data_5627 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C Resonance Assignments of the LpxC Deacetylase from Aquifex aeolicus in Complex with the Substrate-Analog Inhibitor TU-514 ; _BMRB_accession_number 5627 _BMRB_flat_file_name bmr5627.str _Entry_type original _Submission_date 2002-12-17 _Accession_date 2002-12-18 _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 Coggins Brian E. . 2 Li Xuechen . . 3 Hindsgaul Ole . . 4 Raetz Christian R.H. . 5 Zhou Pei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1559 "13C chemical shifts" 902 "15N chemical shifts" 266 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-09-05 original author . stop_ _Original_release_date 2003-09-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the LpxC Deacetylase with a Bound Substrate-analog Inhibitor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22768440 _PubMed_ID 12833153 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Coggins Brian E. . 2 Li Xuechen . . 3 McClerren Amanda L. . 4 Hindsgaul Ole . . 5 Raetz Christian R.H. . 6 Zhou Pei . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_volume 10 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 645 _Page_last 651 _Year 2003 _Details . loop_ _Keyword 'Lipid A biosynthesis' LpxC TU-514 'UDP-3-O-acyl-GlcNAc deacetylase' 'UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_JBNMR_citation _Saveframe_category citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of the 1H, 13C and 15N Resonances of the LpxC Deacetylase from Aquifex aeolicus in Complex with the Substrate-Analog Inhibitor TU-514 ; _Citation_status . _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 Coggins Brian E. . 2 Li Xuechen . . 3 Hindsgaul Ole . . 4 Raetz Christian R.H. . 5 Zhou Pei . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 28 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 201 _Page_last 202 _Year 2004 _Details . loop_ _Keyword 'Lipid A biosynthesis' LpxC TU-514 'UDP-3-O-acyl-GlcNAc deacetylase' 'UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase' stop_ save_ ################################## # Molecular system description # ################################## save_system_AaLpxC_TU-514_complex _Saveframe_category molecular_system _Mol_system_name 'A. aeolicus UDP-3-O-acyl-GlcNAc deacetylase in complex with TU-514' _Abbreviation_common 'AaLpxC/TU-514 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A. aeolicus LpxC' $AaLpxC TU-514 $TUX 'Zinc ion' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'Deacetylates the Lipid A precursor UDP-3-O-acyl-N-acetylglucosamine' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AaLpxC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'UDP-3-O-acyl-GlcNAc deacetylase' _Abbreviation_common LpxC _Molecular_mass 32145 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 282 _Mol_residue_sequence ; MGLEKTVKEKLSFEGVGIHT GEYSKLIIHPEKEGTGIRFF KNGVYIPARHEFVVHTNHST DLGFKGQRIKTVEHILSVLH LLEITNVTIEVIGNEIPILD GSGWEFYEAIRKNILNQNRE IDYFVVEEPIIVEDEGRLIK AEPSDTLEVTYEGEFKNFLG RQKFTFVEGNEEEIVLARTF CFDWEIEHIKKVGLGKGGSL KNTLVLGKDKVYNPEGLRYE NEPVRHKVFDLIGDLYLLGS PVKGKFYSFRGGHSLNVKLV KELAKKQKLTRDLPHLPSVQ AL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LEU 4 GLU 5 LYS 6 THR 7 VAL 8 LYS 9 GLU 10 LYS 11 LEU 12 SER 13 PHE 14 GLU 15 GLY 16 VAL 17 GLY 18 ILE 19 HIS 20 THR 21 GLY 22 GLU 23 TYR 24 SER 25 LYS 26 LEU 27 ILE 28 ILE 29 HIS 30 PRO 31 GLU 32 LYS 33 GLU 34 GLY 35 THR 36 GLY 37 ILE 38 ARG 39 PHE 40 PHE 41 LYS 42 ASN 43 GLY 44 VAL 45 TYR 46 ILE 47 PRO 48 ALA 49 ARG 50 HIS 51 GLU 52 PHE 53 VAL 54 VAL 55 HIS 56 THR 57 ASN 58 HIS 59 SER 60 THR 61 ASP 62 LEU 63 GLY 64 PHE 65 LYS 66 GLY 67 GLN 68 ARG 69 ILE 70 LYS 71 THR 72 VAL 73 GLU 74 HIS 75 ILE 76 LEU 77 SER 78 VAL 79 LEU 80 HIS 81 LEU 82 LEU 83 GLU 84 ILE 85 THR 86 ASN 87 VAL 88 THR 89 ILE 90 GLU 91 VAL 92 ILE 93 GLY 94 ASN 95 GLU 96 ILE 97 PRO 98 ILE 99 LEU 100 ASP 101 GLY 102 SER 103 GLY 104 TRP 105 GLU 106 PHE 107 TYR 108 GLU 109 ALA 110 ILE 111 ARG 112 LYS 113 ASN 114 ILE 115 LEU 116 ASN 117 GLN 118 ASN 119 ARG 120 GLU 121 ILE 122 ASP 123 TYR 124 PHE 125 VAL 126 VAL 127 GLU 128 GLU 129 PRO 130 ILE 131 ILE 132 VAL 133 GLU 134 ASP 135 GLU 136 GLY 137 ARG 138 LEU 139 ILE 140 LYS 141 ALA 142 GLU 143 PRO 144 SER 145 ASP 146 THR 147 LEU 148 GLU 149 VAL 150 THR 151 TYR 152 GLU 153 GLY 154 GLU 155 PHE 156 LYS 157 ASN 158 PHE 159 LEU 160 GLY 161 ARG 162 GLN 163 LYS 164 PHE 165 THR 166 PHE 167 VAL 168 GLU 169 GLY 170 ASN 171 GLU 172 GLU 173 GLU 174 ILE 175 VAL 176 LEU 177 ALA 178 ARG 179 THR 180 PHE 181 CYS 182 PHE 183 ASP 184 TRP 185 GLU 186 ILE 187 GLU 188 HIS 189 ILE 190 LYS 191 LYS 192 VAL 193 GLY 194 LEU 195 GLY 196 LYS 197 GLY 198 GLY 199 SER 200 LEU 201 LYS 202 ASN 203 THR 204 LEU 205 VAL 206 LEU 207 GLY 208 LYS 209 ASP 210 LYS 211 VAL 212 TYR 213 ASN 214 PRO 215 GLU 216 GLY 217 LEU 218 ARG 219 TYR 220 GLU 221 ASN 222 GLU 223 PRO 224 VAL 225 ARG 226 HIS 227 LYS 228 VAL 229 PHE 230 ASP 231 LEU 232 ILE 233 GLY 234 ASP 235 LEU 236 TYR 237 LEU 238 LEU 239 GLY 240 SER 241 PRO 242 VAL 243 LYS 244 GLY 245 LYS 246 PHE 247 TYR 248 SER 249 PHE 250 ARG 251 GLY 252 GLY 253 HIS 254 SER 255 LEU 256 ASN 257 VAL 258 LYS 259 LEU 260 VAL 261 LYS 262 GLU 263 LEU 264 ALA 265 LYS 266 LYS 267 GLN 268 LYS 269 LEU 270 THR 271 ARG 272 ASP 273 LEU 274 PRO 275 HIS 276 LEU 277 PRO 278 SER 279 VAL 280 GLN 281 ALA 282 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 17416 AaLpxC 97.16 274 99.64 99.64 0.00e+00 PDB 1P42 "Crystal Structure Of Aquifex Aeolicus Lpxc Deacetylase (zinc-inhibited Form)" 95.74 270 99.63 99.63 0.00e+00 PDB 1XXE "Rdc Refined Solution Structure Of The AalpxcTU-514 Complex" 100.00 282 100.00 100.00 0.00e+00 PDB 1YH8 "Crystal Structure Of Aquifex Aeolicus Lpxc Deacetylase Complexed With Palmitate" 95.74 270 99.63 99.63 0.00e+00 PDB 1YHC "Crystal Structure Of Aquifex Aeolicus Lpxc Deacetylase Complexed With Cacodylate" 95.74 270 99.63 99.63 0.00e+00 PDB 2GO3 "Crystal Structure Of Aquifex Aeolicus Lpxc Complexed With Imidazole." 94.68 267 99.63 99.63 0.00e+00 PDB 2GO4 "Crystal Structure Of Aquifex Aeolicus Lpxc Complexed With Tu-514" 94.68 267 99.63 99.63 0.00e+00 PDB 2IER "Crystal Structure Of Aquifex Aeolicus Lpxc Complexed With Uridine 5'- Diphosphate" 96.10 271 99.63 99.63 0.00e+00 PDB 2IES "Crystal Structure Of Aquifex Aeolicus Lpxc Complexed With Pyrophosphate" 96.10 271 99.63 99.63 0.00e+00 PDB 2J65 "Structure Of Lpxc From Aquifex Aeolicus In Complex With Udp" 96.10 271 99.63 99.63 0.00e+00 PDB 2JT2 "Solution Structure Of The Aquifex Aeolicus Lpxc- Chir-090 Complex" 97.16 274 99.64 99.64 0.00e+00 PDB 2O3Z "X-Ray Crystal Structure Of Lpxc Complexed With 3-Heptyloxybenzoate" 96.10 271 99.63 99.63 0.00e+00 PDB 3P3C "Crystal Structure Of The Aquifex Aeolicus LpxcLPC-009 Complex" 97.16 274 99.64 99.64 0.00e+00 PDB 3P76 "X-Ray Crystal Structure Of Aquifex Aeolicus Lpxc Complexed Sch1379777" 96.10 271 99.63 99.63 0.00e+00 PDB 4OZE "A.aolicus Lpxc In Complex With Native Product" 100.00 282 100.00 100.00 0.00e+00 PDB 4U3B "Lpxc From A.aaeolicus In Complex With The Mmp Inhibitor 4-[[4-(4- Chlorophenoxy)phenyl]sulfanylmethyl]tetrahydropyran-4-carbohy" 96.10 271 99.63 99.63 0.00e+00 PDB 4U3D "Lpxc From A.aaeolicus In Complex With 4-[[4-[2-[4-(morpholinomethyl) Phenyl]ethynyl]phenoxy]methyl]tetrahydropyran-4-carbohydro" 96.10 271 99.63 99.63 0.00e+00 GB AAC07605 "UDP-3-0-acyl N-acetylglcosamine deacetylase [Aquifex aeolicus VF5]" 100.00 282 100.00 100.00 0.00e+00 REF NP_214214 "UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase [Aquifex aeolicus VF5]" 100.00 282 100.00 100.00 0.00e+00 REF WP_010881151 "UDP-3-O-(3-hydroxymyristoyl) glucosamine N-acyltransferase [Aquifex aeolicus]" 100.00 282 100.00 100.00 0.00e+00 SP O67648 "RecName: Full=UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase; AltName: Full=UDP-3-O-acyl-GlcNAc deacetylase [Aqui" 100.00 282 100.00 100.00 0.00e+00 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_TUX _Saveframe_category ligand _Mol_type non-polymer _Name_common "TUX (1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL)" _BMRB_code . _PDB_code TUX _Molecular_mass 431.563 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 13:17:00 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C3G C3G C . 0 . ? C4G C4G C . 0 . ? C5G C5G C . 0 . ? C2G C2G C . 0 . ? C1G C1G C . 0 . ? O5G O5G O . 0 . ? O3G O3G O . 0 . ? O1A O1A O . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? C7A C7A C . 0 . ? C8A C8A C . 0 . ? C9A C9A C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CCA CCA C . 0 . ? CDA CDA C . 0 . ? CEA CEA C . 0 . ? CZH CZH C . 0 . ? CYH CYH C . 0 . ? OYH OYH O . 0 . ? NXH NXH N . 0 . ? OXH OXH O . 0 . ? O4G O4G O . 0 . ? C6G C6G C . 0 . ? O6G O6G O . 0 . ? H3G H3G H . 0 . ? H4G H4G H . 0 . ? H5G H5G H . 0 . ? H2G H2G H . 0 . ? H1G1 H1G1 H . 0 . ? H1G2 H1G2 H . 0 . ? H2A2 H2A2 H . 0 . ? H2A3 H2A3 H . 0 . ? H3A3 H3A3 H . 0 . ? H3A2 H3A2 H . 0 . ? H4A2 H4A2 H . 0 . ? H4A3 H4A3 H . 0 . ? H5A3 H5A3 H . 0 . ? H5A2 H5A2 H . 0 . ? H6A2 H6A2 H . 0 . ? H6A3 H6A3 H . 0 . ? H7A3 H7A3 H . 0 . ? H7A2 H7A2 H . 0 . ? H8A2 H8A2 H . 0 . ? H8A3 H8A3 H . 0 . ? H9A3 H9A3 H . 0 . ? H9A2 H9A2 H . 0 . ? HAA2 HAA2 H . 0 . ? HAA3 HAA3 H . 0 . ? HBA3 HBA3 H . 0 . ? HBA2 HBA2 H . 0 . ? HCA2 HCA2 H . 0 . ? HCA3 HCA3 H . 0 . ? HDA3 HDA3 H . 0 . ? HDA2 HDA2 H . 0 . ? HEA1 HEA1 H . 0 . ? HEA2 HEA2 H . 0 . ? HEA3 HEA3 H . 0 . ? HZH2 HZH2 H . 0 . ? HZH3 HZH3 H . 0 . ? HNH1 HNH1 H . 0 . ? HOH1 HOH1 H . 0 . ? HOG4 HOG4 H . 0 . ? H6G2 H6G2 H . 0 . ? H6G3 H6G3 H . 0 . ? HOG6 HOG6 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 C3G C4G ? ? SING C3G C2G ? ? SING C3G O3G ? ? SING C3G H3G ? ? SING C4G C5G ? ? SING C4G O4G ? ? SING C4G H4G ? ? SING C5G O5G ? ? SING C5G C6G ? ? SING C5G H5G ? ? SING C2G C1G ? ? SING C2G CZH ? ? SING C2G H2G ? ? SING C1G O5G ? ? SING C1G H1G1 ? ? SING C1G H1G2 ? ? SING O3G C1A ? ? DOUB O1A C1A ? ? SING C1A C2A ? ? SING C2A C3A ? ? SING C2A H2A2 ? ? SING C2A H2A3 ? ? SING C3A C4A ? ? SING C3A H3A3 ? ? SING C3A H3A2 ? ? SING C4A C5A ? ? SING C4A H4A2 ? ? SING C4A H4A3 ? ? SING C5A C6A ? ? SING C5A H5A3 ? ? SING C5A H5A2 ? ? SING C6A C7A ? ? SING C6A H6A2 ? ? SING C6A H6A3 ? ? SING C7A C8A ? ? SING C7A H7A3 ? ? SING C7A H7A2 ? ? SING C8A C9A ? ? SING C8A H8A2 ? ? SING C8A H8A3 ? ? SING C9A CAA ? ? SING C9A H9A3 ? ? SING C9A H9A2 ? ? SING CAA CBA ? ? SING CAA HAA2 ? ? SING CAA HAA3 ? ? SING CBA CCA ? ? SING CBA HBA3 ? ? SING CBA HBA2 ? ? SING CCA CDA ? ? SING CCA HCA2 ? ? SING CCA HCA3 ? ? SING CDA CEA ? ? SING CDA HDA3 ? ? SING CDA HDA2 ? ? SING CEA HEA1 ? ? SING CEA HEA2 ? ? SING CEA HEA3 ? ? SING CZH CYH ? ? SING CZH HZH2 ? ? SING CZH HZH3 ? ? DOUB CYH OYH ? ? SING CYH NXH ? ? SING NXH OXH ? ? SING NXH HNH1 ? ? SING OXH HOH1 ? ? SING O4G HOG4 ? ? SING C6G O6G ? ? SING C6G H6G2 ? ? SING C6G H6G3 ? ? SING O6G HOG6 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Fraction _Gene_mnemonic $AaLpxC 'Aquifex aeolicus' 63363 Bacteria . Aquifex aeolicus cytoplasm LpxC 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 $AaLpxC 'recombinant technology' 'E. coli' . . BL21(DE3)STAR . $TUX 'chemical synthesis' . . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AaLpxC . mM 0.3 0.5 '[U-13C; U-15N]' $TUX . mM 0.33 0.55 . 'sodium phosphate' 25 mM . . . 'potassium chloride' 150 mM . . . dithiothreitol 4 mM . . . 'deuterium oxide' 5 % . . [U-2H] 'dimethyl sulfoxide' 5 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $AaLpxC . mM 0.3 0.5 '[U-2H; U-13C; U-15N]' $TUX . mM 0.33 0.55 . 'sodium phosphate' 25 mM . . . 'potassium chloride' 150 mM . . . dithiothreitol 4 mM . . . 'deuterium oxide' 5 % . . [U-2H] 'dimethyl sulfoxide' 5 % . . . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task 'data processing' stop_ _Details Accelrys save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.30 loop_ _Task 'spectrum analysis' stop_ _Details ; Bartels, C., Xia, T.-H., Billeter, M., G?ntert, P. and W?thrich, K. (1995) J. Biomol. NMR, 5, 1-10. ; save_ save_PACES _Saveframe_category software _Name PACES _Version 1.0 loop_ _Task 'sequential assignment' stop_ _Details ; Coggins, B.E. and Zhou, P. J. Biomol. NMR, submitted. