data_19305 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of an inhibitor bound dengue NS3 protease ; _BMRB_accession_number 19305 _BMRB_flat_file_name bmr19305.str _Entry_type original _Submission_date 2013-06-18 _Accession_date 2013-06-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Dengue NS3: One of two observed ligand binding modes' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gibbs Al . . 2 Tounge Brett . . 3 Steele Ruth . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 712 "15N chemical shifts" 217 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-07-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19306 'an inhibitor bound dengue NS3 protease' stop_ _Original_release_date 2014-07-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of an inhibitor bound dengue NS3 protease provides new insights into the NS2B NS3 ligand interactions' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gibbs Al . . 2 Tounge Brett . . 3 Steele Ruth . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'an inhibitor bound dengue NS3 protease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dengue NS3 protease' $entity_1 ketobenzene $ketobenzene 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 25785.062 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 240 _Mol_residue_sequence ; GSAADLELERAADVKWEDQA EISGSSPILSITISEDGSMS IKNEEEEQTLGGGGSGGGGE FAGVLWDVPSPPPVGKAELE DGAYRIKQKGILGYSQIGAG VYKEGTFHTMWHVTRGAVLM HKGKRIEPSWADVKKDLISY GGGWKLEGEWKEGEEVQVLA LEPGKNPRAVQTKPGLFKTN AGTIGAVSLDFSPGTSGSPI IDKKGKVVGLYGNGVVTRSG AYVSAIAQTEKSIEDNPEIE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ALA 4 4 ALA 5 5 ASP 6 6 LEU 7 7 GLU 8 8 LEU 9 9 GLU 10 10 ARG 11 11 ALA 12 12 ALA 13 13 ASP 14 14 VAL 15 15 LYS 16 16 TRP 17 17 GLU 18 18 ASP 19 19 GLN 20 20 ALA 21 21 GLU 22 22 ILE 23 23 SER 24 24 GLY 25 25 SER 26 26 SER 27 27 PRO 28 28 ILE 29 29 LEU 30 30 SER 31 31 ILE 32 32 THR 33 33 ILE 34 34 SER 35 35 GLU 36 36 ASP 37 37 GLY 38 38 SER 39 39 MET 40 40 SER 41 41 ILE 42 42 LYS 43 43 ASN 44 44 GLU 45 45 GLU 46 46 GLU 47 47 GLU 48 48 GLN 49 49 THR 50 50 LEU 51 51 GLY 52 52 GLY 53 53 GLY 54 54 GLY 55 55 SER 56 56 GLY 57 57 GLY 58 58 GLY 59 59 GLY 60 60 GLU 61 61 PHE 62 62 ALA 63 63 GLY 64 64 VAL 65 65 LEU 66 66 TRP 67 67 ASP 68 68 VAL 69 69 PRO 70 70 SER 71 71 PRO 72 72 PRO 73 73 PRO 74 74 VAL 75 75 GLY 76 76 LYS 77 77 ALA 78 78 GLU 79 79 LEU 80 80 GLU 81 81 ASP 82 82 GLY 83 83 ALA 84 84 TYR 85 85 ARG 86 86 ILE 87 87 LYS 88 88 GLN 89 89 LYS 90 90 GLY 91 91 ILE 92 92 LEU 93 93 GLY 94 94 TYR 95 95 SER 96 96 GLN 97 97 ILE 98 98 GLY 99 99 ALA 100 100 GLY 101 101 VAL 102 102 TYR 103 103 LYS 104 104 GLU 105 105 GLY 106 106 THR 107 107 PHE 108 108 HIS 109 109 THR 110 110 MET 111 111 TRP 112 112 HIS 113 113 VAL 114 114 THR 115 115 ARG 116 116 GLY 117 117 ALA 118 118 VAL 119 119 LEU 120 120 MET 121 121 HIS 122 122 LYS 123 123 GLY 124 124 LYS 125 125 ARG 126 126 ILE 127 127 GLU 128 128 PRO 129 129 SER 130 130 TRP 131 131 ALA 132 132 ASP 133 133 VAL 134 134 LYS 135 135 LYS 136 136 ASP 137 137 LEU 138 138 ILE 139 139 SER 140 140 TYR 141 141 GLY 142 142 GLY 143 143 GLY 144 144 TRP 145 145 LYS 146 146 LEU 147 147 GLU 148 148 GLY 149 149 GLU 150 150 TRP 151 151 LYS 152 152 GLU 153 153 GLY 154 154 GLU 155 155 GLU 156 156 VAL 157 157 GLN 158 158 VAL 159 159 LEU 160 160 ALA 161 161 LEU 162 162 GLU 163 163 PRO 164 164 GLY 165 165 LYS 166 166 ASN 167 167 PRO 168 168 ARG 169 169 ALA 170 170 VAL 171 171 GLN 172 172 THR 173 173 LYS 174 174 PRO 175 175 GLY 176 176 LEU 177 177 PHE 178 178 LYS 179 179 THR 180 180 ASN 181 181 ALA 182 182 GLY 183 183 THR 184 184 ILE 185 185 GLY 186 186 ALA 187 187 VAL 188 188 SER 189 189 LEU 190 190 ASP 191 191 PHE 192 192 SER 193 193 PRO 194 194 GLY 195 195 THR 196 196 SER 197 197 GLY 198 198 SER 199 199 PRO 200 200 ILE 201 201 ILE 202 202 ASP 203 203 LYS 204 204 LYS 205 205 GLY 206 206 LYS 207 207 VAL 208 208 VAL 209 209 GLY 210 210 LEU 211 211 TYR 212 212 GLY 213 213 ASN 214 214 GLY 215 215 VAL 216 216 VAL 217 217 THR 218 218 ARG 219 219 SER 220 220 GLY 221 221 ALA 222 222 TYR 223 223 VAL 224 224 SER 225 225 ALA 226 226 ILE 227 227 ALA 228 228 GLN 229 229 THR 230 230 GLU 231 231 LYS 232 232 SER 233 233 ILE 234 234 GLU 235 235 ASP 236 236 ASN 237 237 PRO 238 238 GLU 239 239 ILE 240 240 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18266 entity 98.75 247 97.47 98.73 1.00e-159 BMRB 19080 NS3pro 69.17 186 100.00 100.00 1.05e-112 BMRB 19306 entity_1 100.00 244 100.00 100.00 1.53e-167 PDB 2FOM "Dengue Virus Ns2bNS3 PROTEASE" 74.58 185 98.32 98.88 1.35e-121 PDB 2M9P "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" 100.00 240 100.00 100.00 1.68e-167 PDB 2M9Q "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" 100.00 240 100.00 100.00 1.68e-167 PDB 4M9K "Ns2b-ns3 Protease From Dengue Virus At Ph 5.5" 98.75 247 97.05 98.31 7.18e-159 PDB 4M9M "Ns2b-ns3 Protease From Dengue Virus At Ph 8.5" 98.75 247 97.05 98.31 7.18e-159 EMBL CAA40704 "non-structural protein 3, partial [Dengue virus 2]" 74.58 618 98.32 99.44 5.43e-118 GB AIC36825 "nonstructural protein NS3, partial [Dengue virus 2]" 74.58 618 97.77 98.88 2.51e-117 GB AIE47697 "non-structural protein 3, partial [Dengue virus 2]" 74.58 618 97.77 98.88 2.51e-117 GB AIE47698 "non-structural protein 3, partial [Dengue virus 2]" 74.58 618 97.77 98.88 2.00e-117 GB AIE47699 "non-structural protein 3, partial [Dengue virus 2]" 74.58 618 97.77 98.88 2.51e-117 GB AIE47700 "non-structural protein 3, partial [Dengue virus 2]" 74.58 618 97.77 98.88 2.00e-117 REF NP_739587 "Nonstructural protein NS3 [Dengue virus 2]" 74.58 618 99.44 100.00 1.85e-118 SP P27914 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Envelope protein E; Contains: RecName: Full=Non-structural protein 1;" 74.58 1683 98.32 99.44 1.86e-112 stop_ save_ save_ketobenzene _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ketobenzene _Molecular_mass 120.154 _Mol_thiol_state 'not present' _Details . _Residue_count . _Mol_residue_sequence XXKRX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 251 BEZ 2 252 NLE 3 253 LYS 4 254 ARG 5 255 M9P stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_BEZ _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'BENZOIC ACID' _BMRB_code BEZ _PDB_code BEZ _Standard_residue_derivative . _Molecular_mass 122.121 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? HO2 HO2 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 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 DOUB C O1 ? ? SING C O2 ? ? SING C C1 ? ? SING O2 HO2 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 H2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 H4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? stop_ save_ save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code NLE _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? stop_ save_ save_chem_comp_M9P _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium _BMRB_code M9P _PDB_code M9P _Standard_residue_derivative . _Molecular_mass 229.223 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? NE NE N . 