data_17911 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; C-terminal domain of SARS-CoV main protease ; _BMRB_accession_number 17911 _BMRB_flat_file_name bmr17911.str _Entry_type original _Submission_date 2011-09-02 _Accession_date 2011-09-02 _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 Xia Bin . . 2 Kang Xue . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 629 "13C chemical shifts" 360 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-09-04 original author . stop_ _Original_release_date 2012-09-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of C-terminal domain of SARS-CoV main protease in 2.5M urea' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xia Bin . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Mpro-C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Mpro-C $Mpro-C stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Mpro-C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Mpro-C _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 120 _Mol_residue_sequence ; DRQTAQAAGTDTTITLNVLA WLYAAVINGDRWFLNRFTTT LNDFNLVAMKYNYEPLTQDH VDILGPLSAQTGIAVLDMCA ALKELLQNGMNGRTILGSTI LEDEFTPFDVVRQCSGVTFQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 187 ASP 2 188 ARG 3 189 GLN 4 190 THR 5 191 ALA 6 192 GLN 7 193 ALA 8 194 ALA 9 195 GLY 10 196 THR 11 197 ASP 12 198 THR 13 199 THR 14 200 ILE 15 201 THR 16 202 LEU 17 203 ASN 18 204 VAL 19 205 LEU 20 206 ALA 21 207 TRP 22 208 LEU 23 209 TYR 24 210 ALA 25 211 ALA 26 212 VAL 27 213 ILE 28 214 ASN 29 215 GLY 30 216 ASP 31 217 ARG 32 218 TRP 33 219 PHE 34 220 LEU 35 221 ASN 36 222 ARG 37 223 PHE 38 224 THR 39 225 THR 40 226 THR 41 227 LEU 42 228 ASN 43 229 ASP 44 230 PHE 45 231 ASN 46 232 LEU 47 233 VAL 48 234 ALA 49 235 MET 50 236 LYS 51 237 TYR 52 238 ASN 53 239 TYR 54 240 GLU 55 241 PRO 56 242 LEU 57 243 THR 58 244 GLN 59 245 ASP 60 246 HIS 61 247 VAL 62 248 ASP 63 249 ILE 64 250 LEU 65 251 GLY 66 252 PRO 67 253 LEU 68 254 SER 69 255 ALA 70 256 GLN 71 257 THR 72 258 GLY 73 259 ILE 74 260 ALA 75 261 VAL 76 262 LEU 77 263 ASP 78 264 MET 79 265 CYS 80 266 ALA 81 267 ALA 82 268 LEU 83 269 LYS 84 270 GLU 85 271 LEU 86 272 LEU 87 273 GLN 88 274 ASN 89 275 GLY 90 276 MET 91 277 ASN 92 278 GLY 93 279 ARG 94 280 THR 95 281 ILE 96 282 LEU 97 283 GLY 98 284 SER 99 285 THR 100 286 ILE 101 287 LEU 102 288 GLU 103 289 ASP 104 290 GLU 105 291 PHE 106 292 THR 107 293 PRO 108 294 PHE 109 295 ASP 110 296 VAL 111 297 VAL 112 298 ARG 113 299 GLN 114 300 CYS 115 301 SER 116 302 GLY 117 303 VAL 118 304 THR 119 305 PHE 120 306 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 PDB 1Q2W "X-Ray Crystal Structure Of The Sars Coronavirus Main Protease" 98.33 308 100.00 100.00 1.05e-77 PDB 1UJ1 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro)" 100.00 306 100.00 100.00 2.21e-79 PDB 1UK2 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) At Ph8.0" 100.00 306 100.00 100.00 2.21e-79 PDB 1UK3 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) At Ph7.6" 100.00 306 100.00 100.00 2.21e-79 PDB 1UK4 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) Complexed With An Inhibitor" 100.00 306 100.00 100.00 2.21e-79 PDB 1WOF "Crystal Structure Of Sars-Cov Mpro In Complex With An Inhibitor N1" 100.00 311 100.00 100.00 2.62e-79 PDB 1Z1I "Crystal Structure Of Native Sars Clpro" 100.00 306 100.00 100.00 2.21e-79 PDB 1Z1J "Crystal Structure Of Sars 3clpro C145a Mutant" 100.00 306 100.00 100.00 2.28e-79 PDB 2A5A "Crystal Structure Of Unbound Sars Coronavirus Main Peptidase In The Space Group C2" 100.00 306 100.00 100.00 2.21e-79 PDB 2A5I "Crystal Structures Of Sars Coronavirus Main Peptidase Inhibited By An Aza-Peptide Epoxide In The Space Group C2" 100.00 306 100.00 100.00 2.21e-79 PDB 2A5K "Crystal Structures Of Sars Coronavirus Main Peptidase Inhibited By An Aza-Peptide Epoxide In Space Group P212121" 100.00 307 100.00 100.00 2.48e-79 PDB 2ALV "X-Ray Structural Analysis Of Sars Coronavirus 3cl Proteinase In Complex With Designed Anti-Viral Inhibitors" 97.50 306 100.00 100.00 5.62e-77 PDB 2AMD "Crystal Structure Of Sars_cov Mpro In