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HN(CA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _Sample_label . save_ save_HN(COCA)CB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_H(CCO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_15N_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label . save_ save_13C_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _Sample_label . save_ save_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(COCA)CB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Normal_conditions _Saveframe_category sample_conditions _Details ; The sample was equilibrated for 30 minutes under these conditions before the spectra were collected. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 na temperature 323 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_Protein_Chemical_Shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' HNCA HN(CO)CA HN(CA)CB HN(COCA)CB HNCO HCCH-TOCSY H(CCO)NH-TOCSY '15N NOESY-HSQC' '13C NOESY-HSQC' H(CCO)NH stop_ _Sample_conditions_label $Normal_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'A. aeolicus LpxC' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 LEU N N 122.20 0.1 1 2 . 3 LEU H H 8.48 0.02 1 3 . 3 LEU CA C 54.20 0.2 1 4 . 3 LEU CB C 42.60 0.2 1 5 . 3 LEU HA H 4.46 0.02 1 6 . 3 LEU HB2 H 2.08 0.02 2 7 . 3 LEU HB3 H 2.21 0.02 2 8 . 3 LEU HD1 H 0.98 0.02 2 9 . 3 LEU HD2 H 0.71 0.02 2 10 . 3 LEU CD1 C 22.30 0.2 1 11 . 3 LEU CD2 C 25.00 0.2 1 12 . 4 GLU N N 120.70 0.1 1 13 . 4 GLU H H 8.85 0.02 1 14 . 4 GLU C C 174.39 0.2 1 15 . 4 GLU CA C 58.81 0.2 1 16 . 4 GLU CB C 30.56 0.2 1 17 . 4 GLU HA H 3.81 0.02 1 18 . 4 GLU HB2 H 1.58 0.02 1 19 . 4 GLU HB3 H 1.58 0.02 1 20 . 4 GLU HG2 H 1.78 0.02 1 21 . 4 GLU HG3 H 1.78 0.02 1 22 . 5 LYS N N 116.10 0.1 1 23 . 5 LYS H H 7.55 0.02 1 24 . 5 LYS C C 176.03 0.2 1 25 . 5 LYS CA C 55.52 0.2 1 26 . 5 LYS CB C 39.38 0.2 1 27 . 5 LYS HA H 5.23 0.02 1 28 . 5 LYS HB2 H 1.57 0.02 2 29 . 5 LYS HB3 H 1.79 0.02 2 30 . 5 LYS HG2 H 1.55 0.02 1 31 . 5 LYS HG3 H 1.55 0.02 1 32 . 6 THR N N 117.10 0.1 1 33 . 6 THR H H 8.52 0.02 1 34 . 6 THR C C 174.16 0.2 1 35 . 6 THR CA C 58.56 0.2 1 36 . 6 THR CB C 72.37 0.2 1 37 . 6 THR HA H 4.74 0.02 1 38 . 6 THR HB H 4.36 0.02 1 39 . 6 THR HG2 H 1.29 0.02 1 40 . 6 THR HG1 H 6.68 0.02 1 41 . 6 THR CG2 C 18.10 0.2 1 42 . 7 VAL N N 111.50 0.1 1 43 . 7 VAL H H 8.15 0.02 1 44 . 7 VAL C C 176.60 0.2 1 45 . 7 VAL CA C 58.54 0.2 1 46 . 7 VAL CB C 34.29 0.2 1 47 . 7 VAL HA H 5.37 0.02 1 48 . 7 VAL HB H 2.29 0.02 1 49 . 7 VAL HG1 H 0.79 0.02 2 50 . 7 VAL HG2 H 0.63 0.02 2 51 . 7 VAL CG1 C 22.10 0.2 1 52 . 7 VAL CG2 C 18.10 0.2 1 53 . 8 LYS N N 118.10 0.1 1 54 . 8 LYS H H 8.52 0.02 1 55 . 8 LYS C C 175.48 0.2 1 56 . 8 LYS CA C 58.39 0.2 1 57 . 8 LYS CB C 34.22 0.2 1 58 . 8 LYS HA H 3.94 0.02 1 59 . 8 LYS HB2 H 1.75 0.02 1 60 . 8 LYS HB3 H 1.75 0.02 1 61 . 8 LYS HG2 H 1.37 0.02 2 62 . 8 LYS HG3 H 1.47 0.02 2 63 . 8 LYS HD2 H 1.71 0.02 1 64 . 8 LYS HD3 H 1.71 0.02 1 65 . 8 LYS HE2 H 3.01 0.02 1 66 . 8 LYS HE3 H 3.01 0.02 1 67 . 9 GLU N N 114.20 0.1 1 68 . 9 GLU H H 7.46 0.02 1 69 . 9 GLU C C 173.14 0.2 1 70 . 9 GLU CA C 53.41 0.2 1 71 . 9 GLU CB C 33.16 0.2 1 72 . 9 GLU HA H 4.44 0.02 1 73 . 9 GLU HB2 H 2.05 0.02 1 74 . 9 GLU HB3 H 2.05 0.02 1 75 . 9 GLU HG2 H 1.85 0.02 1 76 . 9 GLU HG3 H 1.85 0.02 1 77 . 10 LYS N N 117.30 0.1 1 78 . 10 LYS H H 8.04 0.02 1 79 . 10 LYS C C 176.70 0.2 1 80 . 10 LYS CA C 56.73 0.2 1 81 . 10 LYS CB C 33.06 0.2 1 82 . 10 LYS HA H 4.78 0.02 1 83 . 10 LYS HB2 H 1.39 0.02 2 84 . 10 LYS HB3 H 1.54 0.02 2 85 . 10 LYS HG2 H 1.28 0.02 1 86 . 10 LYS HG3 H 1.28 0.02 1 87 . 10 LYS HE2 H 2.96 0.02 1 88 . 10 LYS HE3 H 2.96 0.02 1 89 . 11 LEU N N 122.90 0.1 1 90 . 11 LEU H H 7.76 0.02 1 91 . 11 LEU C C 175.25 0.2 1 92 . 11 LEU CA C 53.42 0.2 1 93 . 11 LEU CB C 46.09 0.2 1 94 . 11 LEU HA H 4.64 0.02 1 95 . 11 LEU HB2 H 1.83 0.02 1 96 . 11 LEU HB3 H 1.83 0.02 1 97 . 11 LEU HG H 1.35 0.02 1 98 . 11 LEU HD1 H 0.84 0.02 2 99 . 11 LEU HD2 H 0.71 0.02 2 100 . 11 LEU CD1 C 27.30 0.2 1 101 . 11 LEU CD2 C 23.90 0.2 1 102 . 12 SER N N 116.10 0.1 1 103 . 12 SER H H 8.05 0.02 1 104 . 12 SER C C 172.73 0.2 1 105 . 12 SER CA C 56.71 0.2 1 106 . 12 SER CB C 66.39 0.2 1 107 . 12 SER HA H 5.56 0.02 1 108 . 12 SER HB2 H 3.60 0.02 2 109 . 12 SER HB3 H 3.63 0.02 2 110 . 13 PHE N N 119.10 0.1 1 111 . 13 PHE H H 8.69 0.02 1 112 . 13 PHE C C 174.08 0.2 1 113 . 13 PHE CA C 56.71 0.2 1 114 . 13 PHE CB C 44.04 0.2 1 115 . 13 PHE HA H 4.88 0.02 1 116 . 13 PHE HB2 H 2.63 0.02 2 117 . 13 PHE HB3 H 3.09 0.02 2 118 . 13 PHE HD1 H 7.18 0.02 1 119 . 13 PHE HD2 H 7.18 0.02 1 120 . 13 PHE HE1 H 6.90 0.02 1 121 . 13 PHE HE2 H 6.90 0.02 1 122 . 13 PHE HZ H 7.28 0.02 1 123 . 14 GLU N N 118.30 0.1 1 124 . 14 GLU H H 8.80 0.02 1 125 . 14 GLU C C 173.69 0.2 1 126 . 14 GLU CA C 54.83 0.2 1 127 . 14 GLU CB C 33.60 0.2 1 128 . 14 GLU HA H 5.32 0.02 1 129 . 14 GLU HB2 H 2.22 0.02 1 130 . 14 GLU HB3 H 2.22 0.02 1 131 . 14 GLU HG2 H 2.09 0.02 1 132 . 14 GLU HG3 H 2.09 0.02 1 133 . 15 GLY N N 106.10 0.1 1 134 . 15 GLY H H 8.09 0.02 1 135 . 15 GLY C C 171.66 0.2 1 136 . 15 GLY CA C 45.21 0.2 1 137 . 15 GLY HA2 H 3.83 0.02 2 138 . 15 GLY HA3 H 4.45 0.02 2 139 . 16 VAL N N 118.30 0.1 1 140 . 16 VAL H H 8.32 0.02 1 141 . 16 VAL C C 176.50 0.2 1 142 . 16 VAL CA C 60.57 0.2 1 143 . 16 VAL CB C 34.06 0.2 1 144 . 16 VAL HA H 4.58 0.02 1 145 . 16 VAL HB H 1.76 0.02 1 146 . 16 VAL HG1 H 0.77 0.02 2 147 . 16 VAL HG2 H 0.81 0.02 2 148 . 16 VAL CG1 C 20.40 0.2 1 149 . 16 VAL CG2 C 21.30 0.2 1 150 . 17 GLY N N 111.70 0.1 1 151 . 17 GLY H H 8.20 0.02 1 152 . 17 GLY C C 174.85 0.2 1 153 . 17 GLY CA C 44.39 0.2 1 154 . 17 GLY HA2 H 3.44 0.02 2 155 . 17 GLY HA3 H 4.10 0.02 2 156 . 18 ILE N N 127.80 0.1 1 157 . 18 ILE H H 8.78 0.02 1 158 . 18 ILE C C 175.01 0.2 1 159 . 18 ILE CA C 64.92 0.2 1 160 . 18 ILE CB C 36.96 0.2 1 161 . 18 ILE HA H 3.39 0.02 1 162 . 18 ILE HB H 1.28 0.02 1 163 . 18 ILE HG2 H 0.14 0.02 1 164 . 18 ILE CG2 C 14.70 0.2 1 165 . 18 ILE HG12 H 0.86 0.02 1 166 . 18 ILE HG13 H 0.86 0.02 1 167 . 18 ILE HD1 H 0.57 0.02 1 168 . 18 ILE CD1 C 13.80 0.2 1 169 . 19 HIS N N 124.40 0.1 1 170 . 19 HIS H H 9.76 0.02 1 171 . 19 HIS C C 179.63 0.2 1 172 . 19 HIS CA C 59.32 0.2 1 173 . 19 HIS CB C 31.94 0.2 1 174 . 19 HIS HA H 5.12 0.02 1 175 . 19 HIS HB2 H 2.84 0.02 2 176 . 19 HIS HB3 H 2.99 0.02 2 177 . 19 HIS HD2 H 6.91 0.02 1 178 . 19 HIS HE1 H 7.98 0.02 1 179 . 20 THR N N 113.00 0.1 1 180 . 20 THR H H 10.60 0.02 1 181 . 20 THR C C 177.90 0.2 1 182 . 20 THR CA C 63.74 0.2 1 183 . 20 THR CB C 71.19 0.2 1 184 . 20 THR HA H 4.08 0.02 1 185 . 20 THR HB H 4.07 0.02 1 186 . 20 THR HG2 H 1.18 0.02 1 187 . 20 THR HG1 H 5.55 0.02 1 188 . 20 THR CG2 C 16.50 0.2 1 189 . 21 GLY N N 109.60 0.1 1 190 . 21 GLY H H 7.69 0.02 1 191 . 21 GLY C C 172.52 0.2 1 192 . 21 GLY CA C 46.04 0.2 1 193 . 21 GLY HA2 H 3.27 0.02 2 194 . 21 GLY HA3 H 3.57 0.02 2 195 . 22 GLU N N 118.10 0.1 1 196 . 22 GLU H H 7.42 0.02 1 197 . 22 GLU C C 176.34 0.2 1 198 . 22 GLU CA C 54.46 0.2 1 199 . 22 GLU CB C 32.65 0.2 1 200 . 22 GLU HA H 4.46 0.02 1 201 . 22 GLU HB2 H 1.91 0.02 2 202 . 22 GLU HB3 H 2.10 0.02 2 203 . 22 GLU HG2 H 2.27 0.02 1 204 . 22 GLU HG3 H 2.27 0.02 1 205 . 23 TYR N N 124.90 0.1 1 206 . 23 TYR H H 8.75 0.02 1 207 . 23 TYR C C 175.40 0.2 1 208 . 23 TYR CA C 59.52 0.2 1 209 . 23 TYR CB C 38.96 0.2 1 210 . 23 TYR HA H 4.39 0.02 1 211 . 23 TYR HB2 H 2.89 0.02 2 212 . 23 TYR HB3 H 2.99 0.02 2 213 . 23 TYR HD1 H 6.99 0.02 1 214 . 23 TYR HD2 H 6.99 0.02 1 215 . 24 SER N N 123.70 0.1 1 216 . 24 SER H H 8.26 0.02 1 217 . 24 SER C C 171.19 0.2 1 218 . 24 SER CA C 56.93 0.2 1 219 . 24 SER CB C 67.34 0.2 1 220 . 24 SER HA H 5.03 0.02 1 221 . 24 SER HB2 H 3.69 0.02 1 222 . 24 SER HB3 H 3.69 0.02 1 223 . 25 LYS N N 121.50 0.1 1 224 . 25 LYS H H 8.16 0.02 1 225 . 25 LYS C C 173.76 0.2 1 226 . 25 LYS CA C 54.71 0.2 1 227 . 25 LYS CB C 36.33 0.2 1 228 . 25 LYS HA H 5.05 0.02 1 229 . 25 LYS HB2 H 1.67 0.02 2 230 . 25 LYS HB3 H 1.86 0.02 2 231 . 25 LYS HG2 H 1.28 0.02 2 232 . 25 LYS HG3 H 1.48 0.02 2 233 . 25 LYS HE2 H 2.72 0.02 2 234 . 25 LYS HE3 H 2.89 0.02 2 235 . 26 LEU N N 123.40 0.1 1 236 . 26 LEU H H 9.26 0.02 1 237 . 26 LEU C C 176.10 0.2 1 238 . 26 LEU CA C 52.72 0.2 1 239 . 26 LEU CB C 47.03 0.2 1 240 . 26 LEU HA H 5.72 0.02 1 241 . 26 LEU HB2 H 1.71 0.02 1 242 . 26 LEU HB3 H 1.71 0.02 1 243 . 26 LEU HG H 1.20 0.02 1 244 . 26 LEU HD1 H 0.98 0.02 2 245 . 26 LEU HD2 H 0.96 0.02 2 246 . 26 LEU CD1 C 27.30 0.2 1 247 . 26 LEU CD2 C 26.70 0.2 1 248 . 27 ILE N N 123.90 0.1 1 249 . 27 ILE H H 9.23 0.02 1 250 . 27 ILE C C 174.86 0.2 1 251 . 27 ILE CA C 60.92 0.2 1 252 . 27 ILE CB C 41.41 0.2 1 253 . 27 ILE HA H 4.82 0.02 1 254 . 27 ILE HB H 1.71 0.02 1 255 . 27 ILE HG2 H 0.24 0.02 1 256 . 27 ILE CG2 C 17.80 0.2 1 257 . 27 ILE HG12 H 1.02 0.02 2 258 . 27 ILE HG13 H 1.38 0.02 2 259 . 27 ILE HD1 H 0.79 0.02 1 260 . 27 ILE CD1 C 14.10 0.2 1 261 . 28 ILE N N 127.60 0.1 1 262 . 28 ILE H H 9.46 0.02 1 263 . 28 ILE C C 174.00 0.2 1 264 . 28 ILE CA C 61.03 0.2 1 265 . 28 ILE CB C 38.14 0.2 1 266 . 28 ILE HA H 4.51 0.02 1 267 . 28 ILE HB H 1.97 0.02 1 268 . 28 ILE HG2 H 0.75 0.02 1 269 . 28 ILE CG2 C 18.30 0.2 1 270 . 28 ILE HG12 H 1.75 0.02 1 271 . 28 ILE HG13 H 1.75 0.02 1 272 . 28 ILE HD1 H 0.83 0.02 1 273 . 28 ILE CD1 C 13.40 0.2 1 274 . 29 HIS N N 125.90 0.1 1 275 . 29 HIS H H 9.36 0.02 1 276 . 29 HIS C C 176.26 0.2 1 277 . 29 HIS CA C 53.77 0.2 1 278 . 29 HIS CB C 32.64 0.2 1 279 . 29 HIS HA H 4.85 0.02 1 280 . 29 HIS HB2 H 2.99 0.02 1 281 . 29 HIS HB3 H 2.99 0.02 1 282 . 29 HIS HD2 H 6.90 0.02 1 283 . 30 PRO C C 176.26 0.2 1 284 . 30 PRO CA C 62.36 0.2 1 285 . 30 PRO HA H 4.59 0.02 1 286 . 30 PRO HB2 H 2.72 0.02 1 287 . 30 PRO HB3 H 2.72 0.02 1 288 . 30 PRO HG2 H 1.71 0.02 1 289 . 30 PRO HG3 H 1.71 0.02 1 290 . 30 PRO HD2 H 3.51 0.02 2 291 . 30 PRO HD3 H 3.82 0.02 2 292 . 31 GLU N N 119.00 0.1 1 293 . 31 GLU H H 7.76 0.02 1 294 . 31 GLU C C 175.25 0.2 1 295 . 31 GLU CA C 53.74 0.2 1 296 . 31 GLU CB C 35.61 0.2 1 297 . 31 GLU HB2 H 2.02 0.02 1 298 . 31 GLU HB3 H 2.02 0.02 1 299 . 31 GLU HA H 4.83 0.02 1 300 . 32 LYS N N 118.30 0.1 1 301 . 32 LYS H H 7.97 0.02 1 302 . 32 LYS C C 176.11 0.2 1 303 . 32 LYS CA C 55.88 0.2 1 304 . 32 LYS CB C 34.25 0.2 1 305 . 32 LYS HA H 4.05 0.02 1 306 . 32 LYS HB2 H 1.80 0.02 1 307 . 32 LYS HB3 H 1.80 0.02 1 308 . 32 LYS HG2 H 1.46 0.02 1 309 . 32 LYS HG3 H 1.46 0.02 1 310 . 32 LYS HD2 H 1.64 0.02 1 311 . 32 LYS HD3 H 1.64 0.02 1 312 . 32 LYS HE2 H 3.17 0.02 1 313 . 32 LYS HE3 H 3.17 0.02 1 314 . 33 GLU N N 121.70 0.1 1 315 . 33 GLU H H 9.12 0.02 1 316 . 33 GLU C C 177.36 0.2 1 317 . 33 GLU CA C 58.12 0.2 1 318 . 33 GLU CB C 29.39 0.2 1 319 . 33 GLU HA H 3.99 0.02 1 320 . 33 GLU HB2 H 1.67 0.02 2 321 . 33 GLU HB3 H 1.74 0.02 2 322 . 33 GLU HG2 H 2.14 0.02 2 323 . 33 GLU HG3 H 2.24 0.02 2 324 . 34 GLY N N 110.50 0.1 1 325 . 34 GLY H H 9.43 0.02 1 326 . 34 GLY C C 174.57 0.2 1 327 . 34 GLY CA C 45.69 0.2 1 328 . 34 GLY HA2 H 3.87 0.02 1 329 . 34 GLY HA3 H 3.87 0.02 1 330 . 35 THR N N 118.00 0.1 1 331 . 35 THR H H 7.61 0.02 1 332 . 35 THR C C 175.72 0.2 1 333 . 35 THR CA C 66.08 0.2 1 334 . 35 THR CB C 69.54 0.2 1 335 . 35 THR HA H 3.85 0.02 1 336 . 35 THR HB H 3.84 0.02 1 337 . 35 THR HG2 H 0.89 0.02 1 338 . 35 THR CG2 C 20.60 0.2 1 339 . 36 GLY N N 110.50 0.1 1 340 . 36 GLY H H 8.63 0.02 1 341 . 36 GLY C C 172.82 0.2 1 342 . 36 GLY CA C 44.28 0.2 1 343 . 36 GLY HA2 H 4.08 0.02 1 344 . 36 GLY HA3 H 4.08 0.02 1 345 . 37 ILE N N 116.80 0.1 1 346 . 37 ILE H H 8.01 0.02 1 347 . 37 ILE C C 176.58 0.2 1 348 . 37 ILE CA C 58.81 0.2 1 349 . 37 ILE CB C 35.78 0.2 1 350 . 37 ILE HA H 4.48 0.02 1 351 . 37 ILE HB H 1.72 0.02 1 352 . 37 ILE HG2 H 0.15 0.02 1 353 . 37 ILE CG2 C 17.30 0.2 1 354 . 37 ILE HG12 H 1.05 0.02 1 355 . 37 ILE HG13 H 1.05 0.02 1 356 . 37 ILE HD1 H 0.45 0.02 1 357 . 37 ILE CD1 C 11.80 0.2 1 358 . 38 ARG N N 123.70 0.1 1 359 . 38 ARG H H 7.91 0.02 1 360 . 38 ARG C C 173.85 0.2 1 361 . 38 ARG CA C 53.88 0.2 1 362 . 38 ARG CB C 33.35 0.2 1 363 . 38 ARG HA H 4.83 0.02 1 364 . 38 ARG HB2 H 1.63 0.02 2 365 . 38 ARG HB3 H 1.73 0.02 2 366 . 38 ARG HG2 H 1.58 0.02 1 367 . 38 ARG HG3 H 1.58 0.02 1 368 . 38 ARG HD2 H 2.88 0.02 1 369 . 38 ARG HD3 H 2.88 0.02 1 370 . 39 PHE N N 121.20 0.1 1 371 . 39 PHE H H 9.06 0.02 1 372 . 39 PHE C C 175.17 0.2 1 373 . 39 PHE CA C 56.46 0.2 1 374 . 39 PHE CB C 41.79 0.2 1 375 . 39 PHE HA H 5.36 0.02 1 376 . 39 PHE HB2 H 2.82 0.02 2 377 . 39 PHE HB3 H 2.94 0.02 2 378 . 39 PHE HD1 H 7.14 0.02 1 379 . 39 PHE HD2 H 7.14 0.02 1 380 . 39 PHE HE1 H 6.93 0.02 1 381 . 39 PHE HE2 H 6.93 0.02 1 382 . 39 PHE HZ H 6.86 0.02 1 383 . 40 PHE N N 123.70 0.1 1 384 . 40 PHE H H 8.88 0.02 1 385 . 40 PHE C C 173.06 0.2 1 386 . 40 PHE CA C 55.75 0.2 1 387 . 