0 . ? CF CF C . 0 . ? CG CG C . 0 . ? CI CI C . 0 . ? CZ CZ C . 0 . ? NH1 NH1 N . 0 . ? NH2 NH2 N . 1 . ? OI2 OI2 O . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HNE HNE H . 0 . ? HNH1 HNH1 H . 0 . ? HNHA HNHA H . 0 . ? HNH2 HNH2 H . 0 . ? HB HB H . 0 . ? HBA HBA H . 0 . ? HD HD H . 0 . ? HDA HDA H . 0 . ? HG HG H . 0 . ? HGA HGA H . 0 . ? HOI2 HOI2 H . 0 . ? HNA HNA H . 0 . ? HI HI H . 0 . ? HNHB HNHB 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 N HN ? ? SING N HNA ? ? SING F1 CF ? ? SING F2 CF ? ? SING CA N ? ? SING CA HA ? ? SING CB CA ? ? SING CB HBA ? ? SING CD NE ? ? SING CD CG ? ? SING NE HNE ? ? SING CF F3 ? ? SING CG CB ? ? SING CG HG ? ? SING CI CA ? ? SING CI CF ? ? SING CI HI ? ? SING CZ NE ? ? SING CZ NH1 ? ? SING NH1 HNH1 ? ? DOUB NH2 CZ ? ? SING NH2 HNHB ? ? SING OI2 CI ? ? SING HNHA NH1 ? ? SING HNH2 NH2 ? ? SING HB CB ? ? SING HD CD ? ? SING HDA CD ? ? SING HGA CG ? ? SING HOI2 OI2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Dengue virus' 12637 Virus . Flavivirus 'Dengue virus' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . pET11a 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 $entity_1 0.8 mM '[U-13C; U-15N; U-2H]' $entity_1 0.8 mM '[U-5% 13C; U-100% 15N]' $entity_1 0.8 mM '[U-13C; U-15N; U-2H]; [1H-13C]-I(delta1)LVM' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version . loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_HN(CA)CO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-NOESY' _Sample_label $sample_1 save_ save_3D_CNH-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH-NOESY' _Sample_label $sample_1 save_ save_3D_NCH-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NCH-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 pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HN(CA)CO' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'dengue NS3 protease' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER C C 174.818 . 1 2 2 2 SER CA C 58.418 . 1 3 2 2 SER CB C 64.052 . 1 4 3 3 ALA H H 8.433 . 1 5 3 3 ALA C C 177.844 . 1 6 3 3 ALA CA C 52.489 . 1 7 3 3 ALA CB C 19.149 . 1 8 3 3 ALA N N 125.940 . 1 9 4 4 ALA H H 8.263 . 1 10 4 4 ALA HB H 1.307 . 1 11 4 4 ALA C C 177.920 . 1 12 4 4 ALA CA C 52.100 . 1 13 4 4 ALA CB C 19.383 . 1 14 4 4 ALA N N 123.556 . 1 15 5 5 ASP H H 8.261 . 1 16 5 5 ASP C C 176.127 . 1 17 5 5 ASP CA C 54.679 . 1 18 5 5 ASP CB C 41.618 . 1 19 5 5 ASP N N 120.523 . 1 20 6 6 LEU H H 8.283 . 1 21 6 6 LEU HD1 H 0.693 . 2 22 6 6 LEU HD2 H 0.717 . 2 23 6 6 LEU C C 176.291 . 1 24 6 6 LEU CA C 54.140 . 1 25 6 6 LEU CB C 43.298 . 1 26 6 6 LEU CD1 C 25.674 . 1 27 6 6 LEU CD2 C 23.560 . 1 28 6 6 LEU N N 121.097 . 1 29 7 7 GLU H H 9.137 . 1 30 7 7 GLU C C 176.537 . 1 31 7 7 GLU CA C 54.411 . 1 32 7 7 GLU CB C 33.355 . 1 33 7 7 GLU N N 121.518 . 1 34 8 8 LEU H H 8.295 . 1 35 8 8 LEU HD1 H -0.400 . 2 36 8 8 LEU HD2 H -0.159 . 2 37 8 8 LEU C C 178.166 . 1 38 8 8 LEU CA C 53.556 . 1 39 8 8 LEU CB C 44.193 . 1 40 8 8 LEU CD1 C 24.136 . 1 41 8 8 LEU CD2 C 24.640 . 1 42 8 8 LEU N N 117.214 . 1 43 9 9 GLU H H 8.667 . 1 44 9 9 GLU C C 175.277 . 1 45 9 9 GLU CA C 55.153 . 1 46 9 9 GLU CB C 34.328 . 1 47 9 9 GLU N N 120.924 . 1 48 10 10 ARG H H 9.451 . 1 49 10 10 ARG C C 175.970 . 1 50 10 10 ARG CA C 59.205 . 1 51 10 10 ARG CB C 28.592 . 1 52 10 10 ARG N N 132.313 . 1 53 11 11 ALA H H 9.053 . 1 54 11 11 ALA C C 177.051 . 1 55 11 11 ALA CA C 52.299 . 1 56 11 11 ALA CB C 23.608 . 1 57 11 11 ALA N N 126.988 . 1 58 12 12 ALA H H 7.662 . 1 59 12 12 ALA C C 175.963 . 1 60 12 12 ALA CA C 51.944 . 1 61 12 12 ALA CB C 22.415 . 1 62 12 12 ALA N N 116.145 . 1 63 13 13 ASP H H 8.554 . 1 64 13 13 ASP C C 176.304 . 1 65 13 13 ASP CA C 54.141 . 1 66 13 13 ASP CB C 41.541 . 1 67 13 13 ASP N N 119.698 . 1 68 14 14 VAL H H 8.957 . 1 69 14 14 VAL HG1 H 0.753 . 2 70 14 14 VAL HG2 H 0.859 . 2 71 14 14 VAL C C 174.782 . 1 72 14 14 VAL CA C 63.357 . 1 73 14 14 VAL CB C 29.899 . 1 74 14 14 VAL CG1 C 21.992 . 1 75 14 14 VAL CG2 C 21.953 . 1 76 14 14 VAL N N 121.604 . 1 77 15 15 LYS H H 6.963 . 1 78 15 15 LYS C C 173.508 . 1 79 15 15 LYS CA C 54.779 . 1 80 15 15 LYS CB C 34.011 . 1 81 15 15 LYS N N 124.201 . 1 82 16 16 TRP H H 8.820 . 1 83 16 16 TRP HE1 H 10.040 . 1 84 16 16 TRP C C 176.334 . 1 85 16 16 TRP CA C 57.322 . 1 86 16 16 TRP CB C 29.141 . 1 87 16 16 TRP N N 123.000 . 1 88 16 16 TRP NE1 N 129.814 . 1 89 17 17 GLU H H 9.214 . 1 90 17 17 GLU C C 176.750 . 1 91 17 17 GLU CA C 54.573 . 1 92 17 17 GLU CB C 30.077 . 1 93 17 17 GLU N N 132.074 . 1 94 18 18 ASP H H 8.734 . 1 95 18 18 ASP C C 177.312 . 1 96 18 18 ASP CA C 56.970 . 1 97 18 18 ASP CB C 41.184 . 1 98 18 18 ASP N N 126.592 . 1 99 19 19 GLN H H 8.751 . 1 100 19 19 GLN HE21 H 6.822 . 2 101 19 19 GLN HE22 H 7.562 . 2 102 19 19 GLN C C 175.210 . 1 103 19 19 GLN CA C 55.079 . 1 104 19 19 GLN CB C 27.577 . 1 105 19 19 GLN N N 117.887 . 1 106 19 19 GLN NE2 N 112.034 . 1 107 20 20 ALA H H 7.358 . 1 108 20 20 ALA C C 177.872 . 1 109 20 20 ALA CA C 51.939 . 1 110 20 20 ALA CB C 20.176 . 1 111 20 20 ALA N N 123.133 . 1 112 21 21 GLU H H 8.068 . 1 113 21 21 GLU C C 174.814 . 1 114 21 21 GLU CA C 56.439 . 1 115 21 21 GLU CB C 30.540 . 1 116 21 21 GLU N N 121.158 . 1 117 22 22 ILE H H 8.253 . 1 118 22 22 ILE HD1 H 0.840 . 1 119 22 22 ILE C C 177.749 . 1 120 22 22 ILE CA C 59.762 . 