Complex With An Inhibitor N9" 100.00 311 100.00 100.00 2.62e-79 PDB 2AMQ "Crystal Structure Of Sars_cov Mpro In Complex With An Inhibitor N3" 100.00 311 100.00 100.00 2.62e-79 PDB 2BX3 "Crystal Structure Of Sars Coronavirus Main Proteinase (P43212)" 100.00 306 100.00 100.00 2.21e-79 PDB 2BX4 "Crystal Structure Of Sars Coronavirus Main Proteinase (P21212)" 100.00 306 100.00 100.00 2.21e-79 PDB 2C3S "Structure Of Sars Cov Main Proteinase At 1.9 A (Ph6.5)" 100.00 306 100.00 100.00 2.21e-79 PDB 2D2D "Crystal Structure Of Sars-Cov Mpro In Complex With An Inhibitor I2" 100.00 311 100.00 100.00 2.62e-79 PDB 2DUC "Crystal Structure Of Sars Coronavirus Main Proteinase(3clpro)" 100.00 306 100.00 100.00 2.21e-79 PDB 2GT7 "Crystal Structure Of Sars Coronavirus Main Peptidase At Ph 6.0 In The Space Group P21" 100.00 306 100.00 100.00 2.21e-79 PDB 2GT8 "Crystal Structure Of Sars Coronavirus Main Peptidase (With An Additional Ala At The N-Terminus Of Each Protomer) In The Space G" 100.00 307 100.00 100.00 2.48e-79 PDB 2GTB "Crystal Structure Of Sars Coronavirus Main Peptidase (With An Additional Ala At The N-Terminus Of Each Protomer) Inhibited By A" 100.00 307 100.00 100.00 2.48e-79 PDB 2GX4 "Crystal Structure Of Sars Coronavirus 3cl Protease Inhibitor Complex" 100.00 306 100.00 100.00 2.21e-79 PDB 2GZ7 "Structure-Based Drug Design And Structural Biology Study Of Novel Nonpeptide Inhibitors Of Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.21e-79 PDB 2GZ8 "Structure-Based Drug Design And Structural Biology Study Of Novel Nonpeptide Inhibitors Of Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.21e-79 PDB 2GZ9 "Structure-Based Drug Design And Structural Biology Study Of Novel Nonpeptide Inhibitors Of Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.21e-79 PDB 2H2Z "Crystal Structure Of Sars-Cov Main Protease With Authentic N And C-Termini" 100.00 306 100.00 100.00 2.21e-79 PDB 2HOB "Crystal Structure Of Sars-Cov Main Protease With Authentic N And C-Termini In Complex With A Michael Acceptor N3" 100.00 306 100.00 100.00 2.21e-79 PDB 2K7X "Solution Structure Of C-Terminal Domain Of Sars-Cov Main Protease" 100.00 120 100.00 100.00 1.45e-81 PDB 2LIZ "Nmr Solution Structure Of C-Terminal Domain Of Sars-Cov Main Protease In 2.5m Urea" 100.00 120 100.00 100.00 1.45e-81 PDB 2OP9 "Substrate Specificity Profiling And Identification Of A New Class Of Inhibitor For The Major Protease Of The Sars Coronavirus" 95.83 302 100.00 100.00 1.50e-75 PDB 2PWX "Crystal Structure Of G11a Mutant Of Sars-Cov 3c-Like Protease" 100.00 308 100.00 100.00 2.24e-79 PDB 2Q6G "Crystal Structure Of Sars-cov Main Protease H41a Mutant In Complex With An N-terminal Substrate" 100.00 306 100.00 100.00 2.35e-79 PDB 2QC2 "Crystal Structure Of Severe Acute Respiratory Syndrome (Sars) 3c-Like Protease Asn214ala Mutant" 100.00 308 99.17 99.17 3.00e-78 PDB 2QCY "Crystal Structure Of A Monomeric Form Of Severe Acute Respiratory Syndrome (Sars) 3c-Like Protease Mutant" 100.00 306 99.17 99.17 3.14e-78 PDB 2QIQ "Structure-Based Design And Synthesis And Biological Evaluation Of Peptidomimetic Sars-3clpro Inhibitors" 95.83 301 100.00 100.00 2.30e-75 PDB 2V6N "Crystal Structures Of The Sars-Coronavirus Main Proteinase Inactivated By Benzotriazole Compounds" 100.00 306 100.00 100.00 2.21e-79 PDB 2VJ1 "A Structural View Of The Inactivation Of The Sars- Coronavirus Main Proteinase By Benzotriazole Esters" 100.00 309 98.33 98.33 1.02e-77 PDB 2YY4 "Crystal Structure Of Ms8104" 100.00 316 100.00 100.00 2.08e-79 PDB 2Z3C "A Mechanistic View Of Enzyme Inhibition And Peptide Hydrolysis In The Active Site Of The Sars-Cov 3c-Like Peptidase" 100.00 306 100.00 100.00 2.21e-79 PDB 2Z3D "A Mechanistic View Of Enzyme Inhibition And Peptide Hydrolysis In The Active Site Of The Sars-cov 3c-like Peptidase" 100.00 306 100.00 100.00 2.21e-79 PDB 2Z3E "A Mechanistic View Of Enzyme Inhibition And Peptide Hydrolysis In The Active Site Of The Sars-Cov 3c-Like Peptidase" 100.00 306 100.00 100.00 2.21e-79 PDB 2Z94 "Complex Structure Of Sars-cov 3c-like Protease With Tdt" 100.00 