40 PHE CB C 43.12 0.2 1 388 . 40 PHE HA H 5.36 0.02 1 389 . 40 PHE HB2 H 2.30 0.02 2 390 . 40 PHE HB3 H 2.48 0.02 2 391 . 40 PHE HD1 H 6.09 0.02 1 392 . 40 PHE HD2 H 6.09 0.02 1 393 . 40 PHE HE1 H 6.86 0.02 1 394 . 40 PHE HE2 H 6.86 0.02 1 395 . 40 PHE HZ H 7.08 0.02 1 396 . 41 LYS N N 127.60 0.1 1 397 . 41 LYS H H 8.30 0.02 1 398 . 41 LYS C C 175.01 0.2 1 399 . 41 LYS CA C 54.95 0.2 1 400 . 41 LYS CB C 36.55 0.2 1 401 . 41 LYS HA H 4.60 0.02 1 402 . 41 LYS HB2 H 1.63 0.02 1 403 . 41 LYS HB3 H 1.63 0.02 1 404 . 41 LYS HG2 H 1.40 0.02 1 405 . 41 LYS HG3 H 1.40 0.02 1 406 . 41 LYS HE2 H 2.90 0.02 1 407 . 41 LYS HE3 H 2.90 0.02 1 408 . 42 ASN N N 124.20 0.1 1 409 . 42 ASN H H 9.06 0.02 1 410 . 42 ASN C C 174.39 0.2 1 411 . 42 ASN CA C 54.01 0.2 1 412 . 42 ASN CB C 37.10 0.2 1 413 . 42 ASN HA H 4.22 0.02 1 414 . 42 ASN HB2 H 2.46 0.02 2 415 . 42 ASN HB3 H 2.96 0.02 2 416 . 43 GLY N N 100.50 0.1 1 417 . 43 GLY H H 6.44 0.02 1 418 . 43 GLY C C 173.27 0.2 1 419 . 43 GLY CA C 45.57 0.2 1 420 . 43 GLY HA2 H 3.39 0.02 2 421 . 43 GLY HA3 H 4.06 0.02 2 422 . 44 VAL N N 122.20 0.1 1 423 . 44 VAL H H 7.27 0.02 1 424 . 44 VAL C C 174.54 0.2 1 425 . 44 VAL CA C 61.27 0.2 1 426 . 44 VAL CB C 34.78 0.2 1 427 . 44 VAL HA H 4.15 0.02 1 428 . 44 VAL HB H 1.99 0.02 1 429 . 44 VAL HG1 H 0.84 0.02 2 430 . 44 VAL HG2 H 0.90 0.02 2 431 . 44 VAL CG1 C 21.10 0.2 1 432 . 44 VAL CG2 C 21.10 0.2 1 433 . 45 TYR N N 123.90 0.1 1 434 . 45 TYR H H 8.28 0.02 1 435 . 45 TYR C C 175.09 0.2 1 436 . 45 TYR CA C 58.11 0.2 1 437 . 45 TYR CB C 39.90 0.2 1 438 . 45 TYR HA H 5.24 0.02 1 439 . 45 TYR HB2 H 2.56 0.02 2 440 . 45 TYR HB3 H 2.90 0.02 2 441 . 45 TYR HD1 H 6.98 0.02 1 442 . 45 TYR HD2 H 6.98 0.02 1 443 . 45 TYR HE1 H 6.54 0.02 1 444 . 45 TYR HE2 H 6.54 0.02 1 445 . 46 ILE N N 122.70 0.1 1 446 . 46 ILE H H 9.05 0.02 1 447 . 46 ILE CA C 58.30 0.2 1 448 . 46 ILE HA H 4.02 0.02 1 449 . 46 ILE HB H 1.63 0.02 1 450 . 46 ILE HG2 H 0.88 0.02 1 451 . 46 ILE HG12 H 1.51 0.02 1 452 . 46 ILE HG13 H 1.51 0.02 1 453 . 46 ILE HD1 H 0.65 0.02 1 454 . 46 ILE CD1 C 14.10 0.2 1 455 . 47 PRO C C 175.09 0.2 1 456 . 47 PRO CA C 63.03 0.2 1 457 . 47 PRO CB C 31.00 0.2 1 458 . 47 PRO HA H 4.11 0.02 1 459 . 47 PRO HB2 H 1.46 0.02 1 460 . 47 PRO HB3 H 1.46 0.02 1 461 . 47 PRO HG2 H 1.55 0.02 1 462 . 47 PRO HG3 H 1.55 0.02 1 463 . 47 PRO HD2 H 3.19 0.02 1 464 . 47 PRO HD3 H 3.19 0.02 1 465 . 48 ALA N N 125.20 0.1 1 466 . 48 ALA H H 7.68 0.02 1 467 . 48 ALA C C 174.70 0.2 1 468 . 48 ALA CA C 49.67 0.2 1 469 . 48 ALA CB C 17.22 0.2 1 470 . 48 ALA HA H 4.46 0.02 1 471 . 48 ALA HB H 1.04 0.02 1 472 . 49 ARG N N 119.30 0.1 1 473 . 49 ARG H H 7.98 0.02 1 474 . 49 ARG C C 177.99 0.2 1 475 . 49 ARG CA C 53.65 0.2 1 476 . 49 ARG CB C 36.39 0.2 1 477 . 49 ARG HA H 5.14 0.02 1 478 . 49 ARG HB2 H 2.31 0.02 1 479 . 49 ARG HB3 H 2.31 0.02 1 480 . 49 ARG HG2 H 1.56 0.02 1 481 . 49 ARG HG3 H 1.56 0.02 1 482 . 49 ARG HD2 H 3.28 0.02 1 483 . 49 ARG HD3 H 3.28 0.02 1 484 . 50 HIS N N 119.30 0.1 1 485 . 50 HIS H H 7.97 0.02 1 486 . 50 HIS C C 176.12 0.2 1 487 . 50 HIS CA C 58.67 0.2 1 488 . 50 HIS CB C 31.00 0.2 1 489 . 50 HIS HA H 4.07 0.02 1 490 . 50 HIS HB2 H 2.71 0.02 2 491 . 50 HIS HB3 H 2.86 0.02 2 492 . 50 HIS HD2 H 7.08 0.02 1 493 . 51 GLU N N 122.70 0.1 1 494 . 51 GLU H H 8.98 0.02 1 495 . 51 GLU C C 176.89 0.2 1 496 . 51 GLU CA C 59.75 0.2 1 497 . 51 GLU CB C 27.73 0.2 1 498 . 51 GLU HA H 3.70 0.02 1 499 . 51 GLU HB2 H 1.73 0.02 1 500 . 51 GLU HB3 H 1.73 0.02 1 501 . 51 GLU HG2 H 1.94 0.02 1 502 . 51 GLU HG3 H 1.94 0.02 1 503 . 52 PHE N N 115.70 0.1 1 504 . 52 PHE H H 7.83 0.02 1 505 . 52 PHE C C 174.47 0.2 1 506 . 52 PHE CA C 57.65 0.2 1 507 . 52 PHE CB C 38.27 0.2 1 508 . 52 PHE HA H 4.55 0.02 1 509 . 52 PHE HB2 H 2.92 0.02 2 510 . 52 PHE HB3 H 3.71 0.02 2 511 . 52 PHE HD1 H 7.18 0.02 1 512 . 52 PHE HD2 H 7.18 0.02 1 513 . 52 PHE HE1 H 7.10 0.02 1 514 . 52 PHE HE2 H 7.10 0.02 1 515 . 53 VAL N N 121.00 0.1 1 516 . 53 VAL H H 7.24 0.02 1 517 . 53 VAL C C 177.75 0.2 1 518 . 53 VAL CA C 63.98 0.2 1 519 . 53 VAL CB C 31.95 0.2 1 520 . 53 VAL HA H 4.24 0.02 1 521 . 53 VAL HB H 2.11 0.02 1 522 . 53 VAL HG1 H 0.97 0.02 2 523 . 53 VAL HG2 H 0.99 0.02 2 524 . 53 VAL CG1 C 24.50 0.2 1 525 . 53 VAL CG2 C 22.40 0.2 1 526 . 54 VAL N N 121.00 0.1 1 527 . 54 VAL C C 175.61 0.2 1 528 . 54 VAL CA C 60.56 0.2 1 529 . 54 VAL CB C 33.38 0.2 1 530 . 54 VAL H H 8.81 0.02 1 531 . 54 VAL HA H 4.67 0.02 1 532 . 54 VAL HB H 2.31 0.02 1 533 . 54 VAL HG1 H 0.89 0.02 2 534 . 54 VAL HG2 H 0.55 0.02 2 535 . 54 VAL CG1 C 20.80 0.2 1 536 . 54 VAL CG2 C 17.60 0.2 1 537 . 55 HIS N N 121.20 0.1 1 538 . 55 HIS H H 7.47 0.02 1 539 . 55 HIS C C 172.43 0.2 1 540 . 55 HIS CA C 58.12 0.2 1 541 . 55 HIS CB C 32.66 0.2 1 542 . 55 HIS HA H 4.73 0.02 1 543 . 55 HIS HB2 H 2.90 0.02 2 544 . 55 HIS HB3 H 3.18 0.02 2 545 . 56 THR N N 114.60 0.1 1 546 . 56 THR H H 6.92 0.02 1 547 . 56 THR C C 172.82 0.2 1 548 . 56 THR CA C 59.99 0.2 1 549 . 56 THR CB C 72.84 0.2 1 550 . 56 THR HA H 5.21 0.02 1 551 . 56 THR HB H 3.84 0.02 1 552 . 56 THR HG2 H 1.18 0.02 1 553 . 56 THR CG2 C 23.70 0.2 1 554 . 57 ASN N N 118.50 0.1 1 555 . 57 ASN H H 6.47 0.02 1 556 . 57 ASN CA C 53.75 0.2 1 557 . 57 ASN CB C 41.55 0.2 1 558 . 57 ASN HA H 4.34 0.02 1 559 . 57 ASN HB2 H 3.10 0.02 2 560 . 57 ASN HB3 H 3.41 0.02 2 561 . 58 HIS N N 119.50 0.1 1 562 . 58 HIS H H 7.22 0.02 1 563 . 58 HIS HA H 4.92 0.02 1 564 . 58 HIS C C 177.28 0.2 1 565 . 58 HIS CA C 58.93 0.2 1 566 . 58 HIS HB2 H 2.66 0.02 2 567 . 58 HIS HB3 H 2.87 0.02 2 568 . 59 SER HA H 3.80 0.02 1 569 . 60 THR N N 117.10 0.1 1 570 . 60 THR H H 7.58 0.02 1 571 . 60 THR C C 172.98 0.2 1 572 . 60 THR CA C 62.70 0.2 1 573 . 60 THR CB C 68.02 0.2 1 574 . 60 THR HA H 4.47 0.02 1 575 . 60 THR HB H 3.81 0.02 1 576 . 60 THR HG2 H 0.90 0.02 1 577 . 61 ASP N N 124.20 0.1 1 578 . 61 ASP H H 8.43 0.02 1 579 . 61 ASP C C 176.42 0.2 1 580 . 61 ASP CA C 51.78 0.2 1 581 . 61 ASP CB C 43.20 0.2 1 582 . 61 ASP HA H 5.44 0.02 1 583 . 61 ASP HB2 H 2.38 0.02 2 584 . 61 ASP HB3 H 2.55 0.02 2 585 . 62 LEU N N 121.50 0.1 1 586 . 62 LEU H H 8.26 0.02 1 587 . 62 LEU C C 176.34 0.2 1 588 . 62 LEU CA C 52.61 0.2 1 589 . 62 LEU CB C 46.55 0.2 1 590 . 62 LEU HA H 5.52 0.02 1 591 . 62 LEU HB2 H 1.51 0.02 1 592 . 62 LEU HB3 H 1.51 0.02 1 593 . 62 LEU HG H 1.38 0.02 1 594 . 62 LEU HD1 H 0.69 0.02 2 595 . 62 LEU HD2 H 0.70 0.02 2 596 . 62 LEU CD1 C 26.90 0.2 1 597 . 62 LEU CD2 C 23.20 0.2 1 598 . 63 GLY N N 107.30 0.1 1 599 . 63 GLY H H 9.19 0.02 1 600 . 63 GLY C C 171.73 0.2 1 601 . 63 GLY CA C 47.31 0.2 1 602 . 63 GLY HA2 H 3.82 0.02 2 603 . 63 GLY HA3 H 4.83 0.02 2 604 . 64 PHE N N 118.80 0.1 1 605 . 64 PHE H H 8.28 0.02 1 606 . 64 PHE C C 174.23 0.2 1 607 . 64 PHE CA C 57.63 0.2 1 608 . 64 PHE CB C 42.72 0.2 1 609 . 64 PHE HA H 4.93 0.02 1 610 . 64 PHE HB2 H 2.65 0.02 2 611 . 64 PHE HB3 H 3.75 0.02 2 612 . 64 PHE HD1 H 7.54 0.02 1 613 . 64 PHE HD2 H 7.54 0.02 1 614 . 65 LYS N N 124.90 0.1 1 615 . 65 LYS H H 8.50 0.02 1 616 . 65 LYS C C 175.87 0.2 1 617 . 65 LYS CA C 57.40 0.2 1 618 . 65 LYS CB C 30.70 0.2 1 619 . 65 LYS HA H 3.52 0.02 1 620 . 65 LYS HB2 H 1.35 0.02 2 621 . 65 LYS HB3 H 1.83 0.02 2 622 . 65 LYS CG C 24.50 0.2 1 623 . 65 LYS HG2 H 0.32 0.02 2 624 . 65 LYS HG3 H 0.63 0.02 2 625 . 65 LYS HD2 H 0.91 0.02 1 626 . 65 LYS HD3 H 0.91 0.02 1 627 . 66 GLY N N 105.00 0.1 1 628 . 66 GLY H H 8.32 0.02 1 629 . 66 GLY C C 174.31 0.2 1 630 . 66 GLY CA C 45.46 0.2 1 631 . 67 GLN N N 119.50 0.1 1 632 . 67 GLN H H 7.93 0.02 1 633 . 67 GLN C C 174.93 0.2 1 634 . 67 GLN CA C 53.18 0.2 1 635 . 67 GLN CB C 29.13 0.2 1 636 . 67 GLN HA H 4.54 0.02 1 637 . 67 GLN HB2 H 1.79 0.02 1 638 . 67 GLN HB3 H 1.79 0.02 1 639 . 68 ARG CA C 54.70 0.2 1 640 . 68 ARG HA H 5.18 0.02 1 641 . 68 ARG HB2 H 1.76 0.02 1 642 . 68 ARG HB3 H 1.76 0.02 1 643 . 68 ARG HG2 H 1.62 0.02 1 644 . 68 ARG HG3 H 1.62 0.02 1 645 . 69 ILE N N 123.00 0.1 1 646 . 69 ILE H H 9.03 0.02 1 647 . 69 ILE C C 174.23 0.2 1 648 . 69 ILE CA C 60.23 0.2 1 649 . 69 ILE CB C 41.41 0.2 1 650 . 69 ILE HA H 3.88 0.02 1 651 . 69 ILE HB H 1.63 0.02 1 652 . 69 ILE HG2 H 0.38 0.02 1 653 . 69 ILE CG2 C 18.60 0.2 1 654 . 69 ILE HG12 H 1.06 0.02 2 655 . 69 ILE HG13 H 1.16 0.02 2 656 . 69 ILE HD1 H 0.51 0.02 1 657 . 69 ILE CD1 C 15.40 0.2 1 658 . 70 LYS N N 125.40 0.1 1 659 . 70 LYS H H 8.13 0.02 1 660 . 70 LYS C C 177.43 0.2 1 661 . 70 LYS CA C 56.61 0.2 1 662 . 70 LYS CB C 32.82 0.2 1 663 . 70 LYS HA H 4.42 0.02 1 664 . 71 THR N N 116.40 0.1 1 665 . 71 THR H H 8.19 0.02 1 666 . 71 THR C C 175.25 0.2 1 667 . 71 THR CA C 62.19 0.2 1 668 . 71 THR CB C 64.82 0.2 1 669 . 71 THR HA H 4.01 0.02 1 670 . 71 THR HG2 H 1.03 0.02 1 671 . 71 THR CG2 C 26.00 0.2 1 672 . 72 VAL N N 113.20 0.1 1 673 . 72 VAL H H 8.25 0.02 1 674 . 72 VAL C C 178.22 0.2 1 675 . 72 VAL CA C 62.81 0.2 1 676 . 72 VAL CB C 33.42 0.2 1 677 . 72 VAL HA H 4.04 0.02 1 678 . 72 VAL HB H 2.18 0.02 1 679 . 72 VAL HG1 H 0.24 0.02 2 680 . 72 VAL HG2 H 0.68 0.02 2 681 . 72 VAL CG1 C 21.40 0.2 1 682 . 72 VAL CG2 C 17.10 0.2 1 683 . 73 GLU N N 118.30 0.1 1 684 . 73 GLU H H 9.50 0.02 1 685 . 73 GLU C C 176.34 0.2 1 686 . 73 GLU CA C 59.56 0.2 1 687 . 73 GLU CB C 27.05 0.2 1 688 . 73 GLU HA H 4.26 0.02 1 689 . 73 GLU HB2 H 2.06 0.02 1 690 . 73 GLU HB3 H 2.06 0.02 1 691 . 73 GLU HG2 H 2.32 0.02 1 692 . 73 GLU HG3 H 2.32 0.02 1 693 . 74 HIS N N 119.50 0.1 1 694 . 74 HIS H H 7.94 0.02 1 695 . 74 HIS HA H 4.46 0.02 1 696 . 74 HIS HB2 H 1.03 0.02 2 697 . 74 HIS HB3 H 1.47 0.02 2 698 . 74 HIS HE1 H 7.41 0.02 3 699 . 75 ILE N N 118.60 0.1 1 700 . 75 ILE H H 8.33 0.02 1 701 . 75 ILE CA C 61.70 0.2 1 702 . 75 ILE HA H 3.77 0.02 1 703 . 75 ILE HB H 1.77 0.02 1 704 . 75 ILE HG12 H 1.02 0.02 1 705 . 75 ILE HG13 H 1.02 0.02 1 706 . 75 ILE HG2 H 0.98 0.02 1 707 . 75 ILE CG2 C 17.80 0.2 1 708 . 75 ILE HD1 H 0.09 0.02 1 709 . 75 ILE CD1 C 12.80 0.2 1 710 . 76 LEU N N 121.00 0.1 1 711 . 76 LEU H H 7.59 0.02 1 712 . 76 LEU C C 178.14 0.2 1 713 . 76 LEU CA C 58.34 0.2 1 714 . 76 LEU CB C 43.28 0.2 1 715 . 76 LEU HA H 4.00 0.02 1 716 . 76 LEU HB2 H 1.74 0.02 2 717 . 76 LEU HB3 H 1.95 0.02 2 718 . 76 LEU HG H 1.02 0.02 1 719 . 76 LEU HD1 H 0.74 0.02 2 720 . 76 LEU HD2 H 0.68 0.02 2 721 . 76 LEU CD1 C 26.00 0.2 1 722 . 76 LEU CD2 C 22.70 0.2 1 723 . 77 SER N N 114.40 0.1 1 724 . 77 SER H H 7.52 0.02 1 725 . 77 SER C C 176.89 0.2 1 726 . 77 SER CA C 61.27 0.2 1 727 . 77 SER HA H 3.48 0.02 1 728 . 77 SER HB2 H 2.98 0.02 2 729 . 77 SER HB3 H 3.17 0.02 2 730 . 78 VAL N N 115.40 0.1 1 731 . 78 VAL H H 7.26 0.02 1 732 . 78 VAL C C 177.02 0.2 1 733 . 78 VAL CA C 68.15 0.2 1 734 . 78 VAL HA H 3.52 0.02 1 735 . 78 VAL HB H 2.19 0.02 1 736 . 78 VAL HG1 H 1.00 0.02 2 737 . 78 VAL HG2 H 1.64 0.02 2 738 . 78 VAL CG1 C 21.90 0.2 1 739 . 78 VAL CG2 C 24.30 0.2 1 740 . 79 LEU N N 116.40 0.1 1 741 . 79 LEU H H 7.73 0.02 1 742 . 79 LEU C C 177.20 0.2 1 743 . 79 LEU CA C 58.32 0.2 1 744 . 79 LEU HA H 3.87 0.02 1 745 . 79 LEU HB2 H 2.02 0.02 1 746 . 79 LEU HB3 H 2.02 0.02 1 747 . 79 LEU HG H 1.69 0.02 1 748 . 79 LEU HD1 H 0.63 0.02 2 749 . 79 LEU HD2 H 0.61 0.02 2 750 . 79 LEU CD1 C 27.20 0.2 1 751 . 79 LEU CD2 C 22.00 0.2 1 752 . 80 HIS N N 120.50 0.1 1 753 . 80 HIS H H 8.22 0.02 1 754 . 80 HIS C C 179.39 0.2 1 755 . 80 HIS CA C 56.80 0.2 1 756 . 80 HIS HA H 3.46 0.02 1 757 . 80 HIS HB2 H 2.53 0.02 2 758 . 80 HIS HB3 H 3.09 0.02 2 759 . 80 HIS HD2 H 6.57 0.02 1 760 . 81 LEU N N 119.00 0.1 1 761 . 81 LEU H H 8.62 0.02 1 762 . 81 LEU C C 179.02 0.2 1 763 . 81 LEU CA C 57.52 0.2 1 764 . 81 LEU CB C 43.01 0.2 1 765 . 81 LEU HA H 3.97 0.02 1 766 . 81 LEU HB2 H 1.93 0.02 2 767 . 81 LEU HB3 H 2.10 0.02 2 768 . 81 LEU HG H 1.35 0.02 1 769 . 81 LEU HD1 H 0.69 0.02 2 770 . 81 LEU HD2 H 0.71 0.02 2 771 . 81 LEU CD1 C 25.90 0.2 1 772 . 81 LEU CD2 C 25.90 0.02 1 773 . 82 LEU N N 115.90 0.1 1 774 . 82 LEU H H 7.58 0.02 1 775 . 82 LEU C C 174.47 0.2 1 776 . 82 LEU CA C 54.48 0.2 1 777 . 82 LEU CB C 42.75 0.2 1 778 . 82 LEU HA H 4.33 0.02 1 779 . 82 LEU HB2 H 1.65 0.02 2 780 . 82 LEU HB3 H 1.82 0.02 2 781 . 82 LEU HG H 1.57 0.02 1 782 . 82 LEU HD1 H 0.65 0.02 2 783 . 82 LEU HD2 H 0.84 0.02 2 784 . 82 LEU CD1 C 26.70 0.2 1 785 . 82 LEU CD2 C 22.60 0.2 1 786 . 83 GLU N N 117.10 0.1 1 787 . 83 GLU H H 7.87 0.02 1 788 . 83 GLU C C 174.70 0.2 1 789 . 83 GLU CA C 58.21 0.2 1 790 . 83 GLU CB C 27.50 0.2 1 791 . 83 GLU HA H 3.34 0.02 1 792 . 83 GLU HB2 H 2.09 0.02 2 793 . 83 GLU HB3 H 2.24 0.02 2 794 . 83 GLU HG2 H 2.44 0.02 1 795 . 83 GLU HG3 H 2.44 0.02 1 796 . 84 ILE N N 116.60 0.1 1 797 . 