1 121 22 22 ILE CB C 38.823 . 1 122 22 22 ILE CD1 C 13.261 . 1 123 22 22 ILE N N 123.532 . 1 124 23 23 SER H H 8.826 . 1 125 23 23 SER HG H 6.173 . 1 126 23 23 SER C C 178.931 . 1 127 23 23 SER CA C 57.297 . 1 128 23 23 SER CB C 65.028 . 1 129 23 23 SER N N 120.415 . 1 130 24 24 GLY H H 8.344 . 1 131 24 24 GLY C C 173.968 . 1 132 24 24 GLY CA C 44.986 . 1 133 24 24 GLY N N 109.637 . 1 134 25 25 SER H H 7.512 . 1 135 25 25 SER HG H 6.169 . 1 136 25 25 SER C C 173.083 . 1 137 25 25 SER CA C 57.817 . 1 138 25 25 SER CB C 64.378 . 1 139 25 25 SER N N 114.322 . 1 140 26 26 SER H H 8.390 . 1 141 26 26 SER C C 172.520 . 1 142 26 26 SER CA C 54.532 . 1 143 26 26 SER CB C 63.513 . 1 144 26 26 SER N N 112.681 . 1 145 27 27 PRO C C 175.326 . 1 146 27 27 PRO CA C 62.891 . 1 147 27 27 PRO CB C 32.122 . 1 148 28 28 ILE H H 8.068 . 1 149 28 28 ILE HD1 H 0.873 . 1 150 28 28 ILE C C 176.830 . 1 151 28 28 ILE CA C 60.928 . 1 152 28 28 ILE CB C 38.464 . 1 153 28 28 ILE CD1 C 13.029 . 1 154 28 28 ILE N N 117.805 . 1 155 29 29 LEU H H 8.740 . 1 156 29 29 LEU HD1 H 0.681 . 2 157 29 29 LEU HD2 H 0.942 . 2 158 29 29 LEU C C 176.201 . 1 159 29 29 LEU CA C 53.655 . 1 160 29 29 LEU CB C 46.154 . 1 161 29 29 LEU CD1 C 26.353 . 1 162 29 29 LEU CD2 C 24.280 . 1 163 29 29 LEU N N 126.813 . 1 164 30 30 SER H H 8.920 . 1 165 30 30 SER CA C 58.364 . 1 166 30 30 SER CB C 63.522 . 1 167 30 30 SER N N 118.818 . 1 168 31 31 ILE H H 8.291 . 1 169 31 31 ILE HD1 H 0.059 . 1 170 31 31 ILE C C 176.112 . 1 171 31 31 ILE CA C 58.478 . 1 172 31 31 ILE CB C 42.961 . 1 173 31 31 ILE CD1 C 13.496 . 1 174 31 31 ILE N N 119.416 . 1 175 32 32 THR H H 8.908 . 1 176 32 32 THR C C 173.764 . 1 177 32 32 THR CA C 60.786 . 1 178 32 32 THR CB C 70.836 . 1 179 32 32 THR N N 115.858 . 1 180 33 33 ILE H H 8.623 . 1 181 33 33 ILE HD1 H 0.809 . 1 182 33 33 ILE C C 177.171 . 1 183 33 33 ILE CA C 61.153 . 1 184 33 33 ILE CB C 39.260 . 1 185 33 33 ILE CD1 C 13.524 . 1 186 33 33 ILE N N 124.516 . 1 187 34 34 SER H H 8.832 . 1 188 34 34 SER HG H 6.167 . 1 189 34 34 SER C C 176.264 . 1 190 34 34 SER CA C 58.294 . 1 191 34 34 SER CB C 64.470 . 1 192 34 34 SER N N 123.627 . 1 193 35 35 GLU H H 8.838 . 1 194 35 35 GLU C C 176.550 . 1 195 35 35 GLU CA C 59.132 . 1 196 35 35 GLU CB C 28.634 . 1 197 35 35 GLU N N 119.589 . 1 198 36 36 ASP H H 7.709 . 1 199 36 36 ASP C C 177.064 . 1 200 36 36 ASP CA C 52.677 . 1 201 36 36 ASP CB C 39.890 . 1 202 36 36 ASP N N 114.406 . 1 203 37 37 GLY H H 8.064 . 1 204 37 37 GLY C C 175.396 . 1 205 37 37 GLY CA C 46.784 . 1 206 37 37 GLY N N 107.447 . 1 207 38 38 SER H H 8.033 . 1 208 38 38 SER C C 174.769 . 1 209 38 38 SER CA C 58.731 . 1 210 38 38 SER CB C 63.539 . 1 211 38 38 SER N N 116.895 . 1 212 39 39 MET H H 9.170 . 1 213 39 39 MET HE H 1.779 . 1 214 39 39 MET C C 176.098 . 1 215 39 39 MET CA C 55.144 . 1 216 39 39 MET CB C 34.528 . 1 217 39 39 MET CE C 18.471 . 1 218 39 39 MET N N 125.939 . 1 219 40 40 SER H H 8.443 . 1 220 40 40 SER HG H 6.060 . 1 221 40 40 SER C C 173.430 . 1 222 40 40 SER CA C 57.071 . 1 223 40 40 SER CB C 65.778 . 1 224 40 40 SER N N 114.565 . 1 225 41 41 ILE H H 8.910 . 1 226 41 41 ILE HD1 H 0.792 . 1 227 41 41 ILE C C 177.097 . 1 228 41 41 ILE CA C 62.405 . 1 229 41 41 ILE CB C 37.829 . 1 230 41 41 ILE CD1 C 13.887 . 1 231 41 41 ILE N N 124.144 . 1 232 42 42 LYS H H 8.661 . 1 233 42 42 LYS C C 176.844 . 1 234 42 42 LYS CA C 57.101 . 1 235 42 42 LYS CB C 32.713 . 1 236 42 42 LYS N N 129.562 . 1 237 46 46 GLU H H 8.296 . 1 238 47 47 GLU H H 8.471 . 1 239 47 47 GLU C C 177.260 . 1 240 47 47 GLU CA C 56.772 . 1 241 47 47 GLU CB C 29.912 . 1 242 47 47 GLU N N 122.151 . 1 243 48 48 GLN H H 8.486 . 1 244 48 48 GLN C C 176.917 . 1 245 48 48 GLN CA C 55.839 . 1 246 48 48 GLN CB C 29.274 . 1 247 48 48 GLN N N 121.644 . 1 248 49 49 THR H H 8.271 . 1 249 49 49 THR C C 175.373 . 1 250 49 49 THR CA C 61.987 . 1 251 49 49 THR CB C 69.915 . 1 252 49 49 THR N N 115.991 . 1 253 50 50 LEU H H 8.387 . 1 254 50 50 LEU HD1 H 0.879 . 2 255 50 50 LEU HD2 H 0.824 . 2 256 50 50 LEU C C 178.744 . 1 257 50 50 LEU CA C 55.600 . 1 258 50 50 LEU CB C 41.789 . 1 259 50 50 LEU CD1 C 24.771 . 1 260 50 50 LEU CD2 C 23.317 . 1 261 50 50 LEU N N 124.864 . 1 262 51 51 GLY H H 8.442 . 1 263 51 51 GLY C C 175.578 . 1 264 51 51 GLY CA C 45.461 . 1 265 51 51 GLY N N 109.791 . 1 266 54 54 GLY C C 175.240 . 1 267 54 54 GLY CA C 44.919 . 1 268 55 55 SER H H 8.364 . 1 269 55 55 SER C C 176.034 . 1 270 55 55 SER CA C 58.579 . 1 271 55 55 SER CB C 63.944 . 1 272 55 55 SER N N 115.566 . 1 273 56 56 GLY H H 8.533 . 1 274 56 56 GLY C C 175.569 . 1 275 56 56 GLY CA C 45.599 . 1 276 56 56 GLY N N 110.809 . 1 277 59 59 GLY C C 174.320 . 1 278 59 59 GLY CA C 45.298 . 1 279 60 60 GLU H H 8.309 . 1 280 60 60 GLU C C 177.130 . 1 281 60 60 GLU CA C 56.817 . 1 282 60 60 GLU CB C 29.884 . 1 283 60 60 GLU N N 121.154 . 1 284 61 61 PHE H H 8.336 . 1 285 61 61 PHE C C 176.283 . 1 286 61 61 PHE CA C 57.649 . 1 287 61 61 PHE CB C 39.121 . 1 288 61 61 PHE N N 120.679 . 1 289 62 62 ALA H H 8.117 . 1 290 62 62 ALA C C 178.416 . 1 291 62 62 ALA CA C 52.718 . 1 292 62 62 ALA CB C 19.000 . 1 293 62 62 ALA N N 126.042 . 1 294 63 63 GLY H H 7.633 . 1 295 63 63 GLY C C 174.354 . 1 296 63 63 GLY CA C 45.255 . 1 297 63 63 GLY N N 107.177 . 1 298 64 64 VAL H H 7.828 . 1 299 64 64 VAL HG1 H 0.586 . 2 300 64 64 VAL HG2 H 0.760 . 2 301 64 64 VAL C C 176.436 . 1 302 64 64 VAL CA C 62.228 . 1 303 64 64 VAL CB C 32.332 . 1 304 64 64 VAL CG1 C 20.840 . 1 305 64 64 VAL CG2 C 20.407 . 1 306 64 64 VAL N N 119.038 . 1 307 65 65 LEU H H 8.108 . 1 308 65 65 LEU HD1 H 0.776 . 2 309 65 65 LEU HD2 H 0.728 . 2 310 65 65 LEU C C 177.003 . 1 311 65 65 LEU CA C 54.757 . 1 312 65 65 LEU CB C 41.759 . 1 313 65 65 LEU CD1 C 24.828 . 1 314 65 65 LEU CD2 C 23.395 . 1 315 65 65 LEU N N 125.286 . 1 316 66 66 TRP H H 7.952 . 1 317 66 66 TRP HE1 H 10.042 . 1 318 66 66 TRP C C 176.126 . 1 319 66 66 TRP CA C 56.961 . 1 320 66 66 TRP CB C 29.776 . 1 321 66 66 TRP N N 121.659 . 1 322 66 66 TRP NE1 N 128.987 . 1 323 67 67 ASP H H 8.266 . 1 324 67 67 ASP C C 176.127 . 1 325 67 67 ASP CA C 54.200 . 1 326 67 67 ASP CB C 41.457 . 1 327 67 67 ASP N N 121.666 . 1 328 68 68 VAL H H 7.954 . 