306 100.00 100.00 2.21e-79 PDB 2Z9G "Complex Structure Of Sars-Cov 3c-Like Protease With Pma" 100.00 306 100.00 100.00 2.21e-79 PDB 2Z9J "Complex Structure Of Sars-Cov 3c-Like Protease With Epdtc" 100.00 306 100.00 100.00 2.21e-79 PDB 2Z9K "Complex Structure Of Sars-Cov 3c-Like Protease With Jmf1600" 100.00 306 100.00 100.00 2.21e-79 PDB 2Z9L "Complex Structure Of Sars-Cov 3c-Like Protease With Jmf1586" 100.00 306 100.00 100.00 2.21e-79 PDB 2ZU4 "Complex Structure Of Sars-Cov 3cl Protease With Tg-0204998" 100.00 306 100.00 100.00 2.21e-79 PDB 2ZU5 "Complex Structure Of Sars-Cov 3cl Protease With Tg-0205486" 100.00 306 100.00 100.00 2.21e-79 PDB 3ATW "Structure-based Design, Synthesis, Evaluation Of Peptide-mimetic Sars 3cl Protease Inhibitors" 100.00 306 99.17 99.17 5.12e-78 PDB 3AVZ "Structure Of Sars 3cl Protease With Peptidic Aldehyde Inhibitor Containing Cyclohexyl Side Chain" 100.00 306 99.17 99.17 5.12e-78 PDB 3AW0 "Structure Of Sars 3cl Protease With Peptidic Aldehyde Inhibitor" 100.00 306 99.17 99.17 5.12e-78 PDB 3AW1 "Structure Of Sars 3cl Protease Auto-Proteolysis Resistant Mutant In The Absent Of Inhibitor" 100.00 306 99.17 99.17 5.12e-78 PDB 3D62 "Development Of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3clpro" 95.83 299 100.00 100.00 1.88e-75 PDB 3E91 "Crystal Structure Of Sars-Cov Mpro Mutant In P21 At Ph6.9" 100.00 306 97.50 98.33 2.39e-77 PDB 3EA7 "Crystal Structure Of Sars-Cov Main Protease Triple Mutant StiA IN SPACE GROUP P21" 100.00 306 97.50 98.33 2.39e-77 PDB 3EA8 "Crystal Structure Of Sars-Cov Main Protease Triple Mutant StiA IN SPACE GROUP C2" 100.00 306 97.50 98.33 2.39e-77 PDB 3EBN "A Special Dimerization Of Sars-Cov Main Protease C-Terminal Domain Due To Domain-Swapping" 98.33 118 100.00 100.00 6.22e-80 PDB 3F9E "Crystal Structure Of The S139a Mutant Of Sars-Coronovirus 3c-Like Protease" 100.00 308 100.00 100.00 2.53e-79 PDB 3F9F "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 6.0" 100.00 308 100.00 100.00 1.97e-79 PDB 3F9G "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 6.5" 95.83 303 100.00 100.00 1.30e-75 PDB 3F9H "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 7.6" 100.00 308 100.00 100.00 1.97e-79 PDB 3FZD "Mutation Of Asn28 Disrupts The Enzymatic Activity And Dimeri Sars 3clpro" 95.83 301 100.00 100.00 1.34e-75 PDB 3IWM "The Octameric Sars-Cov Main Protease" 100.00 306 100.00 100.00 2.21e-79 PDB 3M3S "Crystal Structure Of Sars-Cov Main Protease Asn214ala Mutant With Authorize N-Terminus" 100.00 306 99.17 99.17 2.85e-78 PDB 3M3T "Sars-Cov Main Protease Monomeric Arg298ala Mutant With N-Terminal Additional Residues (Gly-Ser)" 100.00 308 99.17 99.17 2.81e-78 PDB 3M3V "Sars-Cov Main Protease Triple Mutant StiA WITH TWO N-Terminal Additional Residue (Gly-Ser)" 100.00 308 97.50 98.33 2.59e-77 PDB 3SN8 "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Cm- Ff-H (Soaking)" 100.00 306 100.00 100.00 2.21e-79 PDB 3SNA "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Nsfsq-H (Soaking)" 95.83 301 100.00 100.00 1.87e-75 PDB 3SNB "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Dsfdq-H (Soaking)" 100.00 306 100.00 100.00 2.21e-79 PDB 3SNC "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Nstsq-H (Soaking)" 100.00 306 100.00 100.00 2.21e-79 PDB 3SND "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Estlq-H (Cocrystallization)" 100.00 306 100.00 100.00 2.21e-79 PDB 3SNE "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Estlq-H (Soaking)" 100.00 306 100.00 100.00 2.21e-79 PDB 3SZN "Crystal Structure Of Sars Coronavirus Main Protease Complexed With An Alpha, Beta-Unsaturated Ethyl Ester Sg75" 100.00 306 100.00 100.00 2.21e-79 PDB 3TIT "Crystal Structure Of Sars Coronavirus Main Protease Complexed With An Alpha, Beta-Unsaturated Ethyl Ester Sg81" 100.00 306 100.00 100.00 2.21e-79 PDB 3TIU "Crystal Structure Of Sars Coronavirus Main Protease Complexed With An Alpha,Beta-Unsaturated Ethyl Ester Inhibitor Sg82" 100.00 306 100.00 100.00 2.21e-79 PDB 3TNS "Crystal Structure Of Sars Coronavirus Main Protease Complexed With An