84 ILE H H 8.29 0.02 1 798 . 84 ILE C C 177.12 0.2 1 799 . 84 ILE CA C 60.31 0.2 1 800 . 84 ILE CB C 35.55 0.2 1 801 . 84 ILE HA H 3.91 0.02 1 802 . 84 ILE HB H 1.90 0.02 1 803 . 84 ILE HG2 H 0.66 0.02 1 804 . 84 ILE HG12 H 1.21 0.02 2 805 . 84 ILE HG13 H 1.32 0.02 2 806 . 84 ILE HD1 H 0.50 0.02 1 807 . 84 ILE CD1 C 11.20 0.2 1 808 . 85 THR N N 117.10 0.1 1 809 . 85 THR C C 172.98 0.2 1 810 . 85 THR CA C 62.31 0.2 1 811 . 85 THR CB C 71.89 0.2 1 812 . 85 THR H H 8.17 0.02 1 813 . 85 THR HA H 3.93 0.02 1 814 . 85 THR HB H 3.53 0.02 1 815 . 85 THR HG2 H 0.70 0.02 1 816 . 85 THR CG2 C 21.70 0.2 1 817 . 86 ASN N N 119.10 0.1 1 818 . 86 ASN H H 7.48 0.02 1 819 . 86 ASN C C 173.37 0.2 1 820 . 86 ASN CA C 51.89 0.2 1 821 . 86 ASN CB C 42.96 0.2 1 822 . 86 ASN HA H 5.39 0.02 1 823 . 86 ASN HB2 H 2.21 0.02 2 824 . 86 ASN HB3 H 2.65 0.02 2 825 . 87 VAL N N 120.80 0.1 1 826 . 87 VAL H H 8.06 0.02 1 827 . 87 VAL C C 173.68 0.2 1 828 . 87 VAL CA C 61.61 0.2 1 829 . 87 VAL CB C 37.54 0.2 1 830 . 87 VAL HA H 4.60 0.02 1 831 . 87 VAL HB H 1.94 0.02 1 832 . 87 VAL HG1 H 0.72 0.02 2 833 . 87 VAL HG2 H 0.85 0.02 2 834 . 87 VAL CG1 C 21.70 0.2 1 835 . 87 VAL CG2 C 24.90 0.2 1 836 . 88 THR N N 120.00 0.1 1 837 . 88 THR H H 8.18 0.02 1 838 . 88 THR C C 173.85 0.2 1 839 . 88 THR CA C 61.73 0.2 1 840 . 88 THR CB C 70.49 0.2 1 841 . 88 THR HA H 5.15 0.02 1 842 . 88 THR HB H 3.87 0.02 1 843 . 88 THR HG2 H 1.02 0.02 1 844 . 88 THR CG2 C 23.70 0.2 1 845 . 89 ILE N N 129.30 0.1 1 846 . 89 ILE H H 9.27 0.02 1 847 . 89 ILE C C 174.46 0.2 1 848 . 89 ILE CA C 60.46 0.2 1 849 . 89 ILE CB C 37.11 0.2 1 850 . 89 ILE HA H 4.54 0.02 1 851 . 89 ILE HB H 1.46 0.02 1 852 . 89 ILE HG2 H 0.77 0.02 1 853 . 89 ILE HG12 H 1.15 0.02 1 854 . 89 ILE HG13 H 1.15 0.02 1 855 . 89 ILE HD1 H 0.02 0.02 1 856 . 89 ILE CD1 C 13.70 0.2 1 857 . 90 GLU N N 132.70 0.1 1 858 . 90 GLU H H 9.90 0.02 1 859 . 90 GLU C C 175.09 0.2 1 860 . 90 GLU CA C 55.32 0.2 1 861 . 90 GLU CB C 31.26 0.2 1 862 . 90 GLU HA H 5.33 0.02 1 863 . 90 GLU HB2 H 1.75 0.02 2 864 . 90 GLU HB3 H 1.94 0.02 2 865 . 90 GLU HG2 H 2.18 0.02 2 866 . 90 GLU HG3 H 2.31 0.02 2 867 . 91 VAL N N 127.80 0.1 1 868 . 91 VAL H H 8.94 0.02 1 869 . 91 VAL C C 174.54 0.2 1 870 . 91 VAL CA C 61.51 0.2 1 871 . 91 VAL CB C 34.07 0.2 1 872 . 91 VAL HA H 4.64 0.02 1 873 . 91 VAL HB H 1.93 0.02 1 874 . 91 VAL HG1 H 0.65 0.02 2 875 . 91 VAL HG2 H 1.02 0.02 2 876 . 91 VAL CG1 C 20.00 0.2 1 877 . 91 VAL CG2 C 22.30 0.2 1 878 . 92 ILE N N 131.20 0.1 1 879 . 92 ILE H H 9.23 0.02 1 880 . 92 ILE C C 175.33 0.2 1 881 . 92 ILE CA C 60.92 0.2 1 882 . 92 ILE CB C 37.20 0.2 1 883 . 92 ILE HA H 4.36 0.02 1 884 . 92 ILE HB H 2.06 0.02 1 885 . 92 ILE HG2 H 1.00 0.02 1 886 . 92 ILE HG12 H 1.20 0.02 2 887 . 92 ILE HG13 H 1.48 0.02 2 888 . 92 ILE HD1 H 0.85 0.02 1 889 . 92 ILE CD1 C 14.00 0.2 1 890 . 93 GLY N N 112.00 0.1 1 891 . 93 GLY H H 7.75 0.02 1 892 . 93 GLY C C 173.29 0.2 1 893 . 93 GLY CA C 44.04 0.2 1 894 . 93 GLY HA2 H 3.89 0.02 2 895 . 93 GLY HA3 H 4.81 0.02 2 896 . 94 ASN N N 115.10 0.1 1 897 . 94 ASN H H 8.95 0.02 1 898 . 94 ASN CA C 53.42 0.2 1 899 . 94 ASN CB C 40.80 0.2 1 900 . 94 ASN HA H 4.81 0.02 1 901 . 94 ASN HB2 H 2.57 0.02 2 902 . 94 ASN HB3 H 2.88 0.02 2 903 . 95 GLU N N 121.20 0.1 1 904 . 95 GLU H H 7.43 0.02 1 905 . 95 GLU C C 173.45 0.2 1 906 . 95 GLU CA C 54.24 0.2 1 907 . 95 GLU CB C 33.37 0.2 1 908 . 95 GLU HA H 4.80 0.02 1 909 . 95 GLU HB2 H 1.57 0.02 1 910 . 95 GLU HB3 H 1.57 0.02 1 911 . 95 GLU HG2 H 1.74 0.02 1 912 . 95 GLU HG3 H 1.74 0.02 1 913 . 96 ILE N N 125.40 0.1 1 914 . 96 ILE H H 7.53 0.02 1 915 . 96 ILE C C 176.03 0.2 1 916 . 96 ILE CA C 56.82 0.2 1 917 . 96 ILE CB C 35.33 0.2 1 918 . 96 ILE HA H 4.07 0.02 1 919 . 96 ILE HB H 2.49 0.02 1 920 . 96 ILE HG2 H 1.01 0.02 1 921 . 96 ILE CG2 C 23.50 0.2 1 922 . 96 ILE HG12 H 1.59 0.02 2 923 . 96 ILE HG13 H 1.66 0.02 2 924 . 96 ILE HD1 H 0.67 0.02 1 925 . 96 ILE CD1 C 10.30 0.2 1 926 . 97 PRO C C 176.03 0.2 1 927 . 97 PRO CA C 63.39 0.2 1 928 . 97 PRO CB C 31.00 0.2 1 929 . 97 PRO HA H 3.88 0.02 1 930 . 97 PRO HB2 H 1.88 0.02 1 931 . 97 PRO HB3 H 1.88 0.02 1 932 . 97 PRO HG2 H 1.61 0.02 1 933 . 97 PRO HG3 H 1.61 0.02 1 934 . 97 PRO HD2 H 3.55 0.02 2 935 . 97 PRO HD3 H 3.73 0.02 2 936 . 98 ILE N N 122.20 0.1 1 937 . 98 ILE H H 8.29 0.02 1 938 . 98 ILE C C 176.65 0.2 1 939 . 98 ILE CA C 57.38 0.2 1 940 . 98 ILE CB C 39.31 0.2 1 941 . 98 ILE HA H 4.49 0.02 1 942 . 98 ILE HB H 2.20 0.02 1 943 . 98 ILE HG2 H 0.92 0.02 1 944 . 98 ILE CG2 C 19.10 0.2 1 945 . 98 ILE HG12 H 1.31 0.02 2 946 . 98 ILE HG13 H 1.52 0.02 2 947 . 98 ILE HD1 H 1.10 0.02 1 948 . 98 ILE CD1 C 12.90 0.2 1 949 . 99 LEU N N 124.90 0.1 1 950 . 99 LEU H H 9.18 0.02 1 951 . 99 LEU C C 175.95 0.2 1 952 . 99 LEU CA C 56.47 0.2 1 953 . 99 LEU CB C 36.23 0.2 1 954 . 99 LEU HA H 3.87 0.02 1 955 . 99 LEU HB2 H 2.15 0.02 1 956 . 99 LEU HB3 H 2.15 0.02 1 957 . 99 LEU HG H 1.36 0.02 1 958 . 99 LEU HD1 H -0.01 0.02 2 959 . 99 LEU HD2 H 0.73 0.02 2 960 . 99 LEU CD1 C 25.90 0.2 1 961 . 99 LEU CD2 C 22.40 0.2 1 962 . 100 ASP N N 122.20 0.1 1 963 . 100 ASP H H 7.42 0.02 1 964 . 100 ASP HA H 4.89 0.02 1 965 . 100 ASP HB2 H 1.35 0.02 2 966 . 100 ASP HB3 H 1.75 0.02 2 967 . 101 GLY N N 105.80 0.1 1 968 . 101 GLY H H 8.19 0.02 1 969 . 101 GLY C C 176.03 0.2 1 970 . 101 GLY CA C 45.92 0.2 1 971 . 101 GLY HA2 H 3.50 0.02 2 972 . 101 GLY HA3 H 4.85 0.02 2 973 . 102 SER H H 8.52 0.02 1 974 . 102 SER HA H 3.84 0.02 1 975 . 102 SER HB2 H 3.02 0.02 1 976 . 102 SER HB3 H 3.02 0.02 1 977 . 103 GLY N N 109.00 0.1 1 978 . 103 GLY H H 8.28 0.02 1 979 . 103 GLY C C 174.62 0.2 1 980 . 103 GLY CA C 46.44 0.2 1 981 . 103 GLY HA2 H 3.48 0.02 2 982 . 103 GLY HA3 H 4.51 0.02 2 983 . 104 TRP N N 124.70 0.1 1 984 . 104 TRP H H 8.76 0.02 1 985 . 104 TRP C C 176.03 0.2 1 986 . 104 TRP CA C 61.51 0.2 1 987 . 104 TRP CB C 31.24 0.2 1 988 . 104 TRP HA H 4.20 0.02 1 989 . 104 TRP HB2 H 3.13 0.02 2 990 . 104 TRP HB3 H 3.33 0.02 2 991 . 104 TRP HD1 H 7.11 0.02 1 992 . 104 TRP HE3 H 7.34 0.02 1 993 . 104 TRP HZ3 H 6.86 0.02 1 994 . 105 GLU N N 116.40 0.1 1 995 . 105 GLU H H 9.01 0.02 1 996 . 105 GLU C C 180.57 0.2 1 997 . 105 GLU CA C 60.11 0.2 1 998 . 105 GLU CB C 29.15 0.2 1 999 . 105 GLU HA H 3.62 0.02 1 1000 . 105 GLU HB2 H 1.86 0.02 1 1001 . 105 GLU HB3 H 1.86 0.02 1 1002 . 105 GLU HG2 H 2.16 0.02 2 1003 . 105 GLU HG3 H 2.31 0.02 2 1004 . 106 PHE N N 113.90 0.1 1 1005 . 106 PHE H H 6.75 0.02 1 1006 . 106 PHE C C 176.42 0.2 1 1007 . 106 PHE CA C 58.82 0.2 1 1008 . 106 PHE CB C 39.44 0.2 1 1009 . 106 PHE HA H 4.28 0.02 1 1010 . 106 PHE HB2 H 2.79 0.02 2 1011 . 106 PHE HB3 H 3.04 0.02 2 1012 . 106 PHE HD1 H 6.19 0.02 1 1013 . 106 PHE HD2 H 6.19 0.02 1 1014 . 106 PHE HE1 H 6.91 0.02 1 1015 . 106 PHE HE2 H 6.91 0.02 1 1016 . 106 PHE HZ H 7.22 0.02 1 1017 . 107 TYR N N 120.00 0.1 1 1018 . 107 TYR H H 8.47 0.02 1 1019 . 107 TYR C C 175.72 0.2 1 1020 . 107 TYR CA C 61.96 0.2 1 1021 . 107 TYR CB C 39.45 0.2 1 1022 . 107 TYR HA H 3.76 0.02 1 1023 . 107 TYR HB2 H 2.88 0.02 2 1024 . 107 TYR HB3 H 3.08 0.02 2 1025 . 107 TYR HD1 H 6.86 0.02 1 1026 . 107 TYR HD2 H 6.86 0.02 1 1027 . 107 TYR HE1 H 6.83 0.02 1 1028 . 107 TYR HE2 H 6.83 0.02 1 1029 . 108 GLU N N 118.50 0.1 1 1030 . 108 GLU C C 177.99 0.2 1 1031 . 108 GLU CA C 58.82 0.2 1 1032 . 108 GLU CB C 29.15 0.2 1 1033 . 108 GLU H H 8.63 0.02 1 1034 . 108 GLU HA H 3.55 0.02 1 1035 . 108 GLU HB2 H 1.12 0.02 2 1036 . 108 GLU HB3 H 1.39 0.02 2 1037 . 108 GLU HG2 H 1.78 0.02 1 1038 . 108 GLU HG3 H 1.78 0.02 1 1039 . 109 ALA N N 117.40 0.1 1 1040 . 109 ALA H H 6.85 0.02 1 1041 . 109 ALA C C 179.93 0.2 1 1042 . 109 ALA CA C 54.47 0.2 1 1043 . 109 ALA CB C 19.80 0.2 1 1044 . 109 ALA HA H 4.14 0.02 1 1045 . 109 ALA HB H 1.69 0.02 1 1046 . 110 ILE N N 117.10 0.1 1 1047 . 110 ILE H H 8.35 0.02 1 1048 . 110 ILE C C 178.29 0.2 1 1049 . 110 ILE CA C 65.76 0.2 1 1050 . 110 ILE CB C 37.89 0.2 1 1051 . 110 ILE HA H 3.48 0.02 1 1052 . 110 ILE HB H 2.16 0.02 1 1053 . 110 ILE HG2 H 0.78 0.02 1 1054 . 110 ILE HG12 H 1.51 0.02 1 1055 . 110 ILE HG13 H 1.51 0.02 1 1056 . 110 ILE HD1 H 0.61 0.02 1 1057 . 110 ILE CD1 C 13.40 0.2 1 1058 . 111 ARG N N 117.90 0.1 1 1059 . 111 ARG H H 8.30 0.02 1 1060 . 111 ARG C C 177.20 0.2 1 1061 . 111 ARG CA C 59.18 0.2 1 1062 . 111 ARG CB C 29.03 0.2 1 1063 . 111 ARG HA H 3.83 0.02 1 1064 . 111 ARG HB2 H 1.53 0.02 1 1065 . 111 ARG HB3 H 1.53 0.02 1 1066 . 111 ARG HG2 H 1.25 0.02 1 1067 . 111 ARG HG3 H 1.25 0.02 1 1068 . 111 ARG HD2 H 2.44 0.02 1 1069 . 111 ARG HD3 H 2.44 0.02 1 1070 . 112 LYS N N 116.40 0.1 1 1071 . 112 LYS H H 6.66 0.02 1 1072 . 112 LYS HA H 4.34 0.02 1 1073 . 112 LYS C C 176.71 0.2 1 1074 . 112 LYS CA C 56.94 0.2 1 1075 . 112 LYS CB C 32.92 0.2 1 1076 . 112 LYS HB2 H 1.77 0.02 1 1077 . 112 LYS HB3 H 1.77 0.02 1 1078 . 112 LYS HG2 H 1.94 0.02 1 1079 . 112 LYS HG3 H 1.94 0.02 1 1080 . 112 LYS HE2 H 2.93 0.02 1 1081 . 112 LYS HE3 H 2.93 0.02 1 1082 . 113 ASN N N 119.80 0.1 1 1083 . 113 ASN H H 8.02 0.02 1 1084 . 113 ASN C C 173.76 0.2 1 1085 . 113 ASN CA C 53.29 0.2 1 1086 . 113 ASN CB C 42.25 0.2 1 1087 . 113 ASN HA H 4.97 0.02 1 1088 . 113 ASN HB2 H 2.46 0.02 2 1089 . 113 ASN HB3 H 3.00 0.02 2 1090 . 114 ILE N N 122.00 0.1 1 1091 . 114 ILE H H 7.44 0.02 1 1092 . 114 ILE C C 174.78 0.2 1 1093 . 114 ILE CA C 63.85 0.2 1 1094 . 114 ILE CB C 39.53 0.2 1 1095 . 114 ILE HA H 3.98 0.02 1 1096 . 114 ILE HB H 2.00 0.02 1 1097 . 114 ILE HG2 H 0.90 0.02 1 1098 . 114 ILE HG12 H 1.75 0.02 1 1099 . 114 ILE HG13 H 1.75 0.02 1 1100 . 114 ILE HD1 H 0.86 0.02 1 1101 . 114 ILE CD1 C 14.20 0.2 1 1102 . 115 LEU N N 130.00 0.1 1 1103 . 115 LEU H H 8.54 0.02 1 1104 . 115 LEU C C 174.94 0.2 1 1105 . 115 LEU CA C 53.54 0.2 1 1106 . 115 LEU CB C 44.89 0.2 1 1107 . 115 LEU HA H 4.64 0.02 1 1108 . 115 LEU HB2 H 1.51 0.02 2 1109 . 115 LEU HB3 H 1.75 0.02 2 1110 . 115 LEU HG H 1.31 0.02 1 1111 . 115 LEU HD1 H 0.93 0.02 2 1112 . 115 LEU HD2 H 0.78 0.02 2 1113 . 115 LEU CD1 C 23.70 0.2 1 1114 . 115 LEU CD2 C 25.70 0.2 1 1115 . 116 ASN N N 126.40 0.1 1 1116 . 116 ASN H H 8.62 0.02 1 1117 . 116 ASN C C 175.48 0.2 1 1118 . 116 ASN CA C 54.47 0.2 1 1119 . 116 ASN CB C 39.67 0.2 1 1120 . 116 ASN HA H 4.77 0.02 1 1121 . 116 ASN HB2 H 2.65 0.02 2 1122 . 116 ASN HB3 H 2.76 0.02 2 1123 . 117 GLN N N 122.90 0.1 1 1124 . 117 GLN H H 8.98 0.02 1 1125 . 117 GLN C C 174.68 0.2 1 1126 . 117 GLN CA C 55.07 0.2 1 1127 . 117 GLN CB C 29.62 0.2 1 1128 . 117 GLN HA H 4.43 0.02 1 1129 . 117 GLN HB2 H 1.79 0.02 2 1130 . 117 GLN HB3 H 1.59 0.02 2 1131 . 117 GLN HG2 H 2.13 0.02 2 1132 . 117 GLN HG3 H 2.32 0.02 2 1133 . 118 ASN N N 116.60 0.1 1 1134 . 118 ASN H H 8.57 0.02 1 1135 . 118 ASN C C 174.85 0.2 1 1136 . 118 ASN CA C 53.89 0.2 1 1137 . 118 ASN CB C 39.68 0.2 1 1138 . 118 ASN HA H 4.92 0.02 1 1139 . 118 ASN HB2 H 2.69 0.02 2 1140 . 118 ASN HB3 H 2.86 0.02 2 1141 . 119 ARG N N 119.30 0.1 1 1142 . 119 ARG H H 7.31 0.02 1 1143 . 119 ARG C C 174.31 0.2 1 1144 . 119 ARG CA C 55.31 0.2 1 1145 . 119 ARG CB C 33.26 0.2 1 1146 . 119 ARG HA H 4.41 0.02 1 1147 . 119 ARG HB2 H 1.48 0.02 2 1148 . 119 ARG HB3 H 1.60 0.02 2 1149 . 119 ARG HG2 H 1.69 0.02 1 1150 . 119 ARG HG3 H 1.69 0.02 1 1151 . 119 ARG HD2 H 3.88 0.02 1 1152 . 119 ARG HD3 H 3.88 0.02 1 1153 . 120 GLU N N 125.60 0.1 1 1154 . 120 GLU H H 8.58 0.02 1 1155 . 120 GLU C C 176.42 0.2 1 1156 . 120 GLU CA C 57.04 0.2 1 1157 . 120 GLU CB C 30.33 0.2 1 1158 . 120 GLU HA H 4.47 0.02 1 1159 . 120 GLU HB2 H 1.88 0.02 2 1160 . 120 GLU HB3 H 2.04 0.02 2 1161 . 120 GLU HG2 H 2.22 0.02 1 1162 . 120 GLU HG3 H 2.22 0.02 1 1163 . 121 ILE N N 123.20 0.1 1 1164 . 121 ILE H H 8.30 0.02 1 1165 . 121 ILE C C 176.11 0.2 1 1166 . 121 ILE CA C 62.44 0.2 1 1167 . 121 ILE CB C 40.41 0.2 1 1168 . 121 ILE HA H 3.72 0.02 1 1169 . 121 ILE HB H 1.03 0.02 1 1170 . 121 ILE HG2 H -0.11 0.02 1 1171 . 121 ILE CG2 C 15.50 0.2 1 1172 . 121 ILE HG12 H 1.42 0.02 2 1173 . 121 ILE HG13 H 1.55 0.02 2 1174 . 121 ILE HD1 H 0.71 0.02 1 1175 . 121 ILE CD1 C 14.70 0.2 1 1176 . 122 ASP N N 128.30 0.1 1 1177 . 122 ASP H H 8.45 0.02 1 1178 . 122 ASP C C 174.93 0.2 1 1179 . 122 ASP CA C 52.54 0.2 1 1180 . 122 ASP CB C 40.81 0.2 1 1181 . 122 ASP HA H 4.86 0.02 1 1182 . 122 ASP HB2 H 2.52 0.02 2 1183 . 122 ASP HB3 H 2.69 0.02 2 1184 . 123 TYR N N 122.70 0.1 1 1185 . 123 TYR H H 7.74 0.02 1 1186 . 123 TYR C C 176.34 0.2 1 1187 . 123 TYR CA C 59.98 0.2 1 1188 . 123 TYR CB C 38.97 0.2 1 1189 . 123 TYR HA H 4.25 0.02 1 1190 . 123 TYR HB2 H 2.55 0.02 2 1191 . 123 TYR HB3 H 2.79 0.02 2 1192 . 123 TYR HD1 H 7.12 0.02 1 1193 . 