1 329 68 68 VAL HG1 H 0.915 . 2 330 68 68 VAL HG2 H 0.857 . 2 331 68 68 VAL C C 175.255 . 1 332 68 68 VAL CA C 59.916 . 1 333 68 68 VAL CB C 32.229 . 1 334 68 68 VAL CG1 C 21.020 . 1 335 68 68 VAL CG2 C 20.184 . 1 336 68 68 VAL N N 121.036 . 1 337 69 69 PRO C C 177.494 . 1 338 69 69 PRO CA C 63.246 . 1 339 69 69 PRO CB C 31.634 . 1 340 70 70 SER H H 8.402 . 1 341 70 70 SER C C 172.881 . 1 342 70 70 SER CA C 56.807 . 1 343 70 70 SER CB C 63.403 . 1 344 70 70 SER N N 117.420 . 1 345 73 73 PRO C C 177.762 . 1 346 73 73 PRO CA C 63.000 . 1 347 73 73 PRO CB C 31.595 . 1 348 74 74 VAL H H 8.187 . 1 349 74 74 VAL HG1 H 0.919 . 2 350 74 74 VAL HG2 H 0.929 . 2 351 74 74 VAL C C 177.459 . 1 352 74 74 VAL CA C 62.384 . 1 353 74 74 VAL CB C 32.410 . 1 354 74 74 VAL CG1 C 21.015 . 1 355 74 74 VAL CG2 C 20.347 . 1 356 74 74 VAL N N 119.837 . 1 357 75 75 GLY H H 8.430 . 1 358 75 75 GLY C C 174.507 . 1 359 75 75 GLY CA C 45.145 . 1 360 75 75 GLY N N 112.072 . 1 361 76 76 LYS H H 8.207 . 1 362 76 76 LYS C C 177.041 . 1 363 76 76 LYS CA C 56.142 . 1 364 76 76 LYS CB C 32.895 . 1 365 76 76 LYS N N 121.004 . 1 366 77 77 ALA H H 8.431 . 1 367 77 77 ALA C C 178.111 . 1 368 77 77 ALA CA C 52.860 . 1 369 77 77 ALA CB C 18.986 . 1 370 77 77 ALA N N 124.982 . 1 371 79 79 LEU HD1 H 0.370 . 2 372 79 79 LEU HD2 H 0.113 . 2 373 79 79 LEU CD1 C 24.628 . 1 374 79 79 LEU CD2 C 23.494 . 1 375 81 81 ASP H H 7.783 . 1 376 81 81 ASP C C 177.906 . 1 377 81 81 ASP CA C 55.828 . 1 378 81 81 ASP CB C 40.359 . 1 379 81 81 ASP N N 119.416 . 1 380 82 82 GLY H H 8.798 . 1 381 82 82 GLY C C 172.007 . 1 382 82 82 GLY CA C 45.403 . 1 383 82 82 GLY N N 107.560 . 1 384 83 83 ALA H H 9.377 . 1 385 83 83 ALA C C 177.344 . 1 386 83 83 ALA CA C 50.920 . 1 387 83 83 ALA CB C 19.604 . 1 388 83 83 ALA N N 122.533 . 1 389 84 84 TYR H H 9.506 . 1 390 84 84 TYR C C 175.579 . 1 391 84 84 TYR CA C 57.131 . 1 392 84 84 TYR CB C 42.788 . 1 393 84 84 TYR N N 122.717 . 1 394 85 85 ARG H H 9.170 . 1 395 85 85 ARG C C 175.587 . 1 396 85 85 ARG CA C 55.330 . 1 397 85 85 ARG CB C 32.676 . 1 398 85 85 ARG N N 116.594 . 1 399 86 86 ILE H H 8.816 . 1 400 86 86 ILE HD1 H 0.689 . 1 401 86 86 ILE C C 176.096 . 1 402 86 86 ILE CA C 61.131 . 1 403 86 86 ILE CB C 38.654 . 1 404 86 86 ILE CD1 C 15.045 . 1 405 86 86 ILE N N 121.076 . 1 406 87 87 LYS H H 9.562 . 1 407 87 87 LYS C C 174.688 . 1 408 87 87 LYS CA C 54.547 . 1 409 87 87 LYS CB C 35.732 . 1 410 87 87 LYS N N 126.301 . 1 411 88 88 GLN H H 9.180 . 1 412 88 88 GLN HE21 H 7.481 . 2 413 88 88 GLN HE22 H 6.757 . 2 414 88 88 GLN C C 176.135 . 1 415 88 88 GLN CA C 54.389 . 1 416 88 88 GLN CB C 32.781 . 1 417 88 88 GLN N N 121.343 . 1 418 88 88 GLN NE2 N 110.940 . 1 419 89 89 LYS H H 9.184 . 1 420 89 89 LYS C C 176.300 . 1 421 89 89 LYS CA C 57.509 . 1 422 89 89 LYS CB C 32.282 . 1 423 89 89 LYS N N 131.180 . 1 424 90 90 GLY H H 7.976 . 1 425 90 90 GLY C C 175.100 . 1 426 90 90 GLY CA C 44.353 . 1 427 90 90 GLY N N 115.574 . 1 428 91 91 ILE H H 8.412 . 1 429 91 91 ILE HD1 H 0.817 . 1 430 91 91 ILE C C 176.607 . 1 431 91 91 ILE CA C 58.446 . 1 432 91 91 ILE CB C 37.677 . 1 433 91 91 ILE CD1 C 12.854 . 1 434 91 91 ILE N N 120.578 . 1 435 92 92 LEU H H 8.300 . 1 436 92 92 LEU HD1 H 0.817 . 2 437 92 92 LEU HD2 H 0.791 . 2 438 92 92 LEU C C 177.453 . 1 439 92 92 LEU CA C 54.556 . 1 440 92 92 LEU CB C 41.478 . 1 441 92 92 LEU CD1 C 24.951 . 1 442 92 92 LEU CD2 C 22.487 . 1 443 92 92 LEU N N 118.690 . 1 444 93 93 GLY H H 7.405 . 1 445 93 93 GLY C C 174.004 . 1 446 93 93 GLY CA C 44.548 . 1 447 93 93 GLY N N 107.203 . 1 448 94 94 TYR H H 8.964 . 1 449 94 94 TYR C C 177.338 . 1 450 94 94 TYR CA C 58.629 . 1 451 94 94 TYR CB C 40.670 . 1 452 94 94 TYR N N 120.715 . 1 453 95 95 SER H H 8.603 . 1 454 95 95 SER C C 174.208 . 1 455 95 95 SER CA C 57.526 . 1 456 95 95 SER CB C 65.490 . 1 457 95 95 SER N N 115.389 . 1 458 96 96 GLN H H 9.368 . 1 459 96 96 GLN CA C 56.214 . 1 460 96 96 GLN CB C 28.207 . 1 461 96 96 GLN N N 125.159 . 1 462 97 97 ILE H H 8.646 . 1 463 97 97 ILE HD1 H 0.753 . 1 464 97 97 ILE C C 175.406 . 1 465 97 97 ILE CA C 60.743 . 1 466 97 97 ILE CB C 38.883 . 1 467 97 97 ILE CD1 C 14.891 . 1 468 97 97 ILE N N 119.920 . 1 469 98 98 GLY H H 7.696 . 1 470 98 98 GLY C C 171.754 . 1 471 98 98 GLY CA C 46.304 . 1 472 98 98 GLY N N 107.772 . 1 473 99 99 ALA H H 9.138 . 1 474 99 99 ALA C C 176.061 . 1 475 99 99 ALA CA C 50.975 . 1 476 99 99 ALA CB C 23.502 . 1 477 99 99 ALA N N 123.594 . 1 478 100 100 GLY H H 8.789 . 1 479 100 100 GLY C C 173.928 . 1 480 100 100 GLY CA C 46.905 . 1 481 100 100 GLY N N 104.159 . 1 482 101 101 VAL H H 8.390 . 1 483 101 101 VAL HG1 H 0.829 . 2 484 101 101 VAL HG2 H 0.902 . 2 485 101 101 VAL C C 175.575 . 1 486 101 101 VAL CA C 59.960 . 1 487 101 101 VAL CB C 36.539 . 1 488 101 101 VAL CG1 C 21.903 . 1 489 101 101 VAL CG2 C 22.116 . 1 490 101 101 VAL N N 115.725 . 1 491 102 102 TYR H H 10.090 . 1 492 102 102 TYR C C 175.713 . 1 493 102 102 TYR CA C 57.449 . 1 494 102 102 TYR CB C 41.243 . 1 495 102 102 TYR N N 134.432 . 1 496 103 103 LYS H H 8.975 . 1 497 103 103 LYS C C 175.474 . 1 498 103 103 LYS CA C 56.447 . 1 499 103 103 LYS CB C 36.408 . 1 500 103 103 LYS N N 127.768 . 1 501 104 104 GLU H H 9.303 . 1 502 104 104 GLU C C 177.314 . 1 503 104 104 GLU CA C 56.763 . 1 504 104 104 GLU CB C 27.964 . 1 505 104 104 GLU N N 126.073 . 1 506 105 105 GLY H H 8.586 . 1 507 105 105 GLY C C 174.420 . 1 508 105 105 GLY CA C 45.847 . 1 509 105 105 GLY N N 104.651 . 1 510 106 106 THR H H 7.478 . 1 511 106 106 THR C C 172.846 . 1 512 106 106 THR CA C 60.955 . 1 513 106 106 THR CB C 71.878 . 1 514 106 106 THR N N 117.019 . 1 515 107 107 PHE H H 9.007 . 1 516 107 107 PHE C C 173.267 . 1 517 107 107 PHE CA C 57.375 . 1 518 107 107 PHE CB C 40.046 . 1 519 107 107 PHE N N 126.127 . 1 520 108 108 HIS H H 7.972 . 1 521 108 108 HIS C C 174.178 . 1 522 108 108 HIS CA C 55.778 . 1 523 108 108 HIS CB C 30.587 . 1 524 108 108 HIS N N 126.799 . 1 525 109 109 THR H H 8.946 . 1 526 109 109 THR HG1 H 6.637 . 1 527 109 109 THR C C 173.754 . 1 528 109 109 THR CA C 60.602 . 1 529 109 109 THR CB C 67.918 . 1 530 109 109 THR N N 116.641 . 1 531 110 110 MET H H 8.638 . 1 532 110 110 MET HE H 2.435 . 