Alpha, Beta-Unsaturated Ethyl Ester Inhibitor Sg83" 100.00 306 100.00 100.00 2.21e-79 PDB 3TNT "Crystal Structure Of Sars Coronavirus Main Protease Complexed With An Alpha, Beta-Unsaturated Ethyl Ester Inhibitor Sg85" 100.00 306 100.00 100.00 2.21e-79 PDB 3V3M "Severe Acute Respiratory Syndrome Coronavirus (sars-cov) 3cl Protease In Complex With N-[(1r)-2-(tert-butylamino)-2-oxo-1-(pyri" 100.00 306 100.00 100.00 2.21e-79 PDB 3VB3 "Crystal Structure Of Sars-Cov 3c-Like Protease In Apo Form" 100.00 306 100.00 100.00 2.21e-79 PDB 3VB4 "Crystal Structure Of Sars-Cov 3c-Like Protease With B4z" 100.00 306 100.00 100.00 2.21e-79 PDB 3VB5 "Crystal Structure Of Sars-Cov 3c-Like Protease With C4z" 100.00 306 100.00 100.00 2.21e-79 PDB 3VB6 "Crystal Structure Of Sars-Cov 3c-Like Protease With C6z" 100.00 306 100.00 100.00 2.21e-79 PDB 3VB7 "Crystal Structure Of Sars-Cov 3c-Like Protease With M4z" 100.00 306 100.00 100.00 2.21e-79 PDB 4HI3 "Crystal Structure Of Dimeric R298a Mutant Of Sars Coronavirus Main Protease" 100.00 315 99.17 99.17 2.32e-78 PDB 4MDS "Discovery Of N-(benzo[1,2,3]triazol-1-yl)-n-(benzyl)acetamido)phenyl) Carboxamides As Severe Acute Respiratory Syndrome Coronav" 96.67 303 100.00 100.00 2.06e-76 PDB 4TWW "Structure Of Sars-3cl Protease Complex With A Bromobenzoyl (s,r)-n- Decalin Type Inhibitor" 100.00 306 99.17 99.17 5.12e-78 PDB 4TWY "Structure Of Sars-3cl Protease Complex With A Phenylbenzoyl (s,r)-n- Decalin Type Inhibitor" 100.00 306 99.17 99.17 5.12e-78 PDB 4WY3 "Structure Of Sars-3cl Protease Complex With A Phenylbenzoyl (r,s)-n- Decalin Type Inhibitor" 100.00 306 99.17 99.17 5.12e-78 DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 100.00 7073 100.00 100.00 2.85e-73 DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 100.00 4382 100.00 100.00 1.43e-73 DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 100.00 7073 100.00 100.00 2.85e-73 DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 100.00 4382 100.00 100.00 1.43e-73 DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 100.00 7073 100.00 100.00 2.85e-73 GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 100.00 4382 100.00 100.00 1.43e-73 GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 100.00 7073 100.00 100.00 2.85e-73 GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 100.00 7073 100.00 100.00 2.85e-73 GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 100.00 4382 100.00 100.00 1.43e-73 GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 100.00 7073 100.00 100.00 2.85e-73 REF NP_828849 "orf1ab polyprotein (pp1ab) [SARS coronavirus]" 100.00 7073 100.00 100.00 2.85e-73 REF NP_828850 "orf1a polyprotein (pp1a) [SARS coronavirus]" 100.00 4382 100.00 100.00 1.43e-73 REF NP_828863 "nsp5-pp1a/pp1ab (3CL-PRO) [SARS coronavirus]" 100.00 306 100.00 100.00 2.21e-79 SP P0C6F5 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4388 100.00 100.00 1.44e-73 SP P0C6F8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4376 100.00 100.00 7.96e-75 SP P0C6T7 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4380 100.00 100.00 1.14e-74 SP P0C6U8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4382 100.00 100.00 1.43e-73 SP P0C6V9 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 100.00 7079 100.00 100.00 2.77e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Mpro-C 'SARS coronavirus' 227859 Viruses . SARS coronavirus 'SARS coronavirus' 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 $Mpro-C 'recombinant technology' . Escherichia coli . pET21a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Mpro-C 1 mM '[U-100% 15N]' $Mpro-C 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' DTT 1 mM 'natural abundance' PBS 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SANE _Saveframe_category software _Name SANE _Version . loop_ _Vendor _Address _Electronic_address 'Duggan, Legge, Dyson & Wright' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Mpro-C _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 1 187 1 ASP HA H 4.610 0.02 1 2 187 1 ASP HB2 H 2.631 0.02 2 3 187 1 ASP HB3 H 2.544 0.02 