123 TYR HD2 H 7.12 0.02 1 1194 . 123 TYR HE1 H 6.90 0.02 1 1195 . 123 TYR HE2 H 6.90 0.02 1 1196 . 124 PHE N N 124.40 0.1 1 1197 . 124 PHE H H 9.29 0.02 1 1198 . 124 PHE C C 174.08 0.2 1 1199 . 124 PHE CA C 58.57 0.2 1 1200 . 124 PHE CB C 39.10 0.2 1 1201 . 124 PHE HA H 4.42 0.02 1 1202 . 124 PHE HB2 H 2.73 0.02 2 1203 . 124 PHE HB3 H 3.27 0.02 2 1204 . 124 PHE HD1 H 7.20 0.02 1 1205 . 124 PHE HD2 H 7.20 0.02 1 1206 . 124 PHE HE1 H 7.11 0.02 1 1207 . 124 PHE HE2 H 7.11 0.02 1 1208 . 124 PHE HZ H 7.21 0.02 1 1209 . 125 VAL N N 128.60 0.1 1 1210 . 125 VAL H H 7.78 0.02 1 1211 . 125 VAL C C 175.72 0.2 1 1212 . 125 VAL CA C 60.57 0.2 1 1213 . 125 VAL CB C 33.62 0.2 1 1214 . 125 VAL HA H 4.73 0.02 1 1215 . 125 VAL HB H 1.89 0.02 1 1216 . 125 VAL HG1 H 0.79 0.02 2 1217 . 125 VAL HG2 H 0.82 0.02 2 1218 . 125 VAL CG1 C 20.60 0.2 1 1219 . 125 VAL CG2 C 21.20 0.2 1 1220 . 126 VAL N N 126.60 0.1 1 1221 . 126 VAL H H 8.01 0.02 1 1222 . 126 VAL C C 176.50 0.2 1 1223 . 126 VAL CA C 64.31 0.2 1 1224 . 126 VAL CB C 32.43 0.2 1 1225 . 126 VAL HA H 3.78 0.02 1 1226 . 126 VAL HB H 1.90 0.02 1 1227 . 126 VAL HG1 H 0.56 0.02 2 1228 . 126 VAL HG2 H 1.09 0.02 2 1229 . 126 VAL CG1 C 21.00 0.2 1 1230 . 126 VAL CG2 C 22.70 0.2 1 1231 . 127 GLU N N 127.80 0.1 1 1232 . 127 GLU H H 8.68 0.02 1 1233 . 127 GLU C C 175.76 0.2 1 1234 . 127 GLU CA C 57.64 0.2 1 1235 . 127 GLU CB C 31.96 0.2 1 1236 . 127 GLU HA H 4.32 0.02 1 1237 . 127 GLU HB2 H 1.91 0.02 2 1238 . 127 GLU HB3 H 2.09 0.02 2 1239 . 127 GLU HG2 H 2.30 0.02 1 1240 . 127 GLU HG3 H 2.30 0.02 1 1241 . 128 GLU N N 118.30 0.1 1 1242 . 128 GLU H H 7.57 0.02 1 1243 . 128 GLU C C 176.57 0.2 1 1244 . 128 GLU CA C 53.18 0.2 1 1245 . 128 GLU CB C 31.95 0.2 1 1246 . 128 GLU HA H 4.76 0.02 1 1247 . 128 GLU HB2 H 1.93 0.02 2 1248 . 128 GLU HB3 H 2.06 0.02 2 1249 . 128 GLU HG2 H 2.19 0.02 1 1250 . 128 GLU HG3 H 2.19 0.02 1 1251 . 129 PRO C C 176.57 0.2 1 1252 . 129 PRO CA C 62.55 0.2 1 1253 . 129 PRO CB C 31.46 0.2 1 1254 . 129 PRO HA H 5.14 0.02 1 1255 . 129 PRO HB2 H 2.25 0.02 1 1256 . 129 PRO HB3 H 2.25 0.02 1 1257 . 129 PRO HG2 H 1.94 0.02 1 1258 . 129 PRO HG3 H 1.94 0.02 1 1259 . 129 PRO HD2 H 3.72 0.02 1 1260 . 129 PRO HD3 H 3.72 0.02 1 1261 . 130 ILE N N 121.50 0.1 1 1262 . 130 ILE H H 8.60 0.02 1 1263 . 130 ILE C C 172.91 0.2 1 1264 . 130 ILE CA C 60.10 0.2 1 1265 . 130 ILE CB C 42.35 0.2 1 1266 . 130 ILE HA H 4.54 0.02 1 1267 . 130 ILE HB H 1.79 0.02 1 1268 . 130 ILE HG2 H 1.16 0.02 1 1269 . 130 ILE HG12 H 1.58 0.02 1 1270 . 130 ILE HG13 H 1.58 0.02 1 1271 . 130 ILE HD1 H 0.84 0.02 1 1272 . 130 ILE CD1 C 13.70 0.2 1 1273 . 131 ILE N N 124.90 0.1 1 1274 . 131 ILE H H 8.09 0.02 1 1275 . 131 ILE C C 175.49 0.2 1 1276 . 131 ILE CA C 60.21 0.2 1 1277 . 131 ILE CB C 41.89 0.2 1 1278 . 131 ILE HA H 5.11 0.02 1 1279 . 131 ILE HB H 1.72 0.02 1 1280 . 131 ILE HG2 H 0.88 0.02 1 1281 . 131 ILE CG2 C 17.30 0.2 1 1282 . 131 ILE HG12 H 1.62 0.02 1 1283 . 131 ILE HG13 H 1.62 0.02 1 1284 . 131 ILE HD1 H 0.86 0.02 1 1285 . 131 ILE CD1 C 14.00 0.2 1 1286 . 132 VAL N N 124.70 0.1 1 1287 . 132 VAL H H 9.02 0.02 1 1288 . 132 VAL C C 173.61 0.2 1 1289 . 132 VAL CA C 60.92 0.2 1 1290 . 132 VAL CB C 34.55 0.2 1 1291 . 132 VAL HA H 4.51 0.02 1 1292 . 132 VAL HB H 1.97 0.02 1 1293 . 132 VAL HG1 H 0.86 0.02 2 1294 . 132 VAL HG2 H 0.88 0.02 2 1295 . 132 VAL CG1 C 21.70 0.2 1 1296 . 132 VAL CG2 C 20.90 0.2 1 1297 . 133 GLU N N 123.90 0.1 1 1298 . 133 GLU H H 8.42 0.02 1 1299 . 133 GLU CA C 54.95 0.2 1 1300 . 133 GLU CB C 34.03 0.2 1 1301 . 133 GLU HA H 5.17 0.02 1 1302 . 133 GLU HB2 H 1.91 0.02 2 1303 . 133 GLU HB3 H 2.04 0.02 2 1304 . 133 GLU HG2 H 2.18 0.02 1 1305 . 133 GLU HG3 H 2.18 0.02 1 1306 . 134 ASP N N 122.20 0.1 1 1307 . 134 ASP H H 8.49 0.02 1 1308 . 134 ASP C C 175.39 0.2 1 1309 . 134 ASP CA C 54.53 0.2 1 1310 . 134 ASP CB C 44.44 0.2 1 1311 . 134 ASP HA H 4.68 0.02 1 1312 . 134 ASP HB2 H 2.50 0.02 1 1313 . 134 ASP HB3 H 2.50 0.02 1 1314 . 135 GLU N N 124.70 0.1 1 1315 . 135 GLU H H 8.99 0.02 1 1316 . 135 GLU C C 176.34 0.2 1 1317 . 135 GLU CA C 57.45 0.2 1 1318 . 135 GLU CB C 28.67 0.2 1 1319 . 135 GLU HA H 3.94 0.02 1 1320 . 135 GLU HB2 H 2.16 0.02 1 1321 . 135 GLU HB3 H 2.16 0.02 1 1322 . 135 GLU HG2 H 1.95 0.02 1 1323 . 135 GLU HG3 H 1.95 0.02 1 1324 . 136 GLY N N 109.80 0.1 1 1325 . 136 GLY H H 8.75 0.02 1 1326 . 136 GLY C C 174.01 0.2 1 1327 . 136 GLY CA C 45.92 0.2 1 1328 . 136 GLY HA2 H 3.72 0.02 2 1329 . 136 GLY HA3 H 4.10 0.02 2 1330 . 137 ARG N N 120.10 0.1 1 1331 . 137 ARG H H 7.81 0.02 1 1332 . 137 ARG C C 175.29 0.2 1 1333 . 137 ARG CA C 54.72 0.2 1 1334 . 137 ARG CB C 32.33 0.2 1 1335 . 137 ARG HA H 4.78 0.02 1 1336 . 137 ARG HB2 H 1.75 0.02 1 1337 . 137 ARG HB3 H 1.75 0.02 1 1338 . 137 ARG HG2 H 1.56 0.02 1 1339 . 137 ARG HG3 H 1.56 0.02 1 1340 . 137 ARG HD2 H 3.15 0.02 1 1341 . 137 ARG HD3 H 3.15 0.02 1 1342 . 138 LEU N N 122.00 0.1 1 1343 . 138 LEU H H 8.51 0.02 1 1344 . 138 LEU C C 174.15 0.2 1 1345 . 138 LEU CA C 55.51 0.2 1 1346 . 138 LEU CB C 46.77 0.2 1 1347 . 138 LEU HA H 5.32 0.02 1 1348 . 138 LEU HB2 H 1.76 0.02 1 1349 . 138 LEU HB3 H 1.76 0.02 1 1350 . 138 LEU HG H 1.04 0.02 1 1351 . 138 LEU HD1 H 0.77 0.02 2 1352 . 138 LEU HD2 H 0.84 0.02 2 1353 . 139 ILE N N 122.20 0.1 1 1354 . 139 ILE H H 9.09 0.02 1 1355 . 139 ILE C C 172.64 0.2 1 1356 . 139 ILE CA C 60.45 0.2 1 1357 . 139 ILE CB C 42.12 0.2 1 1358 . 139 ILE HA H 5.59 0.02 1 1359 . 139 ILE HB H 1.75 0.02 1 1360 . 139 ILE HG2 H 0.90 0.02 1 1361 . 139 ILE HG12 H 1.30 0.02 1 1362 . 139 ILE HG13 H 1.30 0.02 1 1363 . 139 ILE HD1 H 0.99 0.02 1 1364 . 139 ILE CD1 C 15.40 0.2 1 1365 . 140 LYS N N 126.40 0.1 1 1366 . 140 LYS H H 9.39 0.02 1 1367 . 140 LYS C C 174.52 0.2 1 1368 . 140 LYS CA C 54.12 0.2 1 1369 . 140 LYS CB C 37.07 0.2 1 1370 . 140 LYS HA H 5.47 0.02 1 1371 . 140 LYS HB2 H 1.78 0.02 2 1372 . 140 LYS HB3 H 1.94 0.02 2 1373 . 140 LYS HG2 H 1.51 0.02 1 1374 . 140 LYS HG3 H 1.51 0.02 1 1375 . 141 ALA N N 126.40 0.1 1 1376 . 141 ALA H H 9.05 0.02 1 1377 . 141 ALA C C 175.63 0.2 1 1378 . 141 ALA CA C 49.69 0.2 1 1379 . 141 ALA CB C 24.63 0.2 1 1380 . 141 ALA HA H 5.14 0.02 1 1381 . 141 ALA HB H 1.22 0.02 1 1382 . 142 GLU N N 118.60 0.1 1 1383 . 142 GLU H H 8.72 0.02 1 1384 . 142 GLU C C 176.03 0.2 1 1385 . 142 GLU CA C 53.67 0.2 1 1386 . 142 GLU CB C 32.66 0.2 1 1387 . 142 GLU HA H 4.46 0.02 1 1388 . 142 GLU HB2 H 1.82 0.02 2 1389 . 142 GLU HB3 H 1.99 0.02 2 1390 . 142 GLU HG2 H 2.06 0.02 1 1391 . 142 GLU HG3 H 2.06 0.02 1 1392 . 143 PRO C C 176.03 0.2 1 1393 . 143 PRO CA C 63.61 0.2 1 1394 . 143 PRO CB C 31.47 0.2 1 1395 . 143 PRO HA H 4.31 0.02 1 1396 . 143 PRO HB2 H 2.29 0.02 1 1397 . 143 PRO HB3 H 2.29 0.02 1 1398 . 143 PRO HD2 H 3.63 0.02 1 1399 . 143 PRO HD3 H 3.63 0.02 1 1400 . 144 SER N N 114.90 0.1 1 1401 . 144 SER H H 8.21 0.02 1 1402 . 144 SER C C 172.83 0.2 1 1403 . 144 SER CA C 58.09 0.2 1 1404 . 144 SER CB C 64.77 0.2 1 1405 . 144 SER HA H 4.26 0.02 1 1406 . 144 SER HB2 H 3.36 0.02 2 1407 . 144 SER HB3 H 3.95 0.02 2 1408 . 145 ASP N N 122.00 0.1 1 1409 . 145 ASP H H 8.19 0.02 1 1410 . 145 ASP C C 175.56 0.2 1 1411 . 145 ASP CA C 54.95 0.2 1 1412 . 145 ASP CB C 40.86 0.2 1 1413 . 145 ASP HA H 4.49 0.02 1 1414 . 145 ASP HB2 H 2.64 0.02 1 1415 . 145 ASP HB3 H 2.64 0.02 1 1416 . 146 THR N N 111.50 0.1 1 1417 . 146 THR H H 7.70 0.02 1 1418 . 146 THR C C 173.92 0.2 1 1419 . 146 THR CA C 59.50 0.2 1 1420 . 146 THR CB C 71.89 0.2 1 1421 . 146 THR HA H 4.49 0.02 1 1422 . 146 THR HB H 3.84 0.02 1 1423 . 146 THR HG2 H 1.03 0.02 1 1424 . 146 THR CG2 C 21.70 0.2 1 1425 . 147 LEU N N 126.60 0.1 1 1426 . 147 LEU H H 9.50 0.02 1 1427 . 147 LEU C C 174.46 0.2 1 1428 . 147 LEU CA C 56.24 0.2 1 1429 . 147 LEU CB C 41.40 0.2 1 1430 . 147 LEU HA H 5.09 0.02 1 1431 . 147 LEU HB2 H 1.99 0.02 2 1432 . 147 LEU HB3 H 2.07 0.02 2 1433 . 147 LEU HG H 1.19 0.02 1 1434 . 147 LEU HD1 H 0.73 0.02 2 1435 . 147 LEU HD2 H 1.02 0.02 2 1436 . 147 LEU CD2 C 22.40 0.2 1 1437 . 148 GLU N N 129.00 0.1 1 1438 . 148 GLU H H 8.54 0.02 1 1439 . 148 GLU C C 175.87 0.2 1 1440 . 148 GLU CA C 54.94 0.2 1 1441 . 148 GLU CB C 33.14 0.2 1 1442 . 148 GLU HA H 5.39 0.02 1 1443 . 148 GLU HB2 H 1.98 0.02 2 1444 . 148 GLU HB3 H 2.05 0.02 2 1445 . 148 GLU HG2 H 2.21 0.02 1 1446 . 148 GLU HG3 H 2.21 0.02 1 1447 . 149 VAL N N 125.60 0.1 1 1448 . 149 VAL H H 9.46 0.02 1 1449 . 149 VAL C C 173.87 0.2 1 1450 . 149 VAL CA C 61.61 0.2 1 1451 . 149 VAL CB C 36.43 0.2 1 1452 . 149 VAL HA H 5.10 0.02 1 1453 . 149 VAL HB H 2.06 0.02 1 1454 . 149 VAL HG1 H 0.98 0.02 2 1455 . 149 VAL HG2 H 0.76 0.02 2 1456 . 149 VAL CG1 C 23.90 0.2 1 1457 . 149 VAL CG2 C 20.60 0.2 1 1458 . 150 THR N N 126.60 0.1 1 1459 . 150 THR H H 9.15 0.02 1 1460 . 150 THR C C 172.82 0.2 1 1461 . 150 THR CA C 61.39 0.2 1 1462 . 150 THR CB C 71.10 0.2 1 1463 . 150 THR HA H 5.79 0.02 1 1464 . 150 THR HB H 4.12 0.02 1 1465 . 150 THR HG2 H 1.15 0.02 1 1466 . 150 THR CG2 C 21.40 0.2 1 1467 . 151 TYR N N 126.60 0.1 1 1468 . 151 TYR H H 8.52 0.02 1 1469 . 151 TYR C C 172.59 0.2 1 1470 . 151 TYR CA C 56.45 0.2 1 1471 . 151 TYR CB C 44.13 0.2 1 1472 . 151 TYR HA H 5.33 0.02 1 1473 . 151 TYR HB2 H 2.49 0.02 2 1474 . 151 TYR HB3 H 3.09 0.02 2 1475 . 151 TYR HD1 H 6.80 0.02 1 1476 . 151 TYR HD2 H 6.80 0.02 1 1477 . 151 TYR HE1 H 6.84 0.02 1 1478 . 151 TYR HE2 H 6.84 0.02 1 1479 . 152 GLU N N 131.20 0.1 1 1480 . 152 GLU H H 8.59 0.02 1 1481 . 152 GLU C C 172.90 0.2 1 1482 . 152 GLU CA C 54.36 0.2 1 1483 . 152 GLU CB C 34.09 0.2 1 1484 . 152 GLU HA H 5.35 0.02 1 1485 . 152 GLU HB2 H 1.85 0.02 2 1486 . 152 GLU HB3 H 2.21 0.02 2 1487 . 152 GLU HG2 H 2.43 0.02 1 1488 . 152 GLU HG3 H 2.43 0.02 1 1489 . 153 GLY N N 110.00 0.1 1 1490 . 153 GLY H H 8.79 0.02 1 1491 . 153 GLY C C 170.56 0.2 1 1492 . 153 GLY CA C 43.81 0.2 1 1493 . 153 GLY HA2 H 3.32 0.02 2 1494 . 153 GLY HA3 H 4.16 0.02 2 1495 . 154 GLU N N 119.50 0.1 1 1496 . 154 GLU H H 7.46 0.02 1 1497 . 154 GLU C C 174.07 0.2 1 1498 . 154 GLU CA C 55.60 0.2 1 1499 . 154 GLU CB C 32.20 0.2 1 1500 . 154 GLU HA H 4.54 0.02 1 1501 . 154 GLU HB2 H 1.70 0.02 2 1502 . 154 GLU HB3 H 1.81 0.02 2 1503 . 154 GLU HG2 H 1.98 0.02 1 1504 . 154 GLU HG3 H 1.98 0.02 1 1505 . 155 PHE N N 125.90 0.1 1 1506 . 155 PHE H H 8.19 0.02 1 1507 . 155 PHE C C 176.42 0.2 1 1508 . 155 PHE CA C 56.35 0.2 1 1509 . 155 PHE CB C 40.61 0.2 1 1510 . 155 PHE HA H 4.85 0.02 1 1511 . 155 PHE HB2 H 3.08 0.02 2 1512 . 155 PHE HB3 H 3.22 0.02 2 1513 . 155 PHE HD1 H 7.47 0.02 1 1514 . 155 PHE HD2 H 7.47 0.02 1 1515 . 155 PHE HE1 H 7.33 0.02 1 1516 . 155 PHE HE2 H 7.33 0.02 1 1517 . 156 LYS N N 122.70 0.1 1 1518 . 156 LYS H H 8.14 0.02 1 1519 . 156 LYS C C 175.41 0.2 1 1520 . 156 LYS CA C 55.41 0.2 1 1521 . 156 LYS CB C 30.53 0.2 1 1522 . 156 LYS HA H 4.35 0.02 1 1523 . 156 LYS HB2 H 1.62 0.02 2 1524 . 156 LYS HB3 H 1.79 0.02 2 1525 . 156 LYS HG2 H 0.81 0.02 2 1526 . 156 LYS HG3 H 0.98 0.02 2 1527 . 157 ASN N N 118.60 0.1 1 1528 . 157 ASN H H 7.95 0.02 1 1529 . 157 ASN C C 176.58 0.2 1 1530 . 157 ASN CA C 51.66 0.2 1 1531 . 157 ASN CB C 39.67 0.2 1 1532 . 157 ASN HA H 4.98 0.02 1 1533 . 157 ASN HB2 H 2.99 0.02 2 1534 . 157 ASN HB3 H 3.15 0.02 2 1535 . 158 PHE N N 115.40 0.1 1 1536 . 158 PHE H H 7.57 0.02 1 1537 . 158 PHE C C 175.25 0.2 1 1538 . 158 PHE CA C 59.36 0.2 1 1539 . 158 PHE CB C 38.51 0.2 1 1540 . 158 PHE HA H 4.50 0.02 1 1541 . 158 PHE HB2 H 3.16 0.02 2 1542 . 158 PHE HB3 H 3.34 0.02 2 1543 . 158 PHE HD1 H 7.25 0.02 1 1544 . 158 PHE HD2 H 7.25 0.02 1 1545 . 158 PHE HE1 H 7.28 0.02 1 1546 . 158 PHE HE2 H 7.28 0.02 1 1547 . 158 PHE HZ H 7.04 0.02 1 1548 . 159 LEU N N 121.50 0.1 1 1549 . 159 LEU H H 6.74 0.02 1 1550 . 159 LEU C C 178.21 0.2 1 1551 . 159 LEU CA C 56.57 0.2 1 1552 . 159 LEU CB C 42.10 0.2 1 1553 . 159 LEU HA H 3.90 0.02 1 1554 . 159 LEU HB2 H 1.73 0.02 1 1555 . 159 LEU HB3 H 1.73 0.02 1 1556 . 159 LEU HG H 1.20 0.02 1 1557 . 159 LEU HD1 H 0.30 0.02 2 1558 . 159 LEU HD2 H 0.64 0.02 2 1559 . 159 LEU CD1 C 26.10 0.2 1 1560 . 159 LEU CD2 C 22.90 0.2 1 1561 . 160 GLY N N 104.40 0.1 1 1562 . 160 GLY H H 7.31 0.02 1 1563 . 160 GLY C C 173.40 0.2 1 1564 . 160 GLY CA C 46.74 0.2 1 1565 . 160 GLY HA2 H 3.96 0.02 2 1566 . 160 GLY HA3 H 4.04 0.02 2 1567 . 161 ARG N N 125.70 0.1 1 1568 . 161 ARG H H 8.27 0.02 1 1569 . 161 ARG C C 176.42 0.2 1 1570 . 161 ARG CA C 55.77 0.2 1 1571 . 161 ARG CB C 30.93 0.2 1 1572 . 161 ARG HA H 5.03 0.02 1 1573 . 161 ARG HB2 H 1.99 0.02 1 1574 . 161 ARG HB3 H 1.99 0.02 1 1575 . 161 ARG HG2 H 1.82 0.02 1 1576 . 161 ARG HG3 H 1.82 0.02 1 1577 . 