1 533 110 110 MET C C 177.998 . 1 534 110 110 MET CA C 55.200 . 1 535 110 110 MET CB C 33.671 . 1 536 110 110 MET CE C 19.262 . 1 537 110 110 MET N N 116.709 . 1 538 111 111 TRP H H 7.426 . 1 539 111 111 TRP HE1 H 10.239 . 1 540 111 111 TRP C C 178.725 . 1 541 111 111 TRP CA C 61.379 . 1 542 111 111 TRP CB C 27.279 . 1 543 111 111 TRP N N 125.294 . 1 544 111 111 TRP NE1 N 128.691 . 1 545 112 112 HIS H H 9.145 . 1 546 112 112 HIS C C 175.936 . 1 547 112 112 HIS CA C 58.899 . 1 548 112 112 HIS CB C 28.972 . 1 549 112 112 HIS N N 111.409 . 1 550 113 113 VAL H H 7.044 . 1 551 113 113 VAL HG1 H 0.675 . 2 552 113 113 VAL HG2 H 0.835 . 2 553 113 113 VAL C C 176.295 . 1 554 113 113 VAL CA C 65.278 . 1 555 113 113 VAL CB C 30.980 . 1 556 113 113 VAL CG1 C 23.051 . 1 557 113 113 VAL CG2 C 22.633 . 1 558 113 113 VAL N N 119.200 . 1 559 114 114 THR H H 6.258 . 1 560 114 114 THR HG1 H 4.888 . 1 561 114 114 THR CA C 60.972 . 1 562 114 114 THR CB C 69.811 . 1 563 114 114 THR N N 100.665 . 1 564 115 115 ARG H H 8.904 . 1 565 115 115 ARG C C 176.193 . 1 566 115 115 ARG CA C 56.335 . 1 567 115 115 ARG CB C 31.507 . 1 568 115 115 ARG N N 120.963 . 1 569 116 116 GLY H H 6.809 . 1 570 116 116 GLY C C 173.731 . 1 571 116 116 GLY CA C 44.962 . 1 572 116 116 GLY N N 100.910 . 1 573 117 117 ALA H H 7.333 . 1 574 117 117 ALA C C 178.516 . 1 575 117 117 ALA CA C 52.264 . 1 576 117 117 ALA CB C 19.398 . 1 577 117 117 ALA N N 120.615 . 1 578 118 118 VAL H H 8.421 . 1 579 118 118 VAL HG1 H 0.950 . 2 580 118 118 VAL HG2 H 1.057 . 2 581 118 118 VAL C C 174.718 . 1 582 118 118 VAL CA C 58.428 . 1 583 118 118 VAL CB C 31.917 . 1 584 118 118 VAL CG1 C 21.591 . 1 585 118 118 VAL CG2 C 22.217 . 1 586 118 118 VAL N N 120.310 . 1 587 119 119 LEU H H 7.921 . 1 588 119 119 LEU HD1 H -0.463 . 2 589 119 119 LEU HD2 H 0.362 . 2 590 119 119 LEU C C 176.670 . 1 591 119 119 LEU CA C 52.937 . 1 592 119 119 LEU CB C 44.403 . 1 593 119 119 LEU CD1 C 25.461 . 1 594 119 119 LEU CD2 C 24.326 . 1 595 119 119 LEU N N 122.335 . 1 596 120 120 MET H H 8.260 . 1 597 120 120 MET HA H 4.313 . 1 598 120 120 MET HB2 H 1.898 . 2 599 120 120 MET HB3 H 1.940 . 2 600 120 120 MET HG2 H 2.355 . 2 601 120 120 MET HG3 H 2.485 . 2 602 120 120 MET HE H 1.826 . 1 603 120 120 MET CB C 34.262 . 1 604 120 120 MET CG C 32.005 . 1 605 120 120 MET CE C 16.113 . 1 606 120 120 MET N N 116.682 . 1 607 121 121 HIS H H 8.821 . 1 608 121 121 HIS C C 175.263 . 1 609 121 121 HIS CA C 56.430 . 1 610 121 121 HIS CB C 32.123 . 1 611 121 121 HIS N N 119.848 . 1 612 122 122 LYS H H 9.511 . 1 613 122 122 LYS C C 177.400 . 1 614 122 122 LYS CA C 57.092 . 1 615 122 122 LYS CB C 29.525 . 1 616 122 122 LYS N N 128.348 . 1 617 123 123 GLY H H 8.780 . 1 618 123 123 GLY C C 174.443 . 1 619 123 123 GLY CA C 45.310 . 1 620 123 123 GLY N N 104.334 . 1 621 124 124 LYS H H 7.884 . 1 622 124 124 LYS C C 175.658 . 1 623 124 124 LYS CA C 55.025 . 1 624 124 124 LYS CB C 33.198 . 1 625 124 124 LYS N N 121.861 . 1 626 125 125 ARG H H 8.408 . 1 627 125 125 ARG C C 177.103 . 1 628 125 125 ARG CA C 56.187 . 1 629 125 125 ARG CB C 31.811 . 1 630 125 125 ARG N N 123.381 . 1 631 126 126 ILE H H 9.392 . 1 632 126 126 ILE HD1 H 0.500 . 1 633 126 126 ILE C C 175.636 . 1 634 126 126 ILE CA C 61.145 . 1 635 126 126 ILE CB C 39.048 . 1 636 126 126 ILE CD1 C 13.344 . 1 637 126 126 ILE N N 125.675 . 1 638 127 127 GLU H H 8.656 . 1 639 127 127 GLU C C 175.572 . 1 640 127 127 GLU CA C 54.564 . 1 641 127 127 GLU CB C 29.392 . 1 642 127 127 GLU N N 125.106 . 1 643 129 129 SER HG H 4.287 . 1 644 129 129 SER C C 174.227 . 1 645 129 129 SER CA C 59.132 . 1 646 129 129 SER CB C 65.312 . 1 647 130 130 TRP H H 7.872 . 1 648 130 130 TRP HE1 H 10.132 . 1 649 130 130 TRP C C 173.323 . 1 650 130 130 TRP CA C 58.046 . 1 651 130 130 TRP CB C 30.110 . 1 652 130 130 TRP N N 123.643 . 1 653 130 130 TRP NE1 N 129.868 . 1 654 131 131 ALA H H 7.125 . 1 655 131 131 ALA C C 175.239 . 1 656 131 131 ALA CA C 51.751 . 1 657 131 131 ALA CB C 22.736 . 1 658 131 131 ALA N N 125.303 . 1 659 132 132 ASP H H 7.478 . 1 660 132 132 ASP C C 176.939 . 1 661 132 132 ASP CA C 53.270 . 1 662 132 132 ASP CB C 43.930 . 1 663 132 132 ASP N N 117.019 . 1 664 133 133 VAL H H 8.319 . 1 665 133 133 VAL HG1 H 0.150 . 2 666 133 133 VAL HG2 H -0.150 . 2 667 133 133 VAL C C 177.366 . 1 668 133 133 VAL CA C 65.864 . 1 669 133 133 VAL CB C 30.649 . 1 670 133 133 VAL CG1 C 19.990 . 1 671 133 133 VAL CG2 C 19.930 . 1 672 133 133 VAL N N 125.305 . 1 673 134 134 LYS H H 7.707 . 1 674 134 134 LYS C C 178.941 . 1 675 134 134 LYS CA C 59.541 . 1 676 134 134 LYS CB C 31.672 . 1 677 134 134 LYS N N 120.649 . 1 678 135 135 LYS H H 7.589 . 1 679 135 135 LYS C C 176.980 . 1 680 135 135 LYS CA C 57.092 . 1 681 135 135 LYS CB C 33.285 . 1 682 135 135 LYS N N 115.496 . 1 683 136 136 ASP H H 7.989 . 1 684 136 136 ASP C C 175.653 . 1 685 136 136 ASP CA C 54.359 . 1 686 136 136 ASP CB C 37.604 . 1 687 136 136 ASP N N 116.809 . 1 688 137 137 LEU H H 7.761 . 1 689 137 137 LEU HD1 H 0.201 . 2 690 137 137 LEU HD2 H 1.078 . 2 691 137 137 LEU C C 175.118 . 1 692 137 137 LEU CA C 54.467 . 1 693 137 137 LEU CB C 46.512 . 1 694 137 137 LEU CD1 C 25.509 . 1 695 137 137 LEU CD2 C 22.394 . 1 696 137 137 LEU N N 117.085 . 1 697 138 138 ILE H H 8.631 . 1 698 138 138 ILE HD1 H 0.720 . 1 699 138 138 ILE C C 172.151 . 1 700 138 138 ILE CA C 60.392 . 1 701 138 138 ILE CB C 41.626 . 1 702 138 138 ILE CD1 C 14.947 . 1 703 138 138 ILE N N 117.920 . 1 704 139 139 SER H H 10.014 . 1 705 139 139 SER C C 174.585 . 1 706 139 139 SER CA C 57.041 . 1 707 139 139 SER CB C 67.794 . 1 708 139 139 SER N N 120.911 . 1 709 140 140 TYR H H 9.434 . 1 710 140 140 TYR C C 176.448 . 1 711 140 140 TYR CA C 57.366 . 1 712 140 140 TYR CB C 41.005 . 1 713 140 140 TYR N N 120.343 . 1 714 141 141 GLY H H 8.438 . 1 715 141 141 GLY C C 173.853 . 1 716 141 141 GLY CA C 46.067 . 1 717 141 141 GLY N N 112.307 . 1 718 142 142 GLY H H 7.476 . 1 719 142 142 GLY C C 173.376 . 1 720 142 142 GLY CA C 44.472 . 1 721 142 142 GLY N N 107.578 . 1 722 143 143 GLY H H 8.367 . 1 723 143 143 GLY C C 173.011 . 1 724 143 143 GLY CA C 43.928 . 1 725 143 143 GLY N N 105.755 . 1 726 144 144 TRP H H 8.013 . 