2 4 187 1 ASP CA C 54.520 0.2 1 5 187 1 ASP CB C 41.114 0.2 1 6 188 2 ARG H H 8.475 0.02 1 7 188 2 ARG HA H 4.242 0.02 1 8 188 2 ARG HB2 H 1.810 0.02 2 9 188 2 ARG HB3 H 1.708 0.02 2 10 188 2 ARG HG2 H 1.489 0.02 2 11 188 2 ARG HG3 H 1.567 0.02 2 12 188 2 ARG HD2 H 3.129 0.02 2 13 188 2 ARG CA C 56.487 0.2 1 14 188 2 ARG CB C 30.857 0.2 1 15 188 2 ARG CG C 27.453 0.2 1 16 188 2 ARG CD C 43.321 0.2 1 17 188 2 ARG N N 121.886 0.2 1 18 189 3 GLN H H 8.553 0.02 1 19 189 3 GLN HA H 4.302 0.02 1 20 189 3 GLN HB2 H 2.076 0.02 2 21 189 3 GLN HB3 H 1.967 0.02 2 22 189 3 GLN HG2 H 2.325 0.02 2 23 189 3 GLN HE21 H 6.251 0.02 2 24 189 3 GLN HE22 H 7.252 0.02 2 25 189 3 GLN CA C 56.366 0.2 1 26 189 3 GLN CB C 29.254 0.2 1 27 189 3 GLN CG C 33.994 0.2 1 28 189 3 GLN N N 121.336 0.2 1 29 189 3 GLN NE2 N 109.598 0.2 1 30 190 4 THR H H 8.123 0.02 1 31 190 4 THR HA H 4.275 0.02 1 32 190 4 THR HB H 4.161 0.02 1 33 190 4 THR HG2 H 1.138 0.02 1 34 190 4 THR CA C 62.066 0.2 1 35 190 4 THR CB C 69.894 0.2 1 36 190 4 THR CG2 C 21.664 0.2 1 37 190 4 THR N N 115.273 0.2 1 38 191 5 ALA H H 8.284 0.02 1 39 191 5 ALA HA H 4.247 0.02 1 40 191 5 ALA HB H 1.344 0.02 1 41 191 5 ALA CA C 52.537 0.2 1 42 191 5 ALA CB C 19.183 0.2 1 43 191 5 ALA N N 126.029 0.2 1 44 192 6 GLN H H 8.287 0.02 1 45 192 6 GLN HA H 4.217 0.02 1 46 192 6 GLN HB2 H 2.028 0.02 2 47 192 6 GLN HB3 H 1.922 0.02 2 48 192 6 GLN HG2 H 2.314 0.02 2 49 192 6 GLN HE21 H 6.826 0.02 2 50 192 6 GLN HE22 H 7.484 0.02 2 51 192 6 GLN CA C 55.685 0.2 1 52 192 6 GLN CB C 29.513 0.2 1 53 192 6 GLN CG C 33.811 0.2 1 54 192 6 GLN N N 119.614 0.2 1 55 192 6 GLN NE2 N 112.391 0.2 1 56 193 7 ALA H H 8.271 0.02 1 57 193 7 ALA HA H 4.246 0.02 1 58 193 7 ALA HB H 1.342 0.02 1 59 193 7 ALA CA C 52.537 0.2 1 60 193 7 ALA CB C 19.268 0.2 1 61 193 7 ALA N N 125.571 0.2 1 62 194 8 ALA H H 8.275 0.02 1 63 194 8 ALA HA H 4.250 0.02 1 64 194 8 ALA HB H 1.342 0.02 1 65 194 8 ALA CA C 52.593 0.2 1 66 194 8 ALA CB C 19.324 0.2 1 67 194 8 ALA N N 123.461 0.2 1 68 195 9 GLY H H 8.328 0.02 1 69 195 9 GLY HA2 H 3.935 0.02 2 70 195 9 GLY HA3 H 3.971 0.02 2 71 195 9 GLY CA C 45.219 0.2 1 72 195 9 GLY N N 108.312 0.2 1 73 196 10 THR H H 7.998 0.02 1 74 196 10 THR HA H 4.334 0.02 1 75 196 10 THR HB H 4.194 0.02 1 76 196 10 THR HG2 H 1.130 0.02 1 77 196 10 THR CA C 61.471 0.2 1 78 196 10 THR CB C 69.894 0.2 1 79 196 10 THR CG2 C 21.520 0.2 1 80 196 10 THR N N 112.710 0.2 1 81 197 11 ASP H H 8.404 0.02 1 82 197 11 ASP HA H 4.609 0.02 1 83 197 11 ASP HB2 H 2.627 0.02 2 84 197 11 ASP HB3 H 2.545 0.02 2 85 197 11 ASP CA C 54.262 0.2 1 86 197 11 ASP CB C 41.135 0.2 1 87 197 11 ASP N N 122.862 0.2 1 88 198 12 THR H H 7.895 0.02 1 89 198 12 THR HA H 4.400 0.02 1 90 198 12 THR HB H 3.851 0.02 1 91 198 12 THR HG2 H 0.988 0.02 1 92 198 12 THR CA C 61.223 0.2 1 93 198 12 THR CB C 70.490 0.2 1 94 198 12 THR CG2 C 22.330 0.2 1 95 198 12 THR N N 114.709 0.2 1 96 199 13 THR H H 8.354 0.02 1 97 199 13 THR HA H 3.961 0.02 1 98 199 13 THR HB H 2.554 0.02 1 99 199 13 THR HG2 H 0.519 0.02 1 100 199 13 THR CA C 63.286 0.2 1 101 199 13 THR CB C 68.958 0.2 1 102 199 13 THR CG2 C 22.320 0.2 1 103 199 13 THR N N 122.785 0.2 1 104 200 14 ILE H H 9.362 0.02 1 105 200 14 ILE HA H 3.807 0.02 1 106 200 14 ILE HB H 1.993 0.02 1 107 200 14 ILE HG12 H 1.534 0.02 1 108 200 14 ILE HG13 H 1.103 0.02 1 109 200 14 ILE HG2 H 0.816 0.02 1 110 200 14 ILE HD1 H 0.743 0.02 1 111 200 14 ILE CA C 60.965 0.2 1 112 200 14 ILE CB C 35.860 0.2 1 113 200 14 ILE CG1 C 26.676 0.2 1 114 200 14 ILE CG2 C 18.649 0.2 1 115 200 14 ILE CD1 C 12.126 0.2 1 116 200 14 ILE N N 127.902 0.2 1 117 201 15 THR H H 7.834 0.02 1 118 201 15 THR HA H 3.521 0.02 1 119 201 15 THR HB H 4.080 0.02 1 120 201 15 THR HG2 H 1.369 0.02 1 121 201 15 THR CA C 66.637 0.2 1 122 201 15 THR CB C 67.411 0.2 1 123 201 15 THR CG2 C 24.098 0.2 1 124 201 15 THR N N 130.379 0.2 1 125 202 16 LEU H H 8.913 0.02 1 126 202 16 LEU HA H 3.715 0.02 1 127 202 16 LEU HB2 H 1.348 0.02 2 128 202 16 LEU HB3 H 1.147 0.02 2 129 202 16 LEU HG H 0.861 0.02 1 130 202 16 LEU HD1 H 0.891 0.02 2 131 202 16 LEU CA