161 ARG HD2 H 3.32 0.02 1 1578 . 161 ARG HD3 H 3.32 0.02 1 1579 . 162 GLN N N 123.70 0.1 1 1580 . 162 GLN H H 8.45 0.02 1 1581 . 162 GLN C C 173.88 0.2 1 1582 . 162 GLN CA C 54.95 0.2 1 1583 . 162 GLN CB C 35.01 0.2 1 1584 . 162 GLN HA H 4.99 0.02 1 1585 . 162 GLN HB2 H 2.20 0.02 1 1586 . 162 GLN HB3 H 2.20 0.02 1 1587 . 162 GLN HG2 H 1.91 0.02 1 1588 . 162 GLN HG3 H 1.91 0.02 1 1589 . 163 LYS N N 120.30 0.1 1 1590 . 163 LYS H H 8.55 0.02 1 1591 . 163 LYS C C 174.78 0.2 1 1592 . 163 LYS CA C 55.16 0.2 1 1593 . 163 LYS CB C 37.03 0.2 1 1594 . 163 LYS HA H 5.74 0.02 1 1595 . 163 LYS HB2 H 1.59 0.02 2 1596 . 163 LYS HB3 H 1.82 0.02 2 1597 . 163 LYS HG2 H 1.17 0.02 2 1598 . 163 LYS HG3 H 1.33 0.02 2 1599 . 163 LYS HD2 H 1.60 0.02 1 1600 . 163 LYS HD3 H 1.60 0.02 1 1601 . 164 PHE N N 122.90 0.1 1 1602 . 164 PHE H H 8.49 0.02 1 1603 . 164 PHE C C 172.51 0.2 1 1604 . 164 PHE CA C 58.78 0.2 1 1605 . 164 PHE CB C 43.90 0.2 1 1606 . 164 PHE HA H 4.71 0.02 1 1607 . 164 PHE HB2 H 2.48 0.02 2 1608 . 164 PHE HB3 H 3.12 0.02 2 1609 . 164 PHE HD1 H 7.11 0.02 1 1610 . 164 PHE HD2 H 7.11 0.02 1 1611 . 164 PHE HE1 H 7.26 0.02 1 1612 . 164 PHE HE2 H 7.26 0.02 1 1613 . 165 THR N N 124.40 0.1 1 1614 . 165 THR H H 7.18 0.02 1 1615 . 165 THR C C 172.20 0.2 1 1616 . 165 THR CA C 61.96 0.2 1 1617 . 165 THR CB C 71.17 0.2 1 1618 . 165 THR HA H 4.88 0.02 1 1619 . 165 THR HB H 3.39 0.02 1 1620 . 165 THR HG2 H 0.89 0.02 1 1621 . 165 THR CG2 C 21.40 0.2 1 1622 . 166 PHE N N 128.60 0.1 1 1623 . 166 PHE H H 9.46 0.02 1 1624 . 166 PHE C C 172.59 0.2 1 1625 . 166 PHE CA C 56.58 0.2 1 1626 . 166 PHE CB C 42.95 0.2 1 1627 . 166 PHE HA H 4.65 0.02 1 1628 . 166 PHE HB2 H 2.97 0.02 2 1629 . 166 PHE HB3 H 3.12 0.02 2 1630 . 166 PHE HD1 H 6.89 0.02 1 1631 . 166 PHE HD2 H 6.89 0.02 1 1632 . 166 PHE HE1 H 7.22 0.02 1 1633 . 166 PHE HE2 H 7.22 0.02 1 1634 . 166 PHE HZ H 7.01 0.02 1 1635 . 167 VAL N N 125.90 0.1 1 1636 . 167 VAL H H 6.72 0.02 1 1637 . 167 VAL C C 173.28 0.2 1 1638 . 167 VAL CA C 59.87 0.2 1 1639 . 167 VAL CB C 34.54 0.2 1 1640 . 167 VAL HA H 4.19 0.02 1 1641 . 167 VAL HB H 1.58 0.02 1 1642 . 167 VAL HG1 H 0.78 0.02 2 1643 . 167 VAL HG2 H 0.65 0.02 2 1644 . 167 VAL CG1 C 20.60 0.2 1 1645 . 167 VAL CG2 C 20.60 0.2 1 1646 . 168 GLU N N 122.50 0.1 1 1647 . 168 GLU H H 7.33 0.02 1 1648 . 168 GLU C C 175.17 0.2 1 1649 . 168 GLU CA C 58.21 0.2 1 1650 . 168 GLU CB C 30.57 0.2 1 1651 . 168 GLU HA H 3.89 0.02 1 1652 . 168 GLU HB2 H 2.10 0.02 2 1653 . 168 GLU HB3 H 2.22 0.02 2 1654 . 168 GLU HG2 H 2.32 0.02 2 1655 . 168 GLU HG3 H 2.48 0.02 2 1656 . 169 GLY N N 113.70 0.1 1 1657 . 169 GLY H H 9.49 0.02 1 1658 . 169 GLY C C 175.79 0.2 1 1659 . 169 GLY CA C 44.87 0.2 1 1660 . 169 GLY HA2 H 3.98 0.02 2 1661 . 169 GLY HA3 H 4.47 0.02 2 1662 . 170 ASN N N 119.60 0.1 1 1663 . 170 ASN H H 7.60 0.02 1 1664 . 170 ASN C C 177.20 0.2 1 1665 . 170 ASN CA C 52.25 0.2 1 1666 . 170 ASN CB C 38.74 0.2 1 1667 . 170 ASN HA H 5.45 0.02 1 1668 . 170 ASN HB2 H 2.72 0.02 2 1669 . 170 ASN HB3 H 3.11 0.02 2 1670 . 171 GLU N N 121.20 0.1 1 1671 . 171 GLU H H 9.69 0.02 1 1672 . 171 GLU C C 178.09 0.2 1 1673 . 171 GLU CA C 62.33 0.2 1 1674 . 171 GLU CB C 28.44 0.2 1 1675 . 171 GLU HA H 4.05 0.02 1 1676 . 171 GLU HB2 H 2.05 0.02 1 1677 . 171 GLU HB3 H 2.05 0.02 1 1678 . 171 GLU HG2 H 2.24 0.02 1 1679 . 171 GLU HG3 H 2.24 0.02 1 1680 . 172 GLU N N 121.20 0.1 1 1681 . 172 GLU H H 9.54 0.02 1 1682 . 172 GLU C C 177.08 0.2 1 1683 . 172 GLU CA C 59.98 0.2 1 1684 . 172 GLU CB C 28.66 0.2 1 1685 . 172 GLU HA H 3.89 0.02 1 1686 . 173 GLU N N 116.30 0.1 1 1687 . 173 GLU H H 8.05 0.02 1 1688 . 173 GLU C C 176.81 0.2 1 1689 . 173 GLU CA C 57.39 0.2 1 1690 . 173 GLU CB C 30.31 0.2 1 1691 . 173 GLU HA H 4.22 0.02 1 1692 . 173 GLU HB2 H 2.40 0.02 1 1693 . 173 GLU HB3 H 2.40 0.02 1 1694 . 173 GLU HG2 H 2.26 0.02 1 1695 . 173 GLU HG3 H 2.26 0.02 1 1696 . 174 ILE N N 105.10 0.1 1 1697 . 174 ILE H H 7.44 0.02 1 1698 . 174 ILE CA C 61.57 0.2 1 1699 . 174 ILE CB C 41.55 0.2 1 1700 . 174 ILE HA H 4.42 0.02 1 1701 . 174 ILE HB H 1.86 0.02 1 1702 . 174 ILE HG2 H 0.82 0.02 1 1703 . 174 ILE CG2 C 19.40 0.2 1 1704 . 174 ILE HG12 H 1.05 0.02 1 1705 . 174 ILE HG13 H 1.05 0.02 1 1706 . 174 ILE HD1 H 0.26 0.02 1 1707 . 174 ILE CD1 C 15.10 0.2 1 1708 . 175 VAL N N 115.40 0.1 1 1709 . 175 VAL H H 7.44 0.02 1 1710 . 175 VAL C C 173.77 0.2 1 1711 . 175 VAL CA C 64.83 0.2 1 1712 . 175 VAL CB C 32.20 0.2 1 1713 . 175 VAL HA H 3.38 0.02 1 1714 . 175 VAL HB H 1.83 0.02 1 1715 . 175 VAL HG1 H 0.61 0.02 2 1716 . 175 VAL HG2 H 0.64 0.02 2 1717 . 175 VAL CG1 C 19.70 0.2 1 1718 . 175 VAL CG2 C 21.10 0.2 1 1719 . 176 LEU N N 115.10 0.1 1 1720 . 176 LEU H H 7.03 0.02 1 1721 . 176 LEU C C 176.80 0.2 1 1722 . 176 LEU CA C 55.31 0.2 1 1723 . 176 LEU CB C 41.89 0.2 1 1724 . 176 LEU HA H 4.46 0.02 1 1725 . 176 LEU HB2 H 1.40 0.02 2 1726 . 176 LEU HB3 H 1.67 0.02 2 1727 . 176 LEU HG H 1.20 0.02 1 1728 . 176 LEU HD1 H 0.42 0.02 2 1729 . 176 LEU HD2 H 0.07 0.02 2 1730 . 176 LEU CD1 C 24.90 0.2 1 1731 . 176 LEU CD2 C 24.40 0.2 1 1732 . 177 ALA N N 122.00 0.1 1 1733 . 177 ALA H H 7.23 0.02 1 1734 . 177 ALA CA C 52.14 0.2 1 1735 . 177 ALA CB C 20.03 0.2 1 1736 . 177 ALA HA H 4.34 0.02 1 1737 . 177 ALA HB H 1.27 0.02 1 1738 . 178 ARG N N 132.20 0.1 1 1739 . 178 ARG H H 10.39 0.02 1 1740 . 178 ARG C C 174.70 0.2 1 1741 . 178 ARG CA C 56.94 0.2 1 1742 . 178 ARG CB C 33.98 0.2 1 1743 . 178 ARG HA H 3.89 0.02 1 1744 . 178 ARG HB2 H 1.71 0.02 1 1745 . 178 ARG HB3 H 1.71 0.02 1 1746 . 179 THR N N 113.90 0.1 1 1747 . 179 THR H H 6.90 0.02 1 1748 . 179 THR C C 171.18 0.2 1 1749 . 179 THR CA C 65.34 0.2 1 1750 . 179 THR CB C 69.54 0.2 1 1751 . 179 THR HA H 3.11 0.02 1 1752 . 179 THR HB H 3.82 0.02 1 1753 . 179 THR HG2 H 1.15 0.02 1 1754 . 179 THR CG2 C 21.40 0.2 1 1755 . 180 PHE N N 116.80 0.1 1 1756 . 180 PHE H H 6.42 0.02 1 1757 . 180 PHE C C 171.89 0.2 1 1758 . 180 PHE CA C 54.24 0.2 1 1759 . 180 PHE CB C 43.18 0.2 1 1760 . 180 PHE HA H 6.04 0.02 1 1761 . 180 PHE HB2 H 2.52 0.02 2 1762 . 180 PHE HB3 H 2.76 0.02 2 1763 . 180 PHE HD1 H 6.78 0.02 1 1764 . 180 PHE HD2 H 6.78 0.02 1 1765 . 180 PHE HE1 H 6.89 0.02 1 1766 . 180 PHE HE2 H 6.89 0.02 1 1767 . 180 PHE HZ H 7.30 0.02 1 1768 . 181 CYS N N 112.00 0.1 1 1769 . 181 CYS H H 8.58 0.02 1 1770 . 181 CYS CA C 55.99 0.2 1 1771 . 181 CYS CB C 31.00 0.2 1 1772 . 181 CYS HA H 4.35 0.02 1 1773 . 181 CYS HB2 H 2.49 0.02 2 1774 . 181 CYS HB3 H 2.83 0.02 2 1775 . 182 PHE N N 120.30 0.1 1 1776 . 182 PHE H H 8.54 0.02 1 1777 . 182 PHE C C 178.22 0.2 1 1778 . 182 PHE CA C 55.87 0.2 1 1779 . 182 PHE CB C 38.50 0.2 1 1780 . 182 PHE HA H 5.20 0.02 1 1781 . 182 PHE HB2 H 1.30 0.02 1 1782 . 182 PHE HD1 H 7.04 0.02 1 1783 . 182 PHE HD2 H 7.04 0.02 1 1784 . 182 PHE HE1 H 7.30 0.02 1 1785 . 182 PHE HE2 H 7.30 0.02 1 1786 . 182 PHE HZ H 6.92 0.02 3 1787 . 183 ASP N N 124.40 0.1 1 1788 . 183 ASP H H 9.11 0.02 1 1789 . 183 ASP C C 178.85 0.2 1 1790 . 183 ASP CA C 57.10 0.2 1 1791 . 183 ASP CB C 38.03 0.2 1 1792 . 183 ASP HA H 3.83 0.02 1 1793 . 183 ASP HB2 H 2.49 0.02 2 1794 . 183 ASP HB3 H 2.88 0.02 2 1795 . 184 TRP N N 119.50 0.1 1 1796 . 184 TRP H H 8.09 0.02 1 1797 . 184 TRP C C 176.61 0.2 1 1798 . 184 TRP CA C 58.95 0.2 1 1799 . 184 TRP CB C 27.73 0.2 1 1800 . 184 TRP HA H 4.73 0.02 1 1801 . 184 TRP HB2 H 3.42 0.02 2 1802 . 184 TRP HB3 H 3.64 0.02 2 1803 . 184 TRP HD1 H 7.17 0.02 1 1804 . 184 TRP HE3 H 7.29 0.02 1 1805 . 185 GLU N N 120.70 0.1 1 1806 . 185 GLU H H 7.71 0.02 1 1807 . 185 GLU C C 177.59 0.2 1 1808 . 185 GLU CA C 56.82 0.2 1 1809 . 185 GLU CB C 31.73 0.2 1 1810 . 185 GLU HA H 4.53 0.02 1 1811 . 185 GLU HB2 H 1.79 0.02 2 1812 . 185 GLU HB3 H 2.07 0.02 2 1813 . 185 GLU HG2 H 2.19 0.02 1 1814 . 185 GLU HG3 H 2.19 0.02 1 1815 . 186 ILE N N 119.80 0.1 1 1816 . 186 ILE H H 7.12 0.02 1 1817 . 186 ILE C C 177.04 0.2 1 1818 . 186 ILE CA C 67.01 0.2 1 1819 . 186 ILE CB C 38.37 0.2 1 1820 . 186 ILE HA H 3.25 0.02 1 1821 . 186 ILE HB H 1.78 0.02 1 1822 . 186 ILE HG2 H 0.78 0.02 1 1823 . 186 ILE CG2 C 17.30 0.2 1 1824 . 186 ILE HD1 H 0.61 0.02 1 1825 . 186 ILE CD1 C 13.70 0.2 1 1826 . 187 GLU N N 117.60 0.1 1 1827 . 187 GLU H H 8.59 0.02 1 1828 . 187 GLU C C 178.45 0.2 1 1829 . 187 GLU CA C 59.63 0.2 1 1830 . 187 GLU CB C 29.16 0.2 1 1831 . 187 GLU HA H 3.93 0.02 1 1832 . 187 GLU HB2 H 1.75 0.02 2 1833 . 187 GLU HB3 H 1.90 0.02 2 1834 . 187 GLU HG2 H 2.02 0.02 2 1835 . 187 GLU HG3 H 2.14 0.02 2 1836 . 188 HIS N N 119.00 0.1 1 1837 . 188 HIS H H 7.57 0.02 1 1838 . 188 HIS C C 175.72 0.2 1 1839 . 188 HIS CA C 59.40 0.2 1 1840 . 188 HIS CB C 30.30 0.2 1 1841 . 188 HIS HA H 4.29 0.02 1 1842 . 188 HIS HB2 H 3.28 0.02 1 1843 . 188 HIS HB3 H 3.28 0.02 1 1844 . 189 ILE N N 120.00 0.1 1 1845 . 189 ILE H H 7.84 0.02 1 1846 . 189 ILE HB H 1.76 0.02 1 1847 . 189 ILE HD1 H 0.56 0.02 1 1848 . 189 ILE CD1 C 13.10 0.2 1 1849 . 190 LYS N N 116.40 0.1 1 1850 . 190 LYS H H 8.13 0.02 1 1851 . 190 LYS HA H 4.32 0.02 1 1852 . 190 LYS HB2 H 1.76 0.02 2 1853 . 190 LYS HB3 H 1.83 0.02 2 1854 . 190 LYS HG2 H 1.58 0.02 1 1855 . 190 LYS HG3 H 1.58 0.02 1 1856 . 190 LYS HD2 H 1.41 0.02 1 1857 . 190 LYS HD3 H 1.41 0.02 1 1858 . 191 LYS N N 122.00 0.1 1 1859 . 191 LYS H H 8.17 0.02 1 1860 . 191 LYS C C 178.60 0.2 1 1861 . 191 LYS CA C 59.38 0.2 1 1862 . 191 LYS CB C 32.32 0.2 1 1863 . 191 LYS HA H 4.06 0.02 1 1864 . 191 LYS HB2 H 1.93 0.02 2 1865 . 191 LYS HB3 H 2.08 0.02 2 1866 . 191 LYS HG2 H 1.52 0.02 2 1867 . 191 LYS HG3 H 1.71 0.02 2 1868 . 192 VAL N N 110.80 0.1 1 1869 . 192 VAL H H 7.25 0.02 1 1870 . 192 VAL C C 176.10 0.2 1 1871 . 192 VAL CA C 61.38 0.2 1 1872 . 192 VAL CB C 31.02 0.2 1 1873 . 192 VAL HA H 4.34 0.02 1 1874 . 192 VAL HB H 2.40 0.02 1 1875 . 192 VAL HG1 H 0.83 0.02 2 1876 . 192 VAL HG2 H 0.85 0.02 2 1877 . 192 VAL CG1 C 20.90 0.2 1 1878 . 192 VAL CG2 C 18.70 0.2 1 1879 . 193 GLY N N 108.60 0.1 1 1880 . 193 GLY H H 7.65 0.02 1 1881 . 193 GLY C C 173.69 0.2 1 1882 . 193 GLY CA C 45.92 0.2 1 1883 . 193 GLY HA2 H 3.72 0.02 2 1884 . 193 GLY HA3 H 4.29 0.02 2 1885 . 194 LEU N N 119.50 0.1 1 1886 . 194 LEU H H 7.28 0.02 1 1887 . 194 LEU C C 177.20 0.2 1 1888 . 194 LEU CA C 52.94 0.2 1 1889 . 194 LEU CB C 43.51 0.2 1 1890 . 194 LEU HA H 4.75 0.02 1 1891 . 194 LEU HB2 H 1.46 0.02 2 1892 . 194 LEU HB3 H 1.58 0.02 2 1893 . 194 LEU HG H 1.25 0.02 1 1894 . 194 LEU HD1 H 0.44 0.02 2 1895 . 194 LEU HD2 H 0.43 0.02 2 1896 . 194 LEU CD1 C 21.70 0.2 1 1897 . 194 LEU CD2 C 26.10 0.2 1 1898 . 195 GLY N N 107.40 0.1 1 1899 . 195 GLY H H 10.00 0.02 1 1900 . 195 GLY CA C 47.56 0.2 1 1901 . 195 GLY HA2 H 3.46 0.02 2 1902 . 195 GLY HA3 H 3.69 0.02 2 1903 . 196 LYS N N 118.80 0.1 1 1904 . 196 LYS H H 7.73 0.02 1 1905 . 196 LYS C C 177.90 0.2 1 1906 . 196 LYS CA C 60.08 0.2 1 1907 . 196 LYS CB C 32.34 0.2 1 1908 . 196 LYS HA H 3.80 0.02 1 1909 . 196 LYS HB2 H 1.27 0.02 2 1910 . 196 LYS HB3 H 1.34 0.02 2 1911 . 196 LYS HG2 H 1.63 0.02 1 1912 . 196 LYS HG3 H 1.63 0.02 1 1913 . 197 GLY N N 105.90 0.1 1 1914 . 197 GLY H H 8.62 0.02 1 1915 . 197 GLY C C 174.62 0.2 1 1916 . 197 GLY CA C 44.62 0.2 1 1917 . 197 GLY HA2 H 3.60 0.02 2 1918 . 197 GLY HA3 H 4.32 0.02 2 1919 . 198 GLY N N 109.10 0.1 1 1920 . 198 GLY H H 7.54 0.02 1 1921 . 198 GLY C C 172.52 0.2 1 1922 . 198 GLY CA C 45.91 0.2 1 1923 . 198 GLY HA2 H 3.23 0.02 2 1924 . 198 GLY HA3 H 4.33 0.02 2 1925 . 199 SER N N 120.50 0.1 1 1926 . 199 SER H H 9.09 0.02 1 1927 . 199 SER C C 177.48 0.2 1 1928 . 199 SER CA C 57.18 0.2 1 1929 . 199 SER CB C 66.40 0.2 1 1930 . 199 SER HA H 4.43 0.02 1 1931 . 199 SER HB2 H 3.77 0.02 2 1932 . 199 SER HB3 H 4.14 0.02 2 1933 . 200 LEU HA H 4.00 0.02 1 1934 . 200 LEU HD1 H 0.94 0.02 2 1935 . 200 LEU HD2 H 0.78 0.02 2 1936 . 200 LEU CD1 C 26.00 0.2 1 1937 . 200 LEU CD2 C 23.30 0.2 1 1938 . 201 LYS N N 115.60 0.1 1 1939 . 201 LYS H H 8.00 0.02 1 1940 . 201 LYS C C 177.35 0.2 1 1941 . 201 LYS CA C 57.05 0.2 1 1942 . 201 LYS CB C 32.35 0.2 1 1943 . 201 LYS HA H 4.16 0.02 1 1944 . 201 LYS HB2 H 1.40 0.02 2 1945 . 201 LYS HB3 H 1.52 0.02 2 1946 . 201 LYS HG2 H 1.81 0.02 1 1947 . 201 LYS HG3 H 1.81 0.02 1 1948 . 202 ASN N N 114.20 0.1 1 1949 . 202 ASN H H 7.25 0.02 1 1950 . 202 ASN C C 170.56 0.2 1 1951 . 202 ASN CA C 52.16 0.2 1 1952 . 202 ASN CB C 41.08 0.2 1 1953 . 202 ASN HA H 4.45 0.02 1 1954 . 202 ASN HB2 H 2.63 0.02 2 1955 . 202 ASN HB3 H 2.85 0.02 2 1956 . 203 THR N N 111.30 0.1 1 1957 . 203 THR C C 173.69 0.2 1 1958 . 203 THR CA C 62.21 0.2 1 1959 . 203 THR CB C 72.15 0.2 1 1960 . 203 THR H H 7.22 0.02 1 1961 . 203 THR HA H 4.27 0.02 1 1962 . 