB C 37.221 0.300 1 719 159 159 ASN N N 120.784 0.300 1 720 160 160 THR H H 7.704 0.020 1 721 160 160 THR C C 174.581 0.300 1 722 160 160 THR CA C 59.145 0.300 1 723 160 160 THR CB C 71.820 0.300 1 724 160 160 THR N N 111.743 0.300 1 725 161 161 GLY H H 8.393 0.020 1 726 161 161 GLY C C 172.592 0.300 1 727 161 161 GLY CA C 44.861 0.300 1 728 161 161 GLY N N 107.326 0.300 1 729 162 162 THR H H 7.595 0.020 1 730 162 162 THR C C 173.056 0.300 1 731 162 162 THR CA C 62.179 0.300 1 732 162 162 THR CB C 71.154 0.300 1 733 162 162 THR N N 114.995 0.300 1 734 163 163 SER H H 9.348 0.020 1 735 163 163 SER C C 173.924 0.300 1 736 163 163 SER CA C 55.681 0.300 1 737 163 163 SER CB C 63.893 0.300 1 738 163 163 SER N N 120.457 0.300 1 739 164 164 VAL H H 8.991 0.020 1 740 164 164 VAL CA C 61.463 0.300 1 741 164 164 VAL CB C 33.072 0.300 1 742 164 164 VAL N N 126.218 0.300 1 743 165 165 HIS H H 9.159 0.020 1 744 165 165 HIS C C 173.260 0.300 1 745 165 165 HIS CA C 50.856 0.300 1 746 165 165 HIS CB C 31.812 0.300 1 747 165 165 HIS N N 128.628 0.300 1 748 166 166 PHE H H 9.391 0.020 1 749 166 166 PHE C C 171.617 0.300 1 750 166 166 PHE CA C 55.137 0.300 1 751 166 166 PHE CB C 42.703 0.300 1 752 166 166 PHE N N 122.318 0.300 1 753 167 167 TRP H H 8.751 0.020 1 754 167 167 TRP CA C 55.137 0.300 1 755 167 167 TRP CB C 31.145 0.300 1 756 167 167 TRP N N 124.637 0.300 1 757 168 168 PRO C C 176.613 0.300 1 758 168 168 PRO CA C 62.718 0.300 1 759 168 168 PRO CB C 31.071 0.300 1 760 169 169 ASP H H 10.047 0.020 1 761 169 169 ASP C C 176.619 0.300 1 762 169 169 ASP CA C 51.645 0.300 1 763 169 169 ASP CB C 40.851 0.300 1 764 169 169 ASP N N 128.210 0.300 1 765 170 170 PRO C C 178.201 0.300 1 766 170 170 PRO CA C 63.896 0.300 1 767 170 170 PRO CB C 32.002 0.300 1 768 171 171 LYS H H 8.391 0.020 1 769 171 171 LYS C C 177.714 0.300 1 770 171 171 LYS CA C 57.857 0.300 1 771 171 171 LYS CB C 30.404 0.300 1 772 171 171 LYS N N 116.813 0.300 1 773 172 172 TYR H H 7.196 0.020 1 774 172 172 TYR C C 174.432 0.300 1 775 172 172 TYR CA C 57.599 0.300 1 776 172 172 TYR CB C 37.887 0.300 1 777 172 172 TYR N N 116.090 0.300 1 778 173 173 PHE H H 7.092 0.020 1 779 173 173 PHE C C 176.253 0.300 1 780 173 173 PHE CA C 56.025 0.300 1 781 173 173 PHE CB C 43.666 0.300 1 782 173 173 PHE N N 113.622 0.300 1 783 174 174 ASP H H 8.957 0.020 1 784 174 174 ASP C C 177.582 0.300 1 785 174 174 ASP CA C 56.883 0.300 1 786 174 174 ASP CB C 39.369 0.300 1 787 174 174 ASP N N 122.599 0.300 1 788 175 175 SER H H 7.570 0.020 1 789 175 175 SER C C 173.014 0.300 1 790 175 175 SER CA C 55.809 0.300 1 791 175 175 SER CB C 64.041 0.300 1 792 175 175 SER N N 111.028 0.300 1 