C 58.387 0.2 1 132 202 16 LEU CB C 43.148 0.2 1 133 202 16 LEU CG C 25.647 0.2 1 134 202 16 LEU CD1 C 23.975 0.2 1 135 202 16 LEU N N 120.049 0.2 1 136 203 17 ASN H H 6.926 0.02 1 137 203 17 ASN HA H 4.594 0.02 1 138 203 17 ASN HB2 H 2.884 0.02 2 139 203 17 ASN HB3 H 2.829 0.02 2 140 203 17 ASN HD21 H 6.307 0.02 2 141 203 17 ASN HD22 H 7.367 0.02 2 142 203 17 ASN CA C 54.520 0.2 1 143 203 17 ASN CB C 37.246 0.2 1 144 203 17 ASN N N 117.390 0.2 1 145 203 17 ASN ND2 N 105.688 0.2 1 146 204 18 VAL H H 7.660 0.02 1 147 204 18 VAL HA H 4.242 0.02 1 148 204 18 VAL HB H 2.225 0.02 1 149 204 18 VAL HG1 H 0.811 0.02 2 150 204 18 VAL HG2 H 1.132 0.02 2 151 204 18 VAL CA C 66.236 0.2 1 152 204 18 VAL CB C 31.605 0.2 1 153 204 18 VAL CG1 C 21.778 0.2 1 154 204 18 VAL CG2 C 23.256 0.2 1 155 204 18 VAL N N 123.434 0.2 1 156 205 19 LEU H H 8.573 0.02 1 157 205 19 LEU HA H 3.945 0.02 1 158 205 19 LEU HB2 H 1.188 0.02 2 159 205 19 LEU HB3 H 2.137 0.02 2 160 205 19 LEU HG H 1.681 0.02 1 161 205 19 LEU HD1 H 0.628 0.02 2 162 205 19 LEU HD2 H 0.621 0.02 2 163 205 19 LEU CA C 58.408 0.2 1 164 205 19 LEU CB C 42.918 0.2 1 165 205 19 LEU CG C 27.450 0.2 1 166 205 19 LEU CD1 C 28.352 0.2 1 167 205 19 LEU CD2 C 24.356 0.2 1 168 205 19 LEU N N 117.301 0.2 1 169 206 20 ALA H H 8.188 0.02 1 170 206 20 ALA HA H 4.012 0.02 1 171 206 20 ALA HB H 1.436 0.02 1 172 206 20 ALA CA C 56.195 0.2 1 173 206 20 ALA CB C 17.911 0.2 1 174 206 20 ALA N N 120.290 0.2 1 175 207 21 TRP H H 8.406 0.02 1 176 207 21 TRP HA H 4.110 0.02 1 177 207 21 TRP HB2 H 3.835 0.02 2 178 207 21 TRP HB3 H 3.505 0.02 2 179 207 21 TRP HD1 H 6.809 0.02 1 180 207 21 TRP HE1 H 10.404 0.02 1 181 207 21 TRP HE3 H 7.703 0.02 1 182 207 21 TRP HZ2 H 7.641 0.02 1 183 207 21 TRP HZ3 H 7.185 0.02 1 184 207 21 TRP HH2 H 7.972 0.02 1 185 207 21 TRP CA C 61.224 0.2 1 186 207 21 TRP CB C 28.712 0.2 1 187 207 21 TRP N N 121.219 0.2 1 188 207 21 TRP NE1 N 129.929 0.2 1 189 208 22 LEU H H 8.620 0.02 1 190 208 22 LEU HA H 3.517 0.02 1 191 208 22 LEU HB2 H 1.902 0.02 2 192 208 22 LEU HB3 H 1.376 0.02 2 193 208 22 LEU HG H 1.991 0.02 1 194 208 22 LEU HD1 H -0.220 0.02 2 195 208 22 LEU HD2 H 0.540 0.02 2 196 208 22 LEU CA C 57.897 0.2 1 197 208 22 LEU CB C 40.880 0.2 1 198 208 22 LEU CG C 26.506 0.2 1 199 208 22 LEU CD1 C 22.293 0.2 1 200 208 22 LEU CD2 C 26.506 0.2 1 201 209 23 TYR H H 8.368 0.02 1 202 209 23 TYR HA H 3.956 0.02 1 203 209 23 TYR HB2 H 3.360 0.02 2 204 209 23 TYR HB3 H 2.632 0.02 2 205 209 23 TYR HD1 H 7.100 0.02 3 206 209 23 TYR HE1 H 6.750 0.02 3 207 209 23 TYR HH H 7.358 0.02 1 208 209 23 TYR CA C 64.704 0.2 1 209 209 23 TYR CB C 38.793 0.2 1 210 209 23 TYR N N 117.656 0.2 1 211 210 24 ALA H H 8.461 0.02 1 212 210 24 ALA HA H 3.837 0.02 1 213 210 24 ALA HB H 1.384 0.02 1 214 210 24 ALA CA C 55.036 0.2 1 215 210 24 ALA CB C 17.311 0.2 1 216 210 24 ALA N N 122.658 0.2 1 217 211 25 ALA H H 8.564 0.02 1 218 211 25 ALA HA H 3.761 0.02 1 219 211 25 ALA HB H 1.347 0.02 1 220 211 25 ALA CA C 55.551 0.2 1 221 211 25 ALA CB C 17.992 0.2 1 222 211 25 ALA N N 123.868 0.2 1 223 212 26 VAL H H 8.008 0.02 1 224 212 26 VAL HA H 3.487 0.02 1 225 212 26 VAL HB H 2.300 0.02 1 226 212 26 VAL HG1 H 0.845 0.02 2 227 212 26 VAL HG2 H 1.025 0.02 2 228 212 26 VAL CA C 66.576 0.2 1 229 212 26 VAL CB C 31.575 0.2 1 230 212 26 VAL CG1 C 21.531 0.2 1 231 212 26 VAL CG2 C 23.809 0.2 1 232 212 26 VAL N N 119.783 0.2 1 233 213 27 ILE H H 8.576 0.02 1 234 213 27 ILE HA H 3.559 0.02 1 235 213 27 ILE HB H 1.886 0.02 1 236 213 27 ILE HG12 H 1.718 0.02 1 237 213 27 ILE HG13 H 0.850 0.02 1 238 213 27 ILE HG2 H 0.825 0.02 1 239 213 27 ILE HD1 H 0.635 0.02 1 240 213 27 ILE CA C 65.526 0.2 1 241 213 27 ILE CB C 37.902 0.2 1 242 213 27 ILE CG1 C 31.059 0.2 1 243 213 27 ILE CG2 C 16.869 0.2 1 244 213 27 ILE CD1 C 13.528 0.2 1 245 213 27 ILE N N 124.428 0.2 1 246 214 28 ASN H H 7.714 0.02 1 247 214 28 ASN HA H 4.565 0.02 1 248 214 28 ASN HB2 H 2.869 0.02 2 249 214 28 ASN HB3 H 2.654 0.02 2 250 214 28 ASN HD21 H 7.384 0.02 2 251 214 28 ASN HD22 H 7.074 0.02 2 252 214 28 ASN CA C 54.579 0.2 1 253 214 28 ASN CB