203 THR HB H 3.54 0.02 1 1963 . 203 THR HG2 H 0.73 0.02 1 1964 . 204 LEU N N 128.10 0.1 1 1965 . 204 LEU H H 8.79 0.02 1 1966 . 204 LEU C C 173.92 0.2 1 1967 . 204 LEU CA C 54.12 0.2 1 1968 . 204 LEU CB C 42.33 0.2 1 1969 . 204 LEU HA H 4.38 0.02 1 1970 . 204 LEU HB3 H 2.77 0.02 2 1971 . 204 LEU HB2 H 1.85 0.02 2 1972 . 204 LEU HG H 1.06 0.02 1 1973 . 204 LEU HD1 H 0.78 0.02 2 1974 . 204 LEU HD2 H 0.69 0.02 2 1975 . 204 LEU CD1 C 22.70 0.2 1 1976 . 204 LEU CD2 C 25.30 0.2 1 1977 . 205 VAL N N 130.00 0.1 1 1978 . 205 VAL C C 175.25 0.2 1 1979 . 205 VAL CA C 61.63 0.2 1 1980 . 205 VAL CB C 32.66 0.2 1 1981 . 205 VAL H H 9.22 0.02 1 1982 . 205 VAL HA H 4.70 0.02 1 1983 . 205 VAL HB H 1.67 0.02 1 1984 . 205 VAL HG1 H 0.33 0.02 2 1985 . 205 VAL HG2 H 0.61 0.02 2 1986 . 205 VAL CG1 C 20.70 0.2 1 1987 . 205 VAL CG2 C 21.70 0.2 1 1988 . 206 LEU N N 127.30 0.1 1 1989 . 206 LEU H H 8.54 0.02 1 1990 . 206 LEU C C 176.10 0.2 1 1991 . 206 LEU CA C 53.99 0.2 1 1992 . 206 LEU CB C 45.39 0.2 1 1993 . 206 LEU HA H 5.00 0.02 1 1994 . 206 LEU HB2 H 1.48 0.02 2 1995 . 206 LEU HB3 H 1.60 0.02 2 1996 . 206 LEU HG H 1.09 0.02 1 1997 . 206 LEU HD1 H 0.32 0.02 2 1998 . 206 LEU HD2 H 0.86 0.02 2 1999 . 206 LEU CD1 C 26.30 0.2 1 2000 . 206 LEU CD2 C 25.90 0.2 1 2001 . 207 GLY N N 109.30 0.1 1 2002 . 207 GLY H H 8.94 0.02 1 2003 . 207 GLY C C 178.26 0.2 1 2004 . 207 GLY CA C 43.57 0.2 1 2005 . 207 GLY HA2 H 4.02 0.02 2 2006 . 207 GLY HA3 H 5.39 0.02 2 2007 . 208 LYS N N 118.10 0.1 1 2008 . 208 LYS H H 7.60 0.02 1 2009 . 209 ASP N N 115.60 0.1 1 2010 . 209 ASP H H 8.74 0.02 1 2011 . 209 ASP C C 174.62 0.2 1 2012 . 209 ASP CA C 53.56 0.2 1 2013 . 209 ASP CB C 42.49 0.2 1 2014 . 209 ASP HA H 4.86 0.02 1 2015 . 209 ASP HB2 H 2.63 0.02 2 2016 . 209 ASP HB3 H 2.74 0.02 2 2017 . 210 LYS N N 114.70 0.1 1 2018 . 210 LYS H H 7.07 0.02 1 2019 . 210 LYS C C 173.92 0.2 1 2020 . 210 LYS CA C 54.83 0.2 1 2021 . 210 LYS CB C 35.33 0.2 1 2022 . 210 LYS HA H 4.46 0.02 1 2023 . 210 LYS HB2 H 1.64 0.02 1 2024 . 210 LYS HB3 H 1.64 0.02 1 2025 . 210 LYS HG2 H 1.55 0.02 1 2026 . 210 LYS HG3 H 1.55 0.02 1 2027 . 211 VAL N N 121.00 0.1 1 2028 . 211 VAL H H 8.42 0.02 1 2029 . 211 VAL C C 175.81 0.2 1 2030 . 211 VAL CA C 61.50 0.2 1 2031 . 211 VAL CB C 33.61 0.2 1 2032 . 211 VAL HA H 4.55 0.02 1 2033 . 211 VAL HB H 2.15 0.02 1 2034 . 211 VAL HG1 H 1.07 0.02 2 2035 . 211 VAL HG2 H 1.10 0.02 2 2036 . 211 VAL CG1 C 21.60 0.2 1 2037 . 211 VAL CG2 C 21.70 0.2 1 2038 . 212 TYR N N 125.10 0.1 1 2039 . 212 TYR H H 9.01 0.02 1 2040 . 212 TYR C C 176.53 0.2 1 2041 . 212 TYR CA C 61.39 0.2 1 2042 . 212 TYR CB C 38.74 0.2 1 2043 . 212 TYR HA H 4.04 0.02 1 2044 . 212 TYR HB2 H 2.77 0.02 2 2045 . 212 TYR HB3 H 2.97 0.02 2 2046 . 212 TYR HD1 H 7.09 0.02 1 2047 . 212 TYR HD2 H 7.09 0.02 1 2048 . 212 TYR HE1 H 6.76 0.02 1 2049 . 212 TYR HE2 H 6.76 0.02 1 2050 . 213 ASN N N 118.30 0.1 1 2051 . 213 ASN H H 8.40 0.02 1 2052 . 213 ASN C C 177.43 0.2 1 2053 . 213 ASN CA C 53.17 0.2 1 2054 . 213 ASN CB C 36.40 0.2 1 2055 . 213 ASN HA H 4.53 0.02 1 2056 . 213 ASN HB2 H 2.09 0.02 2 2057 . 213 ASN HB3 H 3.05 0.02 2 2058 . 214 PRO C C 177.43 0.2 1 2059 . 214 PRO CA C 65.39 0.2 1 2060 . 214 PRO CB C 31.01 0.2 1 2061 . 214 PRO HA H 4.25 0.02 1 2062 . 214 PRO HB2 H 2.39 0.02 1 2063 . 214 PRO HB3 H 2.39 0.02 1 2064 . 214 PRO HG2 H 1.99 0.02 1 2065 . 214 PRO HG3 H 1.99 0.02 1 2066 . 214 PRO HD2 H 4.04 0.02 1 2067 . 214 PRO HD3 H 4.04 0.02 1 2068 . 215 GLU N N 116.80 0.1 1 2069 . 215 GLU H H 9.69 0.02 1 2070 . 215 GLU C C 176.97 0.2 1 2071 . 215 GLU CA C 56.69 0.2 1 2072 . 215 GLU CB C 27.74 0.2 1 2073 . 215 GLU HA H 4.26 0.02 1 2074 . 215 GLU HB2 H 2.00 0.02 1 2075 . 215 GLU HB3 H 2.00 0.02 1 2076 . 215 GLU HG2 H 2.12 0.02 1 2077 . 215 GLU HG3 H 2.12 0.02 1 2078 . 216 GLY N N 108.50 0.1 1 2079 . 216 GLY H H 7.66 0.02 1 2080 . 216 GLY C C 179.05 0.2 1 2081 . 216 GLY CA C 45.09 0.2 1 2082 . 216 GLY HA2 H 3.45 0.02 2 2083 . 216 GLY HA3 H 4.09 0.02 2 2084 . 217 LEU N N 119.50 0.1 1 2085 . 217 LEU H H 8.20 0.02 1 2086 . 217 LEU C C 178.45 0.2 1 2087 . 217 LEU CA C 55.18 0.2 1 2088 . 217 LEU CB C 43.03 0.2 1 2089 . 217 LEU HA H 4.03 0.02 1 2090 . 217 LEU HB2 H 1.94 0.02 1 2091 . 217 LEU HB3 H 1.94 0.02 1 2092 . 217 LEU HG H 1.50 0.02 1 2093 . 217 LEU HD1 H 1.05 0.02 2 2094 . 217 LEU HD2 H 1.02 0.02 2 2095 . 217 LEU CD1 C 26.00 0.2 1 2096 . 217 LEU CD2 C 25.60 0.2 1 2097 . 218 ARG N N 121.80 0.1 1 2098 . 218 ARG H H 9.26 0.02 1 2099 . 218 ARG C C 175.48 0.2 1 2100 . 218 ARG CA C 58.12 0.2 1 2101 . 218 ARG CB C 31.40 0.2 1 2102 . 218 ARG HA H 3.81 0.02 1 2103 . 218 ARG HB2 H 1.75 0.02 1 2104 . 218 ARG HB3 H 1.75 0.02 1 2105 . 218 ARG HG2 H 1.39 0.02 1 2106 . 218 ARG HG3 H 1.39 0.02 1 2107 . 219 TYR N N 110.20 0.1 1 2108 . 219 TYR H H 7.00 0.02 1 2109 . 219 TYR C C 174.94 0.2 1 2110 . 219 TYR CA C 54.72 0.2 1 2111 . 219 TYR CB C 42.95 0.2 1 2112 . 219 TYR HA H 4.69 0.02 1 2113 . 219 TYR HB2 H 2.52 0.02 2 2114 . 219 TYR HB3 H 3.14 0.02 2 2115 . 219 TYR HD1 H 6.73 0.02 1 2116 . 219 TYR HD2 H 6.73 0.02 1 2117 . 219 TYR HE1 H 6.41 0.02 1 2118 . 219 TYR HE2 H 6.41 0.02 1 2119 . 220 GLU N N 121.90 0.1 1 2120 . 220 GLU H H 7.76 0.02 1 2121 . 220 GLU HA H 4.78 0.02 1 2122 . 220 GLU HB2 H 2.32 0.02 1 2123 . 220 GLU HB3 H 2.32 0.02 1 2124 . 221 ASN N N 111.20 0.1 1 2125 . 221 ASN H H 7.58 0.02 1 2126 . 221 ASN C C 176.11 0.2 1 2127 . 221 ASN CA C 49.69 0.2 1 2128 . 221 ASN CB C 36.40 0.2 1 2129 . 221 ASN HA H 5.11 0.02 1 2130 . 221 ASN HB2 H 2.80 0.02 2 2131 . 221 ASN HB3 H 3.02 0.02 2 2132 . 222 GLU N N 118.30 0.1 1 2133 . 222 GLU H H 7.25 0.02 1 2134 . 222 GLU C C 178.06 0.2 1 2135 . 222 GLU CA C 62.79 0.2 1 2136 . 222 GLU CB C 28.20 0.2 1 2137 . 222 GLU HA H 3.64 0.02 1 2138 . 222 GLU HB2 H 1.89 0.02 1 2139 . 222 GLU HB3 H 1.89 0.02 1 2140 . 222 GLU HG2 H 2.53 0.02 1 2141 . 222 GLU HG3 H 2.53 0.02 1 2142 . 223 PRO C C 178.06 0.2 1 2143 . 223 PRO CA C 67.20 0.2 1 2144 . 223 PRO CB C 28.90 0.2 1 2145 . 223 PRO HA H 3.60 0.02 1 2146 . 223 PRO HB2 H 1.21 0.02 1 2147 . 223 PRO HB3 H 1.21 0.02 1 2148 . 223 PRO HD2 H 3.13 0.02 2 2149 . 223 PRO HD3 H 3.31 0.02 2 2150 . 224 VAL C C 177.91 0.2 1 2151 . 224 VAL CA C 65.50 0.2 1 2152 . 224 VAL CB C 31.70 0.2 1 2153 . 224 VAL N N 108.50 0.1 1 2154 . 224 VAL H H 6.69 0.02 1 2155 . 224 VAL HA H 3.79 0.02 1 2156 . 224 VAL HB H 2.31 0.02 1 2157 . 224 VAL HG1 H 1.30 0.02 2 2158 . 224 VAL HG2 H 1.15 0.02 2 2159 . 224 VAL CG1 C 23.60 0.2 1 2160 . 224 VAL CG2 C 22.00 0.2 1 2161 . 225 ARG N N 119.80 0.1 1 2162 . 225 ARG H H 7.03 0.02 1 2163 . 225 ARG C C 178.06 0.2 1 2164 . 225 ARG CA C 59.75 0.2 1 2165 . 225 ARG CB C 29.77 0.2 1 2166 . 225 ARG HA H 3.59 0.02 1 2167 . 225 ARG HB2 H 1.44 0.02 1 2168 . 225 ARG HB3 H 1.44 0.02 1 2169 . 225 ARG HG2 H 1.20 0.02 1 2170 . 225 ARG HG3 H 1.20 0.02 1 2171 . 226 HIS N N 118.10 0.1 1 2172 . 226 HIS H H 8.05 0.02 1 2173 . 226 HIS CA C 60.47 0.2 1 2174 . 226 HIS CB C 28.43 0.2 1 2175 . 226 HIS HA H 3.64 0.02 1 2176 . 226 HIS HB2 H 2.76 0.02 2 2177 . 226 HIS HB3 H 3.34 0.02 2 2178 . 226 HIS HE1 H 7.41 0.02 3 2179 . 227 LYS N N 117.60 0.1 1 2180 . 227 LYS H H 7.60 0.02 1 2181 . 227 LYS C C 180.38 0.2 1 2182 . 227 LYS CA C 57.76 0.2 1 2183 . 227 LYS HA H 3.80 0.02 1 2184 . 227 LYS HB2 H 1.30 0.02 1 2185 . 227 LYS HB3 H 1.30 0.02 1 2186 . 227 LYS HG2 H 1.20 0.02 1 2187 . 227 LYS HG3 H 1.20 0.02 1 2188 . 227 LYS HD2 H 1.80 0.02 1 2189 . 227 LYS HD3 H 1.80 0.02 1 2190 . 228 VAL N N 121.20 0.1 1 2191 . 228 VAL H H 7.50 0.02 1 2192 . 228 VAL CA C 67.71 0.2 1 2193 . 228 VAL HA H 3.40 0.02 1 2194 . 228 VAL HB H 2.41 0.02 1 2195 . 228 VAL HG1 H 0.95 0.02 2 2196 . 228 VAL HG2 H 1.40 0.02 2 2197 . 228 VAL CG1 C 22.40 0.2 1 2198 . 228 VAL CG2 C 25.90 0.2 1 2199 . 229 PHE N N 121.00 0.1 1 2200 . 229 PHE H H 7.56 0.02 1 2201 . 229 PHE C C 177.28 0.2 1 2202 . 229 PHE CA C 62.08 0.2 1 2203 . 229 PHE CB C 38.52 0.2 1 2204 . 229 PHE HA H 3.64 0.02 1 2205 . 229 PHE HB2 H 2.73 0.02 2 2206 . 229 PHE HB3 H 3.18 0.02 2 2207 . 229 PHE HD1 H 6.59 0.02 1 2208 . 229 PHE HD2 H 6.59 0.02 1 2209 . 230 ASP N N 120.80 0.1 1 2210 . 230 ASP H H 8.67 0.02 1 2211 . 230 ASP HA H 4.04 0.02 1 2212 . 230 ASP HB2 H 2.29 0.02 2 2213 . 230 ASP HB3 H 2.61 0.02 2 2214 . 231 LEU N N 121.20 0.1 1 2215 . 231 LEU H H 7.23 0.02 1 2216 . 231 LEU HA H 4.52 0.02 1 2217 . 231 LEU HB2 H 1.91 0.02 1 2218 . 231 LEU HB3 H 1.91 0.02 1 2219 . 231 LEU HG H 1.27 0.02 1 2220 . 231 LEU HD1 H 0.69 0.02 2 2221 . 231 LEU HD2 H 0.78 0.02 2 2222 . 231 LEU CD1 C 24.00 0.2 1 2223 . 231 LEU CD2 C 25.10 0.2 1 2224 . 232 ILE N N 119.30 0.1 1 2225 . 232 ILE H H 7.75 0.02 1 2226 . 232 ILE C C 178.39 0.2 1 2227 . 232 ILE CA C 66.32 0.2 1 2228 . 232 ILE CB C 35.80 0.2 1 2229 . 232 ILE HA H 3.31 0.02 1 2230 . 232 ILE HB H 1.48 0.02 1 2231 . 232 ILE HG2 H 0.50 0.02 1 2232 . 232 ILE CG2 C 17.30 0.2 1 2233 . 232 ILE HG12 H 0.98 0.02 1 2234 . 232 ILE HG13 H 0.98 0.02 1 2235 . 232 ILE HD1 H 0.13 0.02 1 2236 . 232 ILE CD1 C 14.90 0.2 1 2237 . 233 GLY N N 109.80 0.1 1 2238 . 233 GLY H H 7.35 0.02 1 2239 . 233 GLY CA C 47.79 0.2 1 2240 . 233 GLY HA2 H 3.47 0.02 2 2241 . 233 GLY HA3 H 4.10 0.02 2 2242 . 234 ASP N N 123.70 0.1 1 2243 . 234 ASP H H 8.10 0.02 1 2244 . 234 ASP C C 178.85 0.2 1 2245 . 234 ASP CA C 57.65 0.2 1 2246 . 234 ASP HA H 4.45 0.02 1 2247 . 234 ASP HB2 H 2.28 0.02 2 2248 . 234 ASP HB3 H 2.44 0.02 2 2249 . 235 LEU N N 117.10 0.1 1 2250 . 235 LEU H H 8.69 0.02 1 2251 . 235 LEU C C 178.08 0.2 1 2252 . 235 LEU CA C 56.94 0.2 1 2253 . 235 LEU CB C 43.30 0.2 1 2254 . 235 LEU HA H 3.78 0.02 1 2255 . 235 LEU HB2 H 1.80 0.02 1 2256 . 235 LEU HB3 H 1.80 0.02 1 2257 . 235 LEU HG H 1.56 0.02 1 2258 . 235 LEU HD1 H -0.18 0.02 2 2259 . 235 LEU HD2 H 0.24 0.02 2 2260 . 235 LEU CD1 C 24.00 0.2 1 2261 . 235 LEU CD2 C 21.90 0.2 1 2262 . 236 TYR N N 116.80 0.1 1 2263 . 236 TYR H H 7.33 0.02 1 2264 . 236 TYR C C 178.01 0.2 1 2265 . 236 TYR CA C 53.64 0.2 1 2266 . 236 TYR CB C 37.19 0.2 1 2267 . 236 TYR HA H 4.54 0.02 1 2268 . 236 TYR HB2 H 2.69 0.02 2 2269 . 236 TYR HB3 H 2.93 0.02 2 2270 . 236 TYR HD1 H 6.85 0.02 1 2271 . 236 TYR HD2 H 6.85 0.02 1 2272 . 236 TYR HE1 H 6.17 0.02 1 2273 . 236 TYR HE2 H 6.17 0.02 1 2274 . 237 LEU N N 118.30 0.1 1 2275 . 237 LEU H H 7.65 0.02 1 2276 . 237 LEU C C 178.05 0.2 1 2277 . 237 LEU CA C 55.64 0.2 1 2278 . 237 LEU HA H 4.37 0.02 1 2279 . 237 LEU HB2 H 2.13 0.02 1 2280 . 237 LEU HB3 H 2.13 0.02 1 2281 . 237 LEU HG H 1.74 0.02 1 2282 . 237 LEU HD1 H 0.42 0.02 2 2283 . 237 LEU HD2 H 0.87 0.02 2 2284 . 237 LEU CD1 C 21.80 0.2 1 2285 . 237 LEU CD2 C 26.70 0.2 1 2286 . 238 LEU N N 120.00 0.1 1 2287 . 238 LEU H H 7.85 0.02 1 2288 . 238 LEU C C 179.22 0.2 1 2289 . 238 LEU CA C 57.41 0.2 1 2290 . 238 LEU CB C 42.10 0.2 1 2291 . 238 LEU HA H 4.12 0.02 1 2292 . 238 LEU HB2 H 1.79 0.02 1 2293 . 238 LEU HB3 H 1.79 0.02 1 2294 . 238 LEU HG H 1.53 0.02 1 2295 . 238 LEU HD1 H 0.40 0.02 2 2296 . 238 LEU HD2 H 0.41 0.02 2 2297 . 238 LEU CD1 C 24.40 0.2 1 2298 . 238 LEU CD2 C 23.30 0.2 1 2299 . 239 GLY N N 105.90 0.1 1 2300 . 239 GLY H H 8.17 0.02 1 2301 . 239 GLY C C 172.43 0.2 1 2302 . 239 GLY CA C 45.22 0.2 1 2303 . 239 GLY HA2 H 3.74 0.02 2 2304 . 239 GLY HA3 H 4.20 0.02 2 2305 . 240 SER N N 113.90 0.1 1 2306 . 240 SER H H 7.39 0.02 1 2307 . 240 SER C C 175.01 0.2 1 2308 . 240 SER CA C 56.23 0.2 1 2309 . 240 SER CB C 66.41 0.2 1 2310 . 240 SER HA H 4.95 0.02 1 2311 . 240 SER HB2 H 3.63 0.02 2 2312 . 240 SER HB3 H 4.13 0.02 2 2313 . 241 PRO C C 175.01 0.2 1 2314 . 241 PRO CA C 63.08 0.2 1 2315 . 241 PRO CB C 30.05 0.2 1 2316 . 241 PRO HA H 4.62 0.02 1 2317 . 241 PRO HB2 H 2.61 0.02 1 2318 . 241 PRO HB3 H 2.61 0.02 1 2319 . 241 PRO HG2 H 2.26 0.02 1 2320 . 241 PRO HG3 H 2.26 0.02 1 2321 . 241 PRO HD2 H 3.37 0.02 2 2322 . 241 PRO HD3 H 3.97 0.02 2 2323 . 242 VAL N N 127.60 0.1 1 2324 . 242 VAL H H 10.23 0.02 1 2325 . 242 VAL C C 175.95 0.2 1 2326 . 242 VAL CA C 61.94 0.2 1 2327 . 242 VAL CB C 35.73 0.2 1 2328 . 242 VAL HA H 5.28 0.02 1 2329 . 242 VAL HB H 2.12 0.02 1 2330 . 242 VAL HG1 H 1.18 0.02 2 2331 . 242 VAL HG2 H 1.25 0.02 2 2332 . 242 VAL CG1 C 22.20 0.2 1 2333 . 242 VAL CG2 C 23.90 0.2 1 2334 . 243 LYS N N 122.00 0.1 1 2335 . 243 LYS H H 8.90 0.02 1 2336 . 243 LYS C C 175.40 0.2 1 2337 . 243 LYS CA C 53.89 0.2 1 2338 . 243 LYS CB C 33.76 0.2 1 2339 . 243 LYS HA H 4.51 0.02 1 2340 . 243 LYS HB2 H 1.87 0.02 1 2341 . 243 LYS HB3 H 1.87 0.02 1 2342 . 243 LYS HG2 H 1.59 0.02 1 2343 . 243 LYS HG3 H 1.59 0.02 1 2344 . 244 GLY N N 109.50 0.1 1 2345 . 244 GLY H H 7.26 0.02 1 2346 . 