793 176 176 ALA H H 8.611 0.020 1 794 176 176 ALA C C 176.010 0.300 1 795 176 176 ALA CA C 51.502 0.300 1 796 176 176 ALA CB C 17.809 0.300 1 797 176 176 ALA N N 125.965 0.300 1 798 177 177 LYS H H 7.629 0.020 1 799 177 177 LYS C C 177.719 0.300 1 800 177 177 LYS CA C 54.937 0.300 1 801 177 177 LYS CB C 31.368 0.300 1 802 177 177 LYS N N 115.292 0.300 1 803 178 178 PHE H H 8.555 0.020 1 804 178 178 PHE C C 176.875 0.300 1 805 178 178 PHE CA C 58.859 0.300 1 806 178 178 PHE CB C 38.999 0.300 1 807 178 178 PHE N N 121.057 0.300 1 808 179 179 SER H H 9.525 0.020 1 809 179 179 SER C C 176.779 0.300 1 810 179 179 SER CA C 56.082 0.300 1 811 179 179 SER CB C 61.596 0.300 1 812 179 179 SER N N 115.732 0.300 1 813 180 180 VAL H H 9.477 0.020 1 814 180 180 VAL C C 177.911 0.300 1 815 180 180 VAL CA C 66.873 0.300 1 816 180 180 VAL CB C 30.404 0.300 1 817 180 180 VAL N N 135.798 0.300 1 818 181 181 SER H H 9.091 0.020 1 819 181 181 SER C C 177.968 0.300 1 820 181 181 SER CA C 61.071 0.300 1 821 181 181 SER N N 118.371 0.300 1 822 182 182 ARG H H 7.425 0.020 1 823 182 182 ARG C C 179.782 0.300 1 824 182 182 ARG CA C 58.200 0.300 1 825 182 182 ARG CB C 28.774 0.300 1 826 182 182 ARG N N 120.366 0.300 1 827 183 183 LEU H H 7.575 0.020 1 828 183 183 LEU C C 178.014 0.300 1 829 183 183 LEU CA C 57.570 0.300 1 830 183 183 LEU CB C 41.073 0.300 1 831 183 183 LEU N N 121.500 0.300 1 832 184 184 LYS H H 8.149 0.020 1 833 184 184 LYS C C 178.078 0.300 1 834 184 184 LYS CA C 60.233 0.300 1 835 184 184 LYS CB C 31.071 0.300 1 836 184 184 LYS N N 116.252 0.300 1 837 185 185 HIS H H 7.675 0.020 1 838 185 185 HIS C C 178.250 0.300 1 839 185 185 HIS CA C 59.402 0.300 1 840 185 185 HIS CB C 30.108 0.300 1 841 185 185 HIS N N 117.556 0.300 1 842 186 186 VAL H H 7.428 0.020 1 843 186 186 VAL C C 177.541 0.300 1 844 186 186 VAL CA C 64.698 0.300 1 845 186 186 VAL CB C 30.701 0.300 1 846 186 186 VAL N N 117.576 0.300 1 847 187 187 LEU H H 7.881 0.020 1 848 187 187 LEU C C 177.700 0.300 1 849 187 187 LEU CA C 57.399 0.300 1 850 187 187 LEU CB C 39.740 0.300 1 851 187 187 LEU N N 120.015 0.300 1 852 188 188 LYS H H 7.235 0.020 1 853 188 188 LYS C C 177.926 0.300 1 854 188 188 LYS CA C 59.202 0.300 1 855 188 188 LYS CB C 30.330 0.300 1 856 188 188 LYS N N 118.803 0.300 1 857 189 189 ALA H H 6.839 0.020 1 858 189 189 ALA C C 181.393 0.300 1 859 189 189 ALA CA C 54.050 0.300 1 860 189 189 ALA CB C 16.476 0.300 1 861 189 189 ALA N N 117.016 0.300 1 862 190 190 LYS H H 7.841 0.020 1 863 190 190 LYS C C 177.227 0.300 1 864 190 190 LYS CA C 56.254 0.300 1 865 190 190 LYS CB C 29.640 0.300 1 866 190 190 LYS N N 116.303 0.300 1 867 191 191 ALA H H 