1 727 144 144 TRP HE1 H 10.655 . 1 728 144 144 TRP C C 179.015 . 1 729 144 144 TRP CA C 59.983 . 1 730 144 144 TRP CB C 29.717 . 1 731 144 144 TRP N N 119.398 . 1 732 144 144 TRP NE1 N 130.779 . 1 733 145 145 LYS H H 11.388 . 1 734 145 145 LYS C C 177.583 . 1 735 145 145 LYS CA C 54.198 . 1 736 145 145 LYS CB C 34.922 . 1 737 145 145 LYS N N 127.239 . 1 738 146 146 LEU H H 5.842 . 1 739 146 146 LEU HD1 H 0.418 . 2 740 146 146 LEU HD2 H -0.081 . 2 741 146 146 LEU C C 177.962 . 1 742 146 146 LEU CA C 55.294 . 1 743 146 146 LEU CB C 38.844 . 1 744 146 146 LEU CD1 C 24.712 . 1 745 146 146 LEU CD2 C 20.830 . 1 746 146 146 LEU N N 117.331 . 1 747 147 147 GLU H H 9.137 . 1 748 147 147 GLU C C 177.813 . 1 749 147 147 GLU CA C 56.067 . 1 750 147 147 GLU CB C 32.477 . 1 751 147 147 GLU N N 120.679 . 1 752 148 148 GLY H H 7.737 . 1 753 148 148 GLY C C 173.596 . 1 754 148 148 GLY CA C 46.572 . 1 755 148 148 GLY N N 108.928 . 1 756 149 149 GLU H H 8.778 . 1 757 149 149 GLU C C 176.088 . 1 758 149 149 GLU CA C 54.544 . 1 759 149 149 GLU CB C 32.087 . 1 760 149 149 GLU N N 125.431 . 1 761 150 150 TRP H H 9.492 . 1 762 150 150 TRP HE1 H 10.663 . 1 763 150 150 TRP C C 175.394 . 1 764 150 150 TRP CA C 59.394 . 1 765 150 150 TRP CB C 27.694 . 1 766 150 150 TRP N N 129.539 . 1 767 150 150 TRP NE1 N 131.330 . 1 768 151 151 LYS H H 7.342 . 1 769 151 151 LYS C C 173.707 . 1 770 151 151 LYS CA C 53.896 . 1 771 151 151 LYS CB C 33.185 . 1 772 151 151 LYS N N 130.080 . 1 773 152 152 GLU H H 7.520 . 1 774 152 152 GLU C C 177.820 . 1 775 152 152 GLU CA C 57.624 . 1 776 152 152 GLU CB C 28.808 . 1 777 152 152 GLU N N 121.134 . 1 778 153 153 GLY H H 7.877 . 1 779 153 153 GLY C C 174.929 . 1 780 153 153 GLY CA C 45.126 . 1 781 153 153 GLY N N 112.956 . 1 782 154 154 GLU H H 7.888 . 1 783 154 154 GLU C C 178.104 . 1 784 154 154 GLU CA C 56.330 . 1 785 154 154 GLU CB C 30.049 . 1 786 154 154 GLU N N 119.757 . 1 787 155 155 GLU C C 176.332 . 1 788 155 155 GLU CA C 57.259 . 1 789 155 155 GLU CB C 31.415 . 1 790 156 156 VAL H H 8.815 . 1 791 156 156 VAL HG1 H 0.961 . 2 792 156 156 VAL HG2 H 0.418 . 2 793 156 156 VAL C C 175.639 . 1 794 156 156 VAL CA C 58.758 . 1 795 156 156 VAL CB C 35.717 . 1 796 156 156 VAL CG1 C 23.092 . 1 797 156 156 VAL CG2 C 18.416 . 1 798 156 156 VAL N N 109.669 . 1 799 157 157 GLN H H 9.084 . 1 800 157 157 GLN C C 176.745 . 1 801 157 157 GLN CA C 53.863 . 1 802 157 157 GLN CB C 29.762 . 1 803 157 157 GLN N N 116.392 . 1 804 158 158 VAL H H 8.896 . 1 805 158 158 VAL HG1 H 0.848 . 2 806 158 158 VAL HG2 H 0.232 . 2 807 158 158 VAL C C 175.316 . 1 808 158 158 VAL CA C 61.477 . 1 809 158 158 VAL CB C 31.391 . 1 810 158 158 VAL CG1 C 22.614 . 1 811 158 158 VAL CG2 C 19.585 . 1 812 158 158 VAL N N 121.041 . 1 813 159 159 LEU H H 8.280 . 1 814 159 159 LEU HD1 H 0.689 . 2 815 159 159 LEU HD2 H 0.675 . 2 816 159 159 LEU C C 173.643 . 1 817 159 159 LEU CA C 53.179 . 1 818 159 159 LEU CB C 39.144 . 1 819 159 159 LEU CD1 C 23.629 . 1 820 159 159 LEU CD2 C 25.370 . 1 821 159 159 LEU N N 131.624 . 1 822 160 160 ALA H H 7.798 . 1 823 160 160 ALA C C 179.069 . 1 824 160 160 ALA CA C 52.516 . 1 825 160 160 ALA CB C 16.726 . 1 826 160 160 ALA N N 123.063 . 1 827 161 161 LEU H H 7.838 . 1 828 161 161 LEU HD1 H 0.743 . 2 829 161 161 LEU HD2 H 0.556 . 2 830 161 161 LEU C C 175.504 . 1 831 161 161 LEU CA C 52.168 . 1 832 161 161 LEU CB C 38.848 . 1 833 161 161 LEU CD1 C 26.061 . 1 834 161 161 LEU CD2 C 25.287 . 1 835 161 161 LEU N N 129.664 . 1 836 162 162 GLU H H 7.987 . 1 837 162 162 GLU C C 176.904 . 1 838 162 162 GLU CA C 54.846 . 1 839 162 162 GLU CB C 29.629 . 1 840 162 162 GLU N N 120.301 . 1 841 163 163 PRO C C 178.600 . 1 842 163 163 PRO CA C 63.797 . 1 843 163 163 PRO CB C 31.636 . 1 844 164 164 GLY H H 8.890 . 1 845 164 164 GLY C C 174.128 . 1 846 164 164 GLY CA C 45.905 . 1 847 164 164 GLY N N 111.390 . 1 848 165 165 LYS H H 7.748 . 1 849 165 165 LYS C C 177.003 . 1 850 165 165 LYS CA C 53.747 . 1 851 165 165 LYS CB C 35.003 . 1 852 165 165 LYS N N 118.153 . 1 853 166 166 ASN H H 8.753 . 1 854 166 166 ASN HD21 H 7.068 . 2 855 166 166 ASN HD22 H 7.710 . 2 856 166 166 ASN C C 174.540 . 1 857 166 166 ASN CA C 52.401 . 1 858 166 166 ASN CB C 36.257 . 1 859 166 166 ASN N N 120.270 . 1 860 166 166 ASN ND2 N 112.854 . 1 861 167 167 PRO C C 175.435 . 1 862 167 167 PRO CA C 63.809 . 1 863 167 167 PRO CB C 31.247 . 1 864 168 168 ARG H H 7.881 . 1 865 168 168 ARG C C 172.844 . 1 866 168 168 ARG CA C 55.388 . 1 867 168 168 ARG CB C 33.399 . 1 868 168 168 ARG N N 122.982 . 1 869 169 169 ALA H H 8.492 . 1 870 169 169 ALA C C 177.504 . 1 871 169 169 ALA CA C 50.426 . 1 872 169 169 ALA CB C 19.823 . 1 873 169 169 ALA N N 126.914 . 1 874 170 170 VAL H H 8.449 . 1 875 170 170 VAL HG1 H 0.797 . 2 876 170 170 VAL HG2 H 0.909 . 2 877 170 170 VAL C C 174.560 . 1 878 170 170 VAL CA C 61.814 . 1 879 170 170 VAL CB C 33.817 . 1 880 170 170 VAL CG1 C 22.521 . 1 881 170 170 VAL CG2 C 21.044 . 1 882 170 170 VAL N N 122.053 . 1 883 171 171 GLN H H 9.370 . 1 884 171 171 GLN C C 174.334 . 1 885 171 171 GLN CA C 54.400 . 1 886 171 171 GLN CB C 30.968 . 1 887 171 171 GLN N N 129.880 . 1 888 172 172 THR H H 9.106 . 1 889 172 172 THR HG1 H 6.174 . 1 890 172 172 THR C C 171.373 . 1 891 172 172 THR CA C 60.663 . 1 892 172 172 THR CB C 70.489 . 1 893 172 172 THR N N 117.396 . 1 894 173 173 LYS H H 7.956 . 1 895 173 173 LYS C C 174.147 . 1 896 173 173 LYS CA C 53.075 . 1 897 173 173 LYS CB C 32.211 . 1 898 173 173 LYS N N 127.433 . 1 899 174 174 PRO C C 179.171 . 1 900 175 175 GLY H H 8.669 . 1 901 175 175 GLY C C 173.176 . 1 902 175 175 GLY CA C 43.346 . 1 903 175 175 GLY N N 107.331 . 1 904 176 176 LEU H H 8.561 . 1 905 176 176 LEU HD1 H 0.924 . 2 906 176 176 LEU HD2 H 1.022 . 2 907 176 176 LEU C C 176.252 . 1 908 176 176 LEU CA C 54.271 . 1 909 176 176 LEU CB C 46.561 . 1 910 176 176 LEU CD1 C 25.455 . 1 911 176 176 LEU CD2 C 24.559 . 1 912 176 176 LEU N N 117.403 . 1 913 177 177 PHE H H 9.447 . 1 914 177 177 PHE C C 176.576 . 1 915 177 177 PHE CA C 53.325 . 1 916 177 177 PHE CB C 39.220 . 1 917 177 177 PHE N N 119.142 . 1 918 178 178 LYS H H 9.252 . 1 919 178 178 LYS C C 177.014 . 1 920 178 178 LYS CA C 55.933 . 