C 40.340 0.2 1 254 214 28 ASN N N 116.563 0.2 1 255 214 28 ASN ND2 N 113.619 0.2 1 256 215 29 GLY H H 7.861 0.02 1 257 215 29 GLY HA2 H 4.331 0.02 2 258 215 29 GLY HA3 H 3.566 0.02 2 259 215 29 GLY CA C 45.683 0.2 1 260 215 29 GLY N N 107.004 0.2 1 261 216 30 ASP H H 8.560 0.02 1 262 216 30 ASP HA H 5.019 0.02 1 263 216 30 ASP HB2 H 2.718 0.02 2 264 216 30 ASP HB3 H 2.437 0.02 2 265 216 30 ASP CA C 53.643 0.2 1 266 216 30 ASP CB C 41.561 0.2 1 267 216 30 ASP N N 125.780 0.2 1 268 217 31 ARG H H 7.984 0.02 1 269 217 31 ARG HA H 3.711 0.02 1 270 217 31 ARG HB2 H 1.589 0.02 2 271 217 31 ARG HB3 H 1.486 0.02 2 272 217 31 ARG HG2 H 1.295 0.02 2 273 217 31 ARG HG3 H 1.225 0.02 2 274 217 31 ARG HD2 H 3.013 0.02 2 275 217 31 ARG HD3 H 3.093 0.02 2 276 217 31 ARG CA C 54.520 0.2 1 277 217 31 ARG CB C 32.116 0.2 1 278 217 31 ARG CG C 27.293 0.2 1 279 217 31 ARG CD C 43.434 0.2 1 280 217 31 ARG N N 115.297 0.2 1 281 218 32 TRP H H 7.368 0.02 1 282 218 32 TRP HA H 4.120 0.02 1 283 218 32 TRP HB2 H 3.459 0.02 2 284 218 32 TRP HB3 H 3.281 0.02 2 285 218 32 TRP HD1 H 7.714 0.02 1 286 218 32 TRP HE1 H 10.242 0.02 1 287 218 32 TRP HZ2 H 7.107 0.02 1 288 218 32 TRP HZ3 H 7.029 0.02 1 289 218 32 TRP HH2 H 6.783 0.02 1 290 218 32 TRP CA C 58.387 0.2 1 291 218 32 TRP CB C 28.372 0.2 1 292 218 32 TRP N N 119.754 0.2 1 293 218 32 TRP NE1 N 129.482 0.2 1 294 219 33 PHE HA H 3.919 0.02 1 295 219 33 PHE HB2 H 2.624 0.02 2 296 219 33 PHE HB3 H 0.502 0.02 2 297 219 33 PHE HD1 H 5.174 0.02 3 298 219 33 PHE HE1 H 5.700 0.02 3 299 219 33 PHE HZ H 7.196 0.02 1 300 219 33 PHE CA C 55.315 0.2 1 301 219 33 PHE CB C 37.277 0.2 1 302 220 34 LEU H H 6.447 0.02 1 303 220 34 LEU HA H 3.931 0.02 1 304 220 34 LEU HB2 H 1.435 0.02 2 305 220 34 LEU HB3 H 1.289 0.02 2 306 220 34 LEU HG H 0.665 0.02 1 307 220 34 LEU HD1 H 0.550 0.02 2 308 220 34 LEU CA C 55.315 0.2 1 309 220 34 LEU CB C 40.790 0.2 1 310 220 34 LEU CG C 25.645 0.2 1 311 220 34 LEU CD1 C 22.550 0.2 1 312 220 34 LEU N N 122.632 0.2 1 313 221 35 ASN H H 8.105 0.02 1 314 221 35 ASN HA H 4.709 0.02 1 315 221 35 ASN HB2 H 2.586 0.02 2 316 221 35 ASN HD21 H 6.253 0.02 2 317 221 35 ASN HD22 H 7.753 0.02 2 318 221 35 ASN CA C 52.026 0.2 1 319 221 35 ASN CB C 40.598 0.2 1 320 221 35 ASN N N 119.503 0.2 1 321 221 35 ASN ND2 N 112.837 0.2 1 322 222 36 ARG H H 8.099 0.02 1 323 222 36 ARG HA H 4.293 0.02 1 324 222 36 ARG HB2 H 1.751 0.02 2 325 222 36 ARG HB3 H 1.451 0.02 2 326 222 36 ARG HG2 H 1.252 0.02 2 327 222 36 ARG HD2 H 3.004 0.02 2 328 222 36 ARG CA C 55.600 0.2 1 329 222 36 ARG CB C 28.997 0.2 1 330 222 36 ARG CG C 26.757 0.2 1 331 222 36 ARG CD C 43.176 0.2 1 332 222 36 ARG N N 116.408 0.2 1 333 223 37 PHE H H 7.842 0.02 1 334 223 37 PHE HA H 4.813 0.02 1 335 223 37 PHE HB2 H 3.275 0.02 2 336 223 37 PHE HB3 H 2.842 0.02 2 337 223 37 PHE HD1 H 7.197 0.02 3 338 223 37 PHE HE1 H 6.255 0.02 3 339 223 37 PHE CA C 56.081 0.2 1 340 223 37 PHE CB C 40.085 0.2 1 341 223 37 PHE N N 120.398 0.2 1 342 224 38 THR H H 8.231 0.02 1 343 224 38 THR HA H 4.653 0.02 1 344 224 38 THR HB H 3.995 0.02 1 345 224 38 THR HG2 H 1.096 0.02 1 346 224 38 THR CA C 60.708 0.2 1 347 224 38 THR CB C 71.000 0.2 1 348 224 38 THR CG2 C 19.973 0.2 1 349 224 38 THR N N 112.040 0.2 1 350 225 39 THR H H 8.107 0.02 1 351 225 39 THR HA H 4.925 0.02 1 352 225 39 THR HB H 4.026 0.02 1 353 225 39 THR HG2 H 1.094 0.02 1 354 225 39 THR CA C 59.677 0.2 1 355 225 39 THR CB C 69.989 0.2 1 356 225 39 THR CG2 C 19.715 0.2 1 357 225 39 THR N N 116.627 0.2 1 358 226 40 THR H H 8.481 0.02 1 359 226 40 THR HA H 4.727 0.02 1 360 226 40 THR HB H 4.572 0.02 1 361 226 40 THR HG2 H 1.268 0.02 1 362 226 40 THR CA C 59.740 0.2 1 363 226 40 THR CB C 72.052 0.2 1 364 226 40 THR CG2 C 21.778 0.2 1 365 226 40 THR N N 111.263 0.2 1 366 227 41 LEU H H 9.259 0.02 1 367 227 41 LEU HA H 3.986 0.02 1 368 227 41 LEU HB2 H 1.654 0.02 2 369 227 41 LEU HG H 1.673 0.02 1 370 227 41 LEU HD1 H 0.734 0.02 2 371 227 41 LEU HD2 H 0.805 0.02 2 372 227 41 LEU CA C 58.903 0.2 1 373 227 41 LEU CB C 41.561 0.2 1 374 227 41 LEU CG C 26.934 0.2 1 375 227 41 LEU CD1 C 