7.421 0.020 1 868 191 191 ALA C C 179.048 0.300 1 869 191 191 ALA CA C 54.594 0.300 1 870 191 191 ALA CB C 17.581 0.300 1 871 191 191 ALA N N 120.033 0.300 1 872 192 192 VAL H H 7.460 0.020 1 873 192 192 VAL C C 177.425 0.300 1 874 192 192 VAL CA C 64.354 0.300 1 875 192 192 VAL CB C 30.849 0.300 1 876 192 192 VAL N N 115.546 0.300 1 877 193 193 LEU H H 7.521 0.020 1 878 193 193 LEU C C 176.030 0.300 1 879 193 193 LEU CA C 56.025 0.300 1 880 193 193 LEU CB C 41.888 0.300 1 881 193 193 LEU N N 118.483 0.300 1 882 194 194 CYS H H 7.313 0.020 1 883 194 194 CYS C C 177.543 0.300 1 884 194 194 CYS CA C 54.794 0.300 1 885 194 194 CYS CB C 26.626 0.300 1 886 194 194 CYS N N 117.856 0.300 1 887 195 195 PRO C C 177.926 0.300 1 888 195 195 PRO CA C 63.926 0.300 1 889 195 195 PRO CB C 30.502 0.300 1 890 196 196 GLY H H 8.422 0.020 1 891 196 196 GLY C C 173.614 0.300 1 892 196 196 GLY CA C 44.575 0.300 1 893 196 196 GLY N N 113.683 0.300 1 894 197 197 LEU H H 8.346 0.020 1 895 197 197 LEU C C 176.703 0.300 1 896 197 197 LEU CA C 54.679 0.300 1 897 197 197 LEU CB C 42.926 0.300 1 898 197 197 LEU N N 124.323 0.300 1 899 198 198 SER H H 8.074 0.020 1 900 198 198 SER C C 173.419 0.300 1 901 198 198 SER CA C 57.084 0.300 1 902 198 198 SER CB C 62.189 0.300 1 903 198 198 SER N N 121.862 0.300 1 904 199 199 VAL H H 8.976 0.020 1 905 199 199 VAL C C 174.390 0.300 1 906 199 199 VAL CA C 60.376 0.300 1 907 199 199 VAL CB C 32.923 0.300 1 908 199 199 VAL N N 127.994 0.300 1 909 200 200 VAL H H 8.914 0.020 1 910 200 200 VAL CA C 59.889 0.300 1 911 200 200 VAL CB C 35.220 0.300 1 912 200 200 VAL N N 126.741 0.300 1 913 201 201 PHE H H 9.193 0.020 1 914 201 201 PHE C C 172.717 0.300 1 915 201 201 PHE CA C 54.679 0.300 1 916 201 201 PHE CB C 42.333 0.300 1 917 201 201 PHE N N 126.354 0.300 1 918 202 202 GLU H H 8.342 0.020 1 919 202 202 GLU C C 172.239 0.300 1 920 202 202 GLU CA C 53.334 0.300 1 921 202 202 GLU CB C 32.479 0.300 1 922 202 202 GLU N N 127.090 0.300 1 923 203 203 ASP H H 8.190 0.020 1 924 203 203 ASP C C 178.010 0.300 1 925 203 203 ASP CA C 51.073 0.300 1 926 203 203 ASP CB C 41.666 0.300 1 927 203 203 ASP N N 121.897 0.300 1 928 204 204 LYS H H 9.151 0.020 1 929 204 204 LYS C C 178.645 0.300 1 930 204 204 LYS CA C 56.139 0.300 1 931 204 204 LYS CB C 31.071 0.300 1 932 204 204 LYS N N 122.435 0.300 1 933 205 205 ASN H H 9.244 0.020 1 934 205 205 ASN C C 176.592 0.300 1 935 205 205 ASN CA C 56.082 0.300 1 936 205 205 ASN CB C 38.628 0.300 1 937 205 205 ASN N N 115.593 0.300 1 938 206 206 THR H H 6.872 0.020 1 939 206 206 THR C C 176.295 0.300 1 940 206 206 THR CA C 60.633 0.300 1 941 206 206 THR CB C 70.635 0.300 1 942 