1 921 178 178 LYS CB C 31.850 . 1 922 178 178 LYS N N 122.467 . 1 923 179 179 THR H H 8.049 . 1 924 179 179 THR HG1 H 6.114 . 1 925 179 179 THR C C 176.117 . 1 926 179 179 THR CA C 59.964 . 1 927 179 179 THR CB C 72.252 . 1 928 179 179 THR N N 115.155 . 1 929 180 180 ASN C C 176.004 . 1 930 180 180 ASN CA C 55.133 . 1 931 180 180 ASN CB C 37.213 . 1 932 181 181 ALA H H 8.341 . 1 933 181 181 ALA C C 177.328 . 1 934 181 181 ALA CA C 51.689 . 1 935 181 181 ALA CB C 19.432 . 1 936 181 181 ALA N N 122.050 . 1 937 182 182 GLY H H 7.488 . 1 938 182 182 GLY C C 174.632 . 1 939 182 182 GLY CA C 44.560 . 1 940 182 182 GLY N N 107.872 . 1 941 183 183 THR H H 8.703 . 1 942 183 183 THR C C 175.185 . 1 943 183 183 THR CA C 61.589 . 1 944 183 183 THR CB C 70.938 . 1 945 183 183 THR N N 116.595 . 1 946 184 184 ILE H H 9.096 . 1 947 184 184 ILE HD1 H 0.889 . 1 948 184 184 ILE C C 175.703 . 1 949 184 184 ILE CA C 60.054 . 1 950 184 184 ILE CB C 42.659 . 1 951 184 184 ILE CD1 C 14.200 . 1 952 184 184 ILE N N 123.398 . 1 953 185 185 GLY H H 9.110 . 1 954 185 185 GLY C C 172.577 . 1 955 185 185 GLY CA C 46.608 . 1 956 185 185 GLY N N 111.487 . 1 957 186 186 ALA H H 7.027 . 1 958 186 186 ALA C C 176.406 . 1 959 186 186 ALA CA C 50.261 . 1 960 186 186 ALA CB C 19.975 . 1 961 186 186 ALA N N 123.555 . 1 962 187 187 VAL H H 9.219 . 1 963 187 187 VAL HG1 H 0.664 . 2 964 187 187 VAL HG2 H 0.825 . 2 965 187 187 VAL C C 175.719 . 1 966 187 187 VAL CA C 59.099 . 1 967 187 187 VAL CB C 33.105 . 1 968 187 187 VAL CG1 C 22.054 . 1 969 187 187 VAL CG2 C 19.984 . 1 970 187 187 VAL N N 116.461 . 1 971 188 188 SER H H 9.724 . 1 972 188 188 SER C C 174.177 . 1 973 188 188 SER CA C 54.874 . 1 974 188 188 SER CB C 62.360 . 1 975 188 188 SER N N 127.219 . 1 976 189 189 LEU H H 6.944 . 1 977 189 189 LEU HD1 H 0.731 . 2 978 189 189 LEU HD2 H 0.708 . 2 979 189 189 LEU C C 175.673 . 1 980 189 189 LEU CA C 53.331 . 1 981 189 189 LEU CB C 46.549 . 1 982 189 189 LEU CD1 C 26.276 . 1 983 189 189 LEU CD2 C 23.469 . 1 984 189 189 LEU N N 118.748 . 1 985 190 190 ASP H H 8.769 . 1 986 190 190 ASP C C 174.620 . 1 987 190 190 ASP CA C 53.305 . 1 988 190 190 ASP CB C 41.768 . 1 989 190 190 ASP N N 125.657 . 1 990 191 191 PHE H H 7.378 . 1 991 191 191 PHE C C 175.199 . 1 992 191 191 PHE CA C 55.789 . 1 993 191 191 PHE CB C 42.202 . 1 994 191 191 PHE N N 122.948 . 1 995 192 192 SER H H 9.366 . 1 996 192 192 SER HG H 6.327 . 1 997 192 192 SER CA C 58.019 . 1 998 192 192 SER CB C 63.378 . 1 999 192 192 SER N N 114.285 . 1 1000 194 194 GLY C C 176.915 . 1 1001 194 194 GLY CA C 45.261 . 1 1002 195 195 THR H H 12.200 . 1 1003 195 195 THR HG1 H 6.324 . 1 1004 195 195 THR C C 175.659 . 1 1005 195 195 THR CA C 64.790 . 1 1006 195 195 THR CB C 69.236 . 1 1007 195 195 THR N N 119.714 . 1 1008 196 196 SER H H 13.087 . 1 1009 196 196 SER C C 172.867 . 1 1010 196 196 SER CA C 59.657 . 1 1011 196 196 SER CB C 68.024 . 1 1012 196 196 SER N N 130.630 . 1 1013 197 197 GLY H H 10.195 . 1 1014 197 197 GLY C C 173.096 . 1 1015 197 197 GLY CA C 44.597 . 1 1016 197 197 GLY N N 112.205 . 1 1017 198 198 SER H H 8.504 . 1 1018 198 198 SER HG H 5.972 . 1 1019 198 198 SER CA C 59.973 . 1 1020 198 198 SER CB C 61.772 . 1 1021 198 198 SER N N 115.961 . 1 1022 199 199 PRO C C 174.036 . 1 1023 199 199 PRO CA C 63.142 . 1 1024 199 199 PRO CB C 32.279 . 1 1025 200 200 ILE H H 8.400 . 1 1026 200 200 ILE HD1 H 0.701 . 1 1027 200 200 ILE C C 176.606 . 1 1028 200 200 ILE CA C 60.377 . 1 1029 200 200 ILE CB C 37.704 . 1 1030 200 200 ILE CD1 C 15.118 . 1 1031 200 200 ILE N N 119.711 . 1 1032 201 201 ILE H H 9.846 . 1 1033 201 201 ILE HD1 H 0.842 . 1 1034 201 201 ILE C C 176.163 . 1 1035 201 201 ILE CA C 60.409 . 1 1036 201 201 ILE CB C 42.245 . 1 1037 201 201 ILE CD1 C 15.243 . 1 1038 201 201 ILE N N 125.963 . 1 1039 202 202 ASP H H 8.865 . 1 1040 202 202 ASP C C 178.997 . 1 1041 202 202 ASP CA C 52.213 . 1 1042 202 202 ASP CB C 42.720 . 1 1043 202 202 ASP N N 122.065 . 1 1044 203 203 LYS H H 7.980 . 1 1045 203 203 LYS C C 178.991 . 1 1046 203 203 LYS CA C 57.952 . 1 1047 203 203 LYS CB C 31.282 . 1 1048 203 203 LYS N N 115.843 . 1 1049 204 204 LYS H H 7.784 . 1 1050 204 204 LYS C C 177.772 . 1 1051 204 204 LYS CA C 55.695 . 1 1052 204 204 LYS CB C 31.283 . 1 1053 204 204 LYS N N 118.160 . 1 1054 205 205 GLY H H 8.726 . 1 1055 205 205 GLY C C 174.581 . 1 1056 205 205 GLY CA C 45.755 . 1 1057 205 205 GLY N N 109.443 . 1 1058 206 206 LYS H H 8.510 . 1 1059 206 206 LYS C C 176.298 . 1 1060 206 206 LYS CA C 54.207 . 1 1061 206 206 LYS CB C 31.130 . 1 1062 206 206 LYS N N 119.625 . 1 1063 207 207 VAL H H 9.106 . 1 1064 207 207 VAL HG1 H 1.021 . 2 1065 207 207 VAL HG2 H 0.913 . 2 1066 207 207 VAL C C 177.560 . 1 1067 207 207 VAL CA C 62.691 . 1 1068 207 207 VAL CB C 30.300 . 1 1069 207 207 VAL CG1 C 24.115 . 1 1070 207 207 VAL CG2 C 22.365 . 1 1071 207 207 VAL N N 123.120 . 1 1072 208 208 VAL H H 9.038 . 1 1073 208 208 VAL HG1 H 0.876 . 2 1074 208 208 VAL HG2 H 0.679 . 2 1075 208 208 VAL C C 175.408 . 1 1076 208 208 VAL CA C 60.500 . 1 1077 208 208 VAL CB C 30.010 . 1 1078 208 208 VAL CG1 C 22.765 . 1 1079 208 208 VAL CG2 C 19.421 . 1 1080 208 208 VAL N N 120.501 . 1 1081 209 209 GLY H H 7.552 . 1 1082 209 209 GLY C C 170.504 . 1 1083 209 209 GLY CA C 45.074 . 1 1084 209 209 GLY N N 104.406 . 1 1085 210 210 LEU H H 9.315 . 1 1086 210 210 LEU HD1 H 1.029 . 2 1087 210 210 LEU HD2 H 0.816 . 2 1088 210 210 LEU C C 176.866 . 1 1089 210 210 LEU CA C 53.477 . 1 1090 210 210 LEU CB C 44.237 . 1 1091 210 210 LEU CD1 C 26.594 . 1 1092 210 210 LEU CD2 C 21.621 . 1 1093 210 210 LEU N N 116.749 . 1 1094 211 211 TYR H H 8.805 . 1 1095 211 211 TYR C C 175.398 . 1 1096 211 211 TYR CA C 58.441 . 1 1097 211 211 TYR CB C 41.028 . 1 1098 211 211 TYR N N 121.034 . 1 1099 212 212 GLY H H 8.115 . 1 1100 212 212 GLY C C 172.822 . 1 1101 212 212 GLY CA C 46.525 . 1 1102 212 212 GLY N N 112.831 . 1 1103 213 213 ASN H H 9.511 . 1 1104 213 213 ASN C C 174.870 . 1 1105 213 213 ASN CA C 52.940 . 1 1106 213 213 ASN CB C 40.948 . 1 1107 213 213 ASN N N 122.619 . 1 1108 214 214 GLY H H 7.869 . 1 1109 214 214 GLY C C 172.019 . 1 1110 214 214 GLY CA C 46.870 . 1 1111 214 214 GLY N N 112.816 . 