244 GLY C C 168.51 0.2 1 2347 . 244 GLY CA C 45.22 0.2 1 2348 . 244 GLY HA2 H 3.73 0.02 2 2349 . 244 GLY HA3 H 3.97 0.02 2 2350 . 245 LYS N N 121.00 0.1 1 2351 . 245 LYS H H 8.48 0.02 1 2352 . 245 LYS C C 175.72 0.2 1 2353 . 245 LYS CA C 54.35 0.2 1 2354 . 245 LYS CB C 34.53 0.2 1 2355 . 245 LYS HA H 5.50 0.02 1 2356 . 245 LYS HB2 H 1.51 0.02 1 2357 . 245 LYS HB3 H 1.51 0.02 1 2358 . 245 LYS HG2 H 1.18 0.02 1 2359 . 245 LYS HG3 H 1.18 0.02 1 2360 . 246 PHE N N 123.90 0.1 1 2361 . 246 PHE H H 9.39 0.02 1 2362 . 246 PHE C C 175.25 0.2 1 2363 . 246 PHE CA C 56.71 0.2 1 2364 . 246 PHE CB C 43.17 0.2 1 2365 . 246 PHE HA H 5.65 0.02 1 2366 . 246 PHE HB2 H 2.84 0.02 2 2367 . 246 PHE HB3 H 3.11 0.02 2 2368 . 246 PHE HD1 H 7.22 0.02 1 2369 . 246 PHE HD2 H 7.22 0.02 1 2370 . 246 PHE HE1 H 6.91 0.02 1 2371 . 246 PHE HE2 H 6.91 0.02 1 2372 . 246 PHE HZ H 6.88 0.02 1 2373 . 247 TYR N N 126.40 0.1 1 2374 . 247 TYR H H 9.22 0.02 1 2375 . 247 TYR C C 172.67 0.2 1 2376 . 247 TYR CA C 56.81 0.2 1 2377 . 247 TYR CB C 41.05 0.2 1 2378 . 247 TYR HA H 5.33 0.02 1 2379 . 247 TYR HB2 H 2.72 0.02 2 2380 . 247 TYR HB3 H 3.10 0.02 2 2381 . 247 TYR HD1 H 6.79 0.02 1 2382 . 247 TYR HD2 H 6.79 0.02 1 2383 . 247 TYR HE1 H 6.81 0.02 1 2384 . 247 TYR HE2 H 6.81 0.02 1 2385 . 248 SER N N 122.50 0.1 1 2386 . 248 SER H H 8.43 0.02 1 2387 . 248 SER C C 171.27 0.2 1 2388 . 248 SER CA C 54.74 0.2 1 2389 . 248 SER CB C 65.21 0.2 1 2390 . 248 SER HA H 5.10 0.02 1 2391 . 248 SER HB2 H 3.54 0.02 2 2392 . 248 SER HB3 H 3.80 0.02 2 2393 . 249 PHE N N 128.60 0.1 1 2394 . 249 PHE H H 9.33 0.02 1 2395 . 249 PHE C C 174.62 0.2 1 2396 . 249 PHE CA C 55.31 0.2 1 2397 . 249 PHE CB C 39.44 0.2 1 2398 . 249 PHE HA H 5.04 0.02 1 2399 . 249 PHE HB2 H 3.04 0.02 1 2400 . 249 PHE HB3 H 3.04 0.02 1 2401 . 249 PHE HD1 H 7.16 0.02 1 2402 . 249 PHE HD2 H 7.16 0.02 1 2403 . 250 ARG N N 114.20 0.1 1 2404 . 250 ARG H H 7.78 0.02 1 2405 . 250 ARG C C 176.11 0.2 1 2406 . 250 ARG CA C 57.98 0.2 1 2407 . 250 ARG CB C 27.88 0.2 1 2408 . 250 ARG HA H 3.68 0.02 1 2409 . 250 ARG HB2 H 1.70 0.02 2 2410 . 250 ARG HB3 H 1.91 0.02 2 2411 . 250 ARG HG2 H 1.06 0.02 1 2412 . 250 ARG HG3 H 1.06 0.02 1 2413 . 251 GLY N N 101.50 0.1 1 2414 . 251 GLY H H 6.86 0.02 1 2415 . 251 GLY C C 173.92 0.2 1 2416 . 251 GLY CA C 46.39 0.2 1 2417 . 251 GLY HA2 H 3.81 0.02 2 2418 . 251 GLY HA3 H 4.03 0.02 2 2419 . 252 GLY N N 107.80 0.1 1 2420 . 252 GLY H H 6.78 0.02 1 2421 . 252 GLY C C 177.52 0.2 1 2422 . 252 GLY CA C 44.49 0.2 1 2423 . 252 GLY HA2 H 3.81 0.02 2 2424 . 252 GLY HA3 H 4.06 0.02 2 2425 . 253 HIS N N 119.30 0.1 1 2426 . 253 HIS H H 8.30 0.02 1 2427 . 253 HIS HA H 4.35 0.02 1 2428 . 253 HIS HB2 H 3.11 0.02 2 2429 . 253 HIS HB3 H 3.43 0.02 2 2430 . 254 SER N N 115.60 0.1 1 2431 . 254 SER H H 8.00 0.02 1 2432 . 254 SER C C 176.59 0.2 1 2433 . 254 SER CA C 61.75 0.2 1 2434 . 254 SER CB C 69.89 0.2 1 2435 . 254 SER HA H 4.08 0.02 1 2436 . 254 SER HB2 H 3.67 0.02 2 2437 . 254 SER HB3 H 3.71 0.02 2 2438 . 255 LEU N N 125.40 0.1 1 2439 . 255 LEU H H 7.72 0.02 1 2440 . 255 LEU CA C 57.08 0.2 1 2441 . 255 LEU CB C 42.80 0.2 1 2442 . 255 LEU HA H 4.08 0.02 1 2443 . 255 LEU HB2 H 1.71 0.02 1 2444 . 255 LEU HB3 H 1.71 0.02 1 2445 . 255 LEU HG H 1.53 0.02 1 2446 . 255 LEU HD1 H 0.74 0.02 2 2447 . 255 LEU HD2 H 0.81 0.02 2 2448 . 255 LEU CD1 C 27.30 0.2 1 2449 . 255 LEU CD2 C 24.10 0.2 1 2450 . 256 ASN N N 120.00 0.1 1 2451 . 256 ASN H H 8.66 0.02 1 2452 . 256 ASN C C 177.83 0.2 1 2453 . 256 ASN CA C 55.88 0.2 1 2454 . 256 ASN CB C 38.26 0.2 1 2455 . 256 ASN HA H 4.07 0.02 1 2456 . 256 ASN HB2 H 2.33 0.02 2 2457 . 256 ASN HB3 H 3.25 0.02 2 2458 . 257 VAL N N 118.10 0.1 1 2459 . 257 VAL H H 8.50 0.02 1 2460 . 257 VAL C C 176.97 0.2 1 2461 . 257 VAL CA C 66.74 0.2 1 2462 . 257 VAL CB C 31.49 0.2 1 2463 . 257 VAL HA H 3.50 0.02 1 2464 . 257 VAL HB H 2.09 0.02 1 2465 . 257 VAL HG1 H 0.90 0.02 2 2466 . 257 VAL HG2 H 0.98 0.02 2 2467 . 257 VAL CG1 C 21.80 0.2 1 2468 . 257 VAL CG2 C 24.40 0.2 1 2469 . 258 LYS N N 123.40 0.1 1 2470 . 258 LYS H H 7.87 0.02 1 2471 . 258 LYS C C 172.89 0.2 1 2472 . 258 LYS CA C 60.67 0.2 1 2473 . 258 LYS CB C 32.56 0.2 1 2474 . 258 LYS HA H 3.91 0.02 1 2475 . 258 LYS HB2 H 2.00 0.02 1 2476 . 258 LYS HB3 H 2.00 0.02 1 2477 . 258 LYS HG2 H 1.59 0.02 1 2478 . 258 LYS HG3 H 1.59 0.02 1 2479 . 259 LEU N N 119.50 0.1 1 2480 . 259 LEU H H 8.21 0.02 1 2481 . 259 LEU C C 178.06 0.2 1 2482 . 259 LEU CA C 58.58 0.2 1 2483 . 259 LEU CB C 40.13 0.2 1 2484 . 259 LEU HA H 3.94 0.02 1 2485 . 259 LEU HB2 H 1.60 0.02 1 2486 . 259 LEU HB3 H 1.60 0.02 1 2487 . 259 LEU HG H 1.05 0.02 1 2488 . 259 LEU HD1 H 0.77 0.02 2 2489 . 259 LEU HD2 H 0.81 0.02 2 2490 . 259 LEU CD1 C 25.90 0.2 1 2491 . 259 LEU CD2 C 22.20 0.2 1 2492 . 260 VAL N N 120.30 0.1 1 2493 . 260 VAL H H 7.98 0.02 1 2494 . 260 VAL C C 176.61 0.2 1 2495 . 260 VAL CA C 67.54 0.2 1 2496 . 260 VAL CB C 31.38 0.2 1 2497 . 260 VAL HA H 3.23 0.02 1 2498 . 260 VAL HB H 2.24 0.02 1 2499 . 260 VAL HG1 H 0.63 0.02 2 2500 . 260 VAL HG2 H 1.02 0.02 2 2501 . 260 VAL CG1 C 21.10 0.2 1 2502 . 260 VAL CG2 C 23.50 0.2 1 2503 . 261 LYS N N 117.80 0.1 1 2504 . 261 LYS H H 8.35 0.02 1 2505 . 261 LYS C C 179.39 0.2 1 2506 . 261 LYS CA C 60.22 0.2 1 2507 . 261 LYS CB C 32.27 0.2 1 2508 . 261 LYS HA H 3.21 0.02 1 2509 . 261 LYS HB2 H 1.64 0.02 2 2510 . 261 LYS HB3 H 1.84 0.02 2 2511 . 261 LYS HG2 H 1.46 0.02 1 2512 . 261 LYS HG3 H 1.46 0.02 1 2513 . 261 LYS HD2 H 1.14 0.02 1 2514 . 261 LYS HD3 H 1.14 0.02 1 2515 . 262 GLU N N 119.80 0.1 1 2516 . 262 GLU H H 7.94 0.02 1 2517 . 262 GLU C C 179.83 0.2 1 2518 . 262 GLU CA C 58.30 0.2 1 2519 . 262 GLU CB C 29.91 0.2 1 2520 . 262 GLU HA H 4.13 0.02 1 2521 . 262 GLU HB2 H 2.08 0.02 1 2522 . 262 GLU HB3 H 2.08 0.02 1 2523 . 262 GLU HG2 H 2.38 0.02 1 2524 . 262 GLU HG3 H 2.38 0.02 1 2525 . 263 LEU N N 121.50 0.1 1 2526 . 263 LEU H H 8.70 0.02 1 2527 . 263 LEU C C 179.39 0.2 1 2528 . 263 LEU CA C 57.98 0.2 1 2529 . 263 LEU CB C 42.08 0.2 1 2530 . 263 LEU HA H 4.05 0.02 1 2531 . 263 LEU HB2 H 1.86 0.02 2 2532 . 263 LEU HB3 H 2.05 0.02 2 2533 . 263 LEU HG H 1.50 0.02 1 2534 . 263 LEU HD1 H 0.89 0.02 2 2535 . 263 LEU HD2 H 1.09 0.02 2 2536 . 263 LEU CD1 C 26.00 0.2 1 2537 . 263 LEU CD2 C 24.30 0.2 1 2538 . 264 ALA N N 120.30 0.1 1 2539 . 264 ALA H H 8.33 0.02 1 2540 . 264 ALA C C 179.70 0.2 1 2541 . 264 ALA CA C 54.47 0.2 1 2542 . 264 ALA CB C 18.63 0.2 1 2543 . 264 ALA HA H 4.10 0.02 1 2544 . 264 ALA HB H 1.28 0.02 1 2545 . 265 LYS N N 117.60 0.1 1 2546 . 265 LYS H H 7.48 0.02 1 2547 . 265 LYS C C 178.12 0.2 1 2548 . 265 LYS CA C 58.69 0.2 1 2549 . 265 LYS CB C 32.81 0.2 1 2550 . 265 LYS HA H 4.10 0.02 1 2551 . 265 LYS HB2 H 1.95 0.02 2 2552 . 265 LYS HB3 H 2.08 0.02 2 2553 . 265 LYS HG2 H 1.66 0.02 2 2554 . 265 LYS HG3 H 1.71 0.02 2 2555 . 266 LYS N N 118.30 0.1 1 2556 . 266 LYS H H 7.74 0.02 1 2557 . 266 LYS C C 177.17 0.2 1 2558 . 266 LYS CA C 56.92 0.2 1 2559 . 266 LYS CB C 32.58 0.2 1 2560 . 266 LYS HA H 4.24 0.02 1 2561 . 266 LYS HB2 H 1.99 0.02 2 2562 . 266 LYS HB3 H 2.11 0.02 2 2563 . 266 LYS HG2 H 1.56 0.02 2 2564 . 266 LYS HG3 H 1.72 0.02 2 2565 . 267 GLN N N 119.10 0.1 1 2566 . 267 GLN H H 7.73 0.02 1 2567 . 267 GLN C C 175.87 0.2 1 2568 . 267 GLN CA C 56.69 0.2 1 2569 . 267 GLN CB C 29.38 0.2 1 2570 . 267 GLN HA H 4.31 0.02 1 2571 . 267 GLN HB2 H 2.25 0.02 1 2572 . 267 GLN HB3 H 2.25 0.02 1 2573 . 267 GLN HG2 H 2.40 0.02 1 2574 . 267 GLN HG3 H 2.40 0.02 1 2575 . 268 LYS N N 121.90 0.1 1 2576 . 268 LYS H H 8.08 0.02 1 2577 . 268 LYS C C 176.70 0.2 1 2578 . 268 LYS CA C 56.94 0.2 1 2579 . 268 LYS CB C 32.81 0.2 1 2580 . 268 LYS HA H 4.15 0.02 1 2581 . 268 LYS HB2 H 1.79 0.02 1 2582 . 268 LYS HB3 H 1.79 0.02 1 2583 . 269 LEU N N 122.20 0.1 1 2584 . 269 LEU H H 8.11 0.02 1 2585 . 269 LEU C C 177.75 0.2 1 2586 . 269 LEU CA C 55.65 0.2 1 2587 . 269 LEU CB C 42.55 0.2 1 2588 . 269 LEU HA H 4.30 0.02 1 2589 . 269 LEU HB2 H 1.71 0.02 2 2590 . 269 LEU HB3 H 1.90 0.02 2 2591 . 269 LEU HD1 H 0.95 0.02 2 2592 . 269 LEU HD2 H 0.89 0.02 2 2593 . 269 LEU CD1 C 24.70 0.2 1 2594 . 269 LEU CD2 C 23.50 0.2 1 2595 . 270 THR N N 114.20 0.1 1 2596 . 270 THR H H 7.96 0.02 1 2597 . 270 THR C C 174.62 0.2 1 2598 . 270 THR CA C 62.23 0.2 1 2599 . 270 THR CB C 69.93 0.2 1 2600 . 270 THR HA H 4.32 0.02 1 2601 . 270 THR HB H 4.25 0.02 1 2602 . 270 THR HG2 H 1.21 0.02 1 2603 . 270 THR CG2 C 21.70 0.2 1 2604 . 271 ARG N N 122.50 0.1 1 2605 . 271 ARG H H 8.03 0.02 1 2606 . 271 ARG C C 175.68 0.2 1 2607 . 271 ARG CA C 56.12 0.2 1 2608 . 271 ARG CB C 31.17 0.2 1 2609 . 271 ARG HB2 H 1.75 0.02 1 2610 . 271 ARG HB3 H 1.75 0.02 1 2611 . 272 ASP N N 121.50 0.1 1 2612 . 272 ASP H H 8.16 0.02 1 2613 . 272 ASP C C 175.64 0.2 1 2614 . 272 ASP CA C 54.35 0.2 1 2615 . 272 ASP CB C 41.33 0.2 1 2616 . 272 ASP HA H 4.61 0.02 1 2617 . 272 ASP HB2 H 2.54 0.02 2 2618 . 272 ASP HB3 H 2.68 0.02 2 2619 . 273 LEU N N 123.50 0.1 1 2620 . 273 LEU H H 7.90 0.02 1 2621 . 273 LEU C C 174.31 0.2 1 2622 . 273 LEU CA C 53.19 0.2 1 2623 . 273 LEU CB C 42.11 0.2 1 2624 . 274 PRO C C 174.31 0.2 1 2625 . 274 PRO CA C 63.27 0.2 1 2626 . 274 PRO CB C 30.99 0.2 1 2627 . 274 PRO HA H 4.36 0.02 1 2628 . 274 PRO HB2 H 2.22 0.02 1 2629 . 274 PRO HB3 H 2.22 0.02 1 2630 . 274 PRO HG2 H 1.98 0.02 1 2631 . 274 PRO HG3 H 1.98 0.02 1 2632 . 275 HIS N N 118.60 0.1 1 2633 . 275 HIS H H 8.12 0.02 1 2634 . 275 HIS C C 174.55 0.2 1 2635 . 275 HIS CA C 55.54 0.2 1 2636 . 275 HIS CB C 30.07 0.2 1 2637 . 275 HIS HA H 4.62 0.02 1 2638 . 276 LEU N N 124.90 0.1 1 2639 . 276 LEU H H 7.95 0.02 1 2640 . 276 LEU C C 176.81 0.2 1 2641 . 276 LEU CA C 53.06 0.2 1 2642 . 276 LEU CB C 42.10 0.2 1 2643 . 277 PRO C C 176.81 0.2 1 2644 . 277 PRO CA C 63.26 0.2 1 2645 . 277 PRO CB C 31.16 0.2 1 2646 . 277 PRO HA H 4.42 0.02 1 2647 . 277 PRO HB2 H 2.28 0.02 1 2648 . 277 PRO HB3 H 2.28 0.02 1 2649 . 277 PRO HG2 H 1.91 0.02 1 2650 . 277 PRO HG3 H 1.91 0.02 1 2651 . 278 SER N N 115.70 0.1 1 2652 . 278 SER H H 8.12 0.02 1 2653 . 278 SER C C 174.63 0.2 1 2654 . 278 SER CA C 58.30 0.2 1 2655 . 278 SER CB C 64.06 0.2 1 2656 . 278 SER HA H 4.43 0.02 1 2657 . 278 SER HB2 H 3.86 0.02 1 2658 . 278 SER HB3 H 3.86 0.02 1 2659 . 279 VAL N N 121.30 0.1 1 2660 . 279 VAL H H 7.90 0.02 1 2661 . 279 VAL C C 175.80 0.2 1 2662 . 279 VAL CA C 62.32 0.2 1 2663 . 279 VAL CB C 32.91 0.2 1 2664 . 279 VAL HA H 4.15 0.02 1 2665 . 279 VAL CG1 C 20.30 0.2 1 2666 . 279 VAL HG1 H 0.91 0.02 1 2667 . 279 VAL HG2 H 0.91 0.02 1 2668 . 280 GLN N N 123.50 0.1 1 2669 . 280 GLN H H 8.17 0.02 1 2670 . 280 GLN C C 175.08 0.2 1 2671 . 280 GLN CA C 55.77 0.2 1 2672 . 280 GLN CB C 29.86 0.2 1 2673 . 281 ALA N N 126.20 0.1 1 2674 . 281 ALA H H 8.07 0.02 1 2675 . 281 ALA HA H 4.34 0.02 1 2676 . 281 ALA HB H 1.35 0.02 1 2677 . 281 ALA C C 176.14 0.2 1 2678 . 281 ALA CA C 52.37 0.2 1 2679 . 281 ALA CB C 19.34 0.2 1 2680 . 282 LEU N N 127.90 0.1 1 2681 . 282 LEU H H 7.58 0.02 1 2682 . 282 LEU C C 175.64 0.2 1 2683 . 282 LEU CA C 56.71 0.2 1 2684 . 282 LEU CB C 43.71 0.2 1 stop_ save_ save_Ligand_Chemical_Shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Normal_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name TU-514 _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 . 1 TUX C1G C 71.67 0.2 1 2 . 1 TUX H1G1 H 4.07 0.02 1 3 . 1 TUX H2G2 H 3.30 0.02 1 4 . 1 TUX C2G C 41.14 0.2 1 5 . 1 TUX H2G H 2.16 0.02 1 6 . 1 TUX C3G C 80.20 0.2 1 7 . 1 TUX H3G H 4.84 0.02 1 8 . 1 TUX C4G C 71.48 0.2 1 9 . 1 TUX H4G H 3.25 0.02 1 10 . 1 TUX C5G C 83.75 0.2 1 11 . 1 TUX H5G H 3.40 0.02 1 12 . 1 TUX C6G C 64.90 0.2 1 13 . 1 TUX H6G1 H 4.09 0.02 1 14 . 1 TUX H6G2 H 3.44 0.02 1 15 . 1 TUX HZH2 H 2.41 0.02 2 16 . 1 TUX HZH3 H 2.76 0.02 2 17 . 1 TUX H2A2 H 2.19 0.02 2 18 . 1 TUX H2A3 H 2.19 0.02 2 19 . 1 TUX H3A2 H 1.43 0.02 2 20 . 1 TUX H3A3 H 1.43 0.02 2 21 . 1 TUX H42 H 1.30 0.02 2 22 . 1 TUX H4A3 H 1.30 0.02 2 23 . 1 TUX H5A2 H 1.18 0.02 2 24 . 1 TUX H5A3 H 1.18 0.02 2 25 . 1 TUX H6A2 H 1.10 0.02 2 26 . 1 TUX H6A3 H 1.10 0.02 2 27 . 1 TUX H7A2 H 1.10 0.02 2 28 . 1 TUX H7A3 H 1.10 0.02 2 29 . 1 TUX H8A2 H 1.10 0.02 2 30 . 1 TUX H8A3 H 1.10 0.02 2 31 . 1 TUX H9A2 H 1.10 0.02 2 32 . 1 TUX H9A3 H 1.10 0.02 2 33 . 1 TUX HAA2 H 1.10 0.02 2 34 . 1 TUX HAA3 H 1.10 0.02 2 35 . 1 TUX HBA2 H 1.10 0.02 2 36 . 1 TUX HBA3 H 1.10 0.02 2 37 . 1 TUX HCA2 H 0.88 0.02 2 38 . 1 TUX HCA3 H 0.88 0.02 2 39 . 1 TUX HDA2 H 1.10 0.02 2 40 . 1 TUX HDA3 H 1.10 0.02 2 41 . 1 TUX HEA1 H 0.64 0.02 2 42 . 1 TUX HEA2 H 0.64 0.02 2 43 . 1 TUX HEA3 H 0.64 0.02 2 stop_ save_