206 206 THR N N 104.112 0.300 1 943 207 207 GLY H H 8.409 0.020 1 944 207 207 GLY C C 173.614 0.300 1 945 207 207 GLY CA C 44.575 0.300 1 946 207 207 GLY N N 111.603 0.300 1 947 208 208 GLU H H 7.785 0.020 1 948 208 208 GLU C C 174.400 0.300 1 949 208 208 GLU CA C 56.655 0.300 1 950 208 208 GLU CB C 29.738 0.300 1 951 208 208 GLU N N 122.630 0.300 1 952 209 209 ARG H H 8.158 0.020 1 953 209 209 ARG C C 174.812 0.300 1 954 209 209 ARG CA C 54.679 0.300 1 955 209 209 ARG CB C 31.442 0.300 1 956 209 209 ARG N N 126.345 0.300 1 957 210 210 VAL H H 9.258 0.020 1 958 210 210 VAL C C 171.638 0.300 1 959 210 210 VAL CA C 59.746 0.300 1 960 210 210 VAL CB C 34.035 0.300 1 961 210 210 VAL N N 127.288 0.300 1 962 211 211 GLU H H 7.746 0.020 1 963 211 211 GLU C C 175.009 0.300 1 964 211 211 GLU CA C 53.019 0.300 1 965 211 211 GLU CB C 32.108 0.300 1 966 211 211 GLU N N 123.416 0.300 1 967 212 212 TRP H H 9.594 0.020 1 968 212 212 TRP C C 174.136 0.300 1 969 212 212 TRP CA C 57.714 0.300 1 970 212 212 TRP CB C 31.145 0.300 1 971 212 212 TRP N N 124.798 0.300 1 972 213 213 HIS H H 7.908 0.020 1 973 213 213 HIS C C 172.823 0.300 1 974 213 213 HIS CA C 55.481 0.300 1 975 213 213 HIS CB C 30.397 0.300 1 976 213 213 HIS N N 119.204 0.300 1 977 214 214 PHE H H 9.963 0.020 1 978 214 214 PHE C C 175.048 0.300 1 979 214 214 PHE CA C 56.569 0.300 1 980 214 214 PHE CB C 39.517 0.300 1 981 214 214 PHE N N 128.133 0.300 1 982 215 215 GLU H H 8.520 0.020 1 983 215 215 GLU C C 176.028 0.300 1 984 215 215 GLU CA C 55.968 0.300 1 985 215 215 GLU CB C 30.034 0.300 1 986 215 215 GLU N N 121.419 0.300 1 987 216 216 ASP H H 8.509 0.020 1 988 216 216 ASP C C 176.656 0.300 1 989 216 216 ASP CA C 53.792 0.300 1 990 216 216 ASP CB C 40.777 0.300 1 991 216 216 ASP N N 120.447 0.300 1 992 217 217 GLY H H 8.365 0.020 1 993 217 217 GLY C C 174.164 0.300 1 994 217 217 GLY CA C 45.090 0.300 1 995 217 217 GLY N N 108.927 0.300 1 996 218 218 LEU H H 8.037 0.020 1 997 218 218 LEU C C 177.262 0.300 1 998 218 218 LEU CA C 54.565 0.300 1 999 218 218 LEU CB C 41.221 0.300 1 1000 218 218 LEU N N 120.946 0.300 1 1001 219 219 GLU H H 8.415 0.020 1 1002 219 219 GLU C C 176.246 0.300 1 1003 219 219 GLU CA C 56.225 0.300 1 1004 219 219 GLU CB C 29.054 0.300 1 1005 219 219 GLU N N 120.651 0.300 1 1006 220 220 HIS H H 8.206 0.020 1 1007 220 220 HIS C C 175.009 0.300 1 1008 220 220 HIS CA C 55.567 0.300 1 1009 220 220 HIS CB C 29.664 0.300 1 1010 220 220 HIS N N 119.794 0.300 1 1011 221 221 HIS H H 7.997 0.020 1 1012 221 221 HIS C C 179.448 0.300 1 1013 221 221 HIS CA C 56.998 0.300 1 1014 221 221 HIS CB C 29.886 0.300 1 1015 221 221 HIS N N 125.362 0.300 1 stop_ save_