1 1112 215 215 VAL H H 8.410 . 1 1113 215 215 VAL HG1 H 0.489 . 2 1114 215 215 VAL HG2 H 0.557 . 2 1115 215 215 VAL C C 172.625 . 1 1116 215 215 VAL CA C 58.982 . 1 1117 215 215 VAL CB C 35.635 . 1 1118 215 215 VAL CG1 C 21.873 . 1 1119 215 215 VAL CG2 C 18.230 . 1 1120 215 215 VAL N N 111.633 . 1 1121 216 216 VAL H H 7.798 . 1 1122 216 216 VAL HG1 H 0.392 . 2 1123 216 216 VAL HG2 H 0.560 . 2 1124 216 216 VAL C C 178.148 . 1 1125 216 216 VAL CA C 60.523 . 1 1126 216 216 VAL CB C 32.628 . 1 1127 216 216 VAL CG1 C 20.225 . 1 1128 216 216 VAL CG2 C 22.163 . 1 1129 216 216 VAL N N 118.114 . 1 1130 217 217 THR H H 8.992 . 1 1131 217 217 THR HG1 H 5.127 . 1 1132 217 217 THR C C 177.924 . 1 1133 217 217 THR CA C 61.389 . 1 1134 217 217 THR CB C 70.852 . 1 1135 217 217 THR N N 117.850 . 1 1136 219 219 SER H H 7.938 . 1 1137 219 219 SER C C 175.554 . 1 1138 219 219 SER CA C 58.476 . 1 1139 219 219 SER CB C 63.385 . 1 1140 219 219 SER N N 111.213 . 1 1141 220 220 GLY H H 8.123 . 1 1142 220 220 GLY C C 174.196 . 1 1143 220 220 GLY CA C 44.906 . 1 1144 220 220 GLY N N 110.719 . 1 1145 221 221 ALA H H 7.268 . 1 1146 221 221 ALA C C 176.548 . 1 1147 221 221 ALA CA C 51.770 . 1 1148 221 221 ALA CB C 18.488 . 1 1149 221 221 ALA N N 123.931 . 1 1150 222 222 TYR H H 8.162 . 1 1151 222 222 TYR C C 175.036 . 1 1152 222 222 TYR CA C 58.043 . 1 1153 222 222 TYR CB C 39.754 . 1 1154 222 222 TYR N N 122.796 . 1 1155 223 223 VAL H H 7.957 . 1 1156 223 223 VAL HG1 H 0.209 . 2 1157 223 223 VAL HG2 H 0.492 . 2 1158 223 223 VAL C C 175.171 . 1 1159 223 223 VAL CA C 60.198 . 1 1160 223 223 VAL CB C 33.258 . 1 1161 223 223 VAL CG1 C 23.707 . 1 1162 223 223 VAL CG2 C 20.138 . 1 1163 223 223 VAL N N 125.985 . 1 1164 224 224 SER H H 8.507 . 1 1165 224 224 SER HG H 5.289 . 1 1166 224 224 SER C C 176.078 . 1 1167 224 224 SER CA C 55.947 . 1 1168 224 224 SER CB C 66.563 . 1 1169 224 224 SER N N 117.035 . 1 1170 225 225 ALA H H 9.539 . 1 1171 225 225 ALA C C 180.182 . 1 1172 225 225 ALA CA C 53.348 . 1 1173 225 225 ALA CB C 18.736 . 1 1174 225 225 ALA N N 129.675 . 1 1175 226 226 ILE H H 7.868 . 1 1176 226 226 ILE HD1 H -0.033 . 1 1177 226 226 ILE C C 174.938 . 1 1178 226 226 ILE CA C 62.123 . 1 1179 226 226 ILE CB C 35.317 . 1 1180 226 226 ILE CD1 C 12.387 . 1 1181 226 226 ILE N N 122.435 . 1 1182 227 227 ALA H H 7.464 . 1 1183 227 227 ALA C C 175.445 . 1 1184 227 227 ALA CA C 53.407 . 1 1185 227 227 ALA CB C 20.555 . 1 1186 227 227 ALA N N 130.323 . 1 1187 228 228 GLN H H 8.308 . 1 1188 228 228 GLN C C 174.675 . 1 1189 228 228 GLN CA C 53.260 . 1 1190 228 228 GLN CB C 33.316 . 1 1191 228 228 GLN N N 124.539 . 1 1192 229 229 THR H H 8.040 . 1 1193 229 229 THR HG1 H 6.343 . 1 1194 229 229 THR C C 172.612 . 1 1195 229 229 THR CA C 59.803 . 1 1196 229 229 THR CB C 70.192 . 1 1197 229 229 THR N N 118.345 . 1 1198 230 230 GLU H H 7.787 . 1 1199 230 230 GLU C C 176.736 . 1 1200 230 230 GLU CA C 57.048 . 1 1201 230 230 GLU CB C 29.811 . 1 1202 230 230 GLU N N 121.363 . 1 1203 231 231 LYS H H 8.340 . 1 1204 231 231 LYS C C 177.532 . 1 1205 231 231 LYS CA C 56.806 . 1 1206 231 231 LYS CB C 32.285 . 1 1207 231 231 LYS N N 122.827 . 1 1208 232 232 SER H H 8.784 . 1 1209 232 232 SER HG H 6.117 . 1 1210 232 232 SER C C 175.224 . 1 1211 232 232 SER CA C 58.221 . 1 1212 232 232 SER CB C 63.872 . 1 1213 232 232 SER N N 120.023 . 1 1214 233 233 ILE H H 8.299 . 1 1215 233 233 ILE HD1 H 0.828 . 1 1216 233 233 ILE C C 176.907 . 1 1217 233 233 ILE CA C 61.030 . 1 1218 233 233 ILE CB C 38.409 . 1 1219 233 233 ILE CD1 C 12.840 . 1 1220 233 233 ILE N N 123.262 . 1 1221 234 234 GLU H H 8.386 . 1 1222 234 234 GLU C C 176.583 . 1 1223 234 234 GLU CA C 56.342 . 1 1224 234 234 GLU CB C 30.060 . 1 1225 234 234 GLU N N 124.479 . 1 1226 235 235 ASP H H 8.365 . 1 1227 235 235 ASP C C 176.217 . 1 1228 235 235 ASP CA C 54.345 . 1 1229 235 235 ASP CB C 41.157 . 1 1230 235 235 ASP N N 121.753 . 1 1231 236 236 ASN H H 8.412 . 1 1232 236 236 ASN C C 173.890 . 1 1233 236 236 ASN CA C 51.358 . 1 1234 236 236 ASN CB C 38.745 . 1 1235 236 236 ASN N N 119.728 . 1 1236 237 237 PRO C C 177.574 . 1 1237 237 237 PRO CA C 63.402 . 1 1238 237 237 PRO CB C 31.773 . 1 1239 238 238 GLU H H 8.400 . 1 1240 238 238 GLU C C 177.073 . 1 1241 238 238 GLU CA C 56.671 . 1 1242 238 238 GLU CB C 29.638 . 1 1243 238 238 GLU N N 120.296 . 1 1244 239 239 ILE H H 8.029 . 1 1245 239 239 ILE HD1 H 0.810 . 1 1246 239 239 ILE C C 175.973 . 1 1247 239 239 ILE CA C 61.147 . 1 1248 239 239 ILE CB C 38.523 . 1 1249 239 239 ILE CD1 C 12.716 . 1 1250 239 239 ILE N N 121.545 . 1 1251 240 240 GLU H H 7.995 . 1 1252 240 240 GLU C C 181.783 . 1 1253 240 240 GLU CA C 58.275 . 1 1254 240 240 GLU CB C 30.792 . 1 1255 240 240 GLU N N 129.794 . 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HN(CA)CO' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D CCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ketobenzene _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 1 251 1 BEZ H2 H 6.805 . 1 2 251 1 BEZ H3 H 7.032 . 1 3 251 1 BEZ H4 H 7.620 . 1 4 251 1 BEZ H5 H 7.708 . 1 5 251 1 BEZ H6 H 7.511 . 1 6 252 2 NLE H H 8.516 . 1 7 252 2 NLE HA H 4.405 . 1 8 252 2 NLE HB2 H 1.830 . 2 9 252 2 NLE HB3 H 1.334 . 2 10 252 2 NLE HD2 H 1.830 . 2 11 252 2 NLE HD3 H 1.332 . 2 12 252 2 NLE HE2 H 0.864 . 2 13 252 2 NLE HE3 H 0.864 . 2 14 252 2 NLE HG2 H 1.393 . 2 15 252 2 NLE HG3 H 1.332 . 2 16 253 3 LYS H H 7.931 . 1 17 253 3 LYS HA H 4.180 . 1 18 253 3 LYS HB2 H 1.570 . 2 19 253 3 LYS HB3 H 1.570 . 2 20 253 3 LYS HG2 H 1.478 . 2 21 253 3 LYS HG3 H 1.478 . 2 22 253 3 LYS HD2 H 1.901 . 2 23 253 3 LYS HD3 H 1.901 . 2 24 253 3 LYS HE2 H 3.186 . 2 25 253 3 LYS HE3 H 3.186 . 2 26 254 4 ARG H H 8.322 . 1 27 254 4 ARG HA H 4.337 . 1 28 254 4 ARG HB2 H 1.728 . 2 29 254 4 ARG HB3 H 1.582 . 2 30 254 4 ARG HG2 H 1.606 . 2 31 254 4 ARG HG3 H 1.795 . 2 32 254 4 ARG HD2 H 3.114 . 2 33 254 4 ARG HD3 H 3.114 . 2 34 254 4 ARG HE H 7.144 . 1 35 255 5 M9P HA H 4.162 . 1 36 255 5 M9P HB H 1.543 . 2 37 255 5 M9P HBA H 1.543 . 2 38 255 5 M9P HD H 3.117 . 2 39 255 5 M9P HDA H 3.117 . 2 40 255 5 M9P HG H 1.682 . 2 41 255 5 M9P HGA H 1.823 . 2 42 255 5 M9P HNA H 8.008 . 1 43 255 5 M9P HNE H 7.144 . 1 stop_ save_