24.396 0.2 1 376 227 41 LEU CD2 C 24.396 0.2 1 377 227 41 LEU N N 123.989 0.2 1 378 228 42 ASN H H 8.598 0.02 1 379 228 42 ASN HA H 4.435 0.02 1 380 228 42 ASN HB2 H 2.726 0.02 2 381 228 42 ASN HD21 H 6.993 0.02 2 382 228 42 ASN HD22 H 7.666 0.02 2 383 228 42 ASN CA C 56.961 0.2 1 384 228 42 ASN CB C 38.497 0.2 1 385 228 42 ASN N N 115.183 0.2 1 386 228 42 ASN ND2 N 112.949 0.2 1 387 229 43 ASP H H 7.847 0.02 1 388 229 43 ASP HA H 4.367 0.02 1 389 229 43 ASP HB2 H 2.687 0.02 2 390 229 43 ASP HB3 H 2.572 0.02 2 391 229 43 ASP CA C 57.387 0.2 1 392 229 43 ASP CB C 40.625 0.2 1 393 229 43 ASP N N 118.746 0.2 1 394 230 44 PHE H H 8.547 0.02 1 395 230 44 PHE HA H 3.808 0.02 1 396 230 44 PHE HB2 H 3.164 0.02 2 397 230 44 PHE HB3 H 3.059 0.02 2 398 230 44 PHE HD2 H 7.143 0.02 3 399 230 44 PHE HE2 H 7.088 0.02 3 400 230 44 PHE HZ H 7.890 0.02 1 401 230 44 PHE CA C 62.747 0.2 1 402 230 44 PHE CB C 38.753 0.2 1 403 230 44 PHE N N 120.193 0.2 1 404 231 45 ASN H H 8.727 0.02 1 405 231 45 ASN HA H 4.472 0.02 1 406 231 45 ASN HB2 H 2.986 0.02 2 407 231 45 ASN HB3 H 2.677 0.02 2 408 231 45 ASN HD21 H 7.602 0.02 2 409 231 45 ASN HD22 H 7.808 0.02 2 410 231 45 ASN CA C 55.344 0.2 1 411 231 45 ASN CB C 37.391 0.2 1 412 231 45 ASN N N 118.852 0.2 1 413 231 45 ASN ND2 N 109.039 0.2 1 414 232 46 LEU H H 7.516 0.02 1 415 232 46 LEU HA H 4.065 0.02 1 416 232 46 LEU HB2 H 1.850 0.02 2 417 232 46 LEU HB3 H 1.501 0.02 2 418 232 46 LEU HG H 1.795 0.02 1 419 232 46 LEU HD1 H 0.891 0.02 2 420 232 46 LEU HD2 H 0.837 0.02 2 421 232 46 LEU CA C 58.152 0.2 1 422 232 46 LEU CB C 42.071 0.2 1 423 232 46 LEU CG C 26.763 0.2 1 424 232 46 LEU CD1 C 25.084 0.2 1 425 232 46 LEU CD2 C 23.404 0.2 1 426 232 46 LEU N N 120.221 0.2 1 427 233 47 VAL H H 6.987 0.02 1 428 233 47 VAL HA H 3.604 0.02 1 429 233 47 VAL HB H 1.878 0.02 1 430 233 47 VAL HG1 H 0.838 0.02 2 431 233 47 VAL HG2 H 0.957 0.02 2 432 233 47 VAL CA C 65.864 0.2 1 433 233 47 VAL CB C 31.575 0.2 1 434 233 47 VAL CG1 C 21.530 0.2 1 435 233 47 VAL CG2 C 22.717 0.2 1 436 233 47 VAL N N 119.649 0.2 1 437 234 48 ALA H H 8.480 0.02 1 438 234 48 ALA HA H 3.451 0.02 1 439 234 48 ALA HB H 0.953 0.02 1 440 234 48 ALA CA C 55.741 0.2 1 441 234 48 ALA CB C 16.971 0.2 1 442 234 48 ALA N N 122.056 0.2 1 443 235 49 MET H H 7.950 0.02 1 444 235 49 MET HA H 4.272 0.02 1 445 235 49 MET HB2 H 2.111 0.02 2 446 235 49 MET HG2 H 2.727 0.02 2 447 235 49 MET HG3 H 2.610 0.02 2 448 235 49 MET HE H 2.061 0.02 1 449 235 49 MET CA C 59.003 0.2 1 450 235 49 MET CB C 32.967 0.2 1 451 235 49 MET CG C 32.090 0.2 1 452 235 49 MET CE C 16.621 0.2 1 453 235 49 MET N N 114.180 0.2 1 454 236 50 LYS H H 7.378 0.02 1 455 236 50 LYS HA H 3.945 0.02 1 456 236 50 LYS HB2 H 1.778 0.02 2 457 236 50 LYS HB3 H 1.670 0.02 2 458 236 50 LYS HG2 H 1.303 0.02 2 459 236 50 LYS HG3 H 0.908 0.02 2 460 236 50 LYS HD2 H 1.518 0.02 2 461 236 50 LYS HD3 H 1.485 0.02 2 462 236 50 LYS HE2 H 2.818 0.02 2 463 236 50 LYS CA C 58.378 0.2 1 464 236 50 LYS CB C 31.833 0.2 1 465 236 50 LYS CG C 24.872 0.2 1 466 236 50 LYS CD C 29.255 0.2 1 467 236 50 LYS CE C 42.145 0.2 1 468 236 50 LYS N N 120.217 0.2 1 469 237 51 TYR H H 7.392 0.02 1 470 237 51 TYR HA H 4.462 0.02 1 471 237 51 TYR HB2 H 3.482 0.02 2 472 237 51 TYR HB3 H 2.321 0.02 2 473 237 51 TYR HD1 H 7.205 0.02 3 474 237 51 TYR HE1 H 6.610 0.02 3 475 237 51 TYR CA C 58.293 0.2 1 476 237 51 TYR CB C 38.668 0.2 1 477 237 51 TYR N N 115.853 0.2 1 478 238 52 ASN H H 7.914 0.02 1 479 238 52 ASN HA H 4.403 0.02 1 480 238 52 ASN HB2 H 3.354 0.02 2 481 238 52 ASN HB3 H 2.707 0.02 2 482 238 52 ASN HD21 H 7.471 0.02 2 483 238 52 ASN HD22 H 6.667 0.02 2 484 238 52 ASN CA C 54.834 0.2 1 485 238 52 ASN CB C 36.881 0.2 1 486 238 52 ASN N N 115.965 0.2 1 487 238 52 ASN ND2 N 112.391 0.2 1 488 239 53 TYR H H 8.341 0.02 1 489 239 53 TYR HA H 4.675 0.02 1 490 239 53 TYR HB2 H 3.118 0.02 2 491 239 53 TYR HB3 H 2.841 0.02 2 492 239 53 TYR HD2 H 7.248 0.02 3 493 239 53 TYR HE2 H 6.604 0.02 3 494 239 53 TYR CA C 57.387 0.2 1 495 239 53 TYR CB C 37.788 0.2 1 496 239 53 TYR N N 120.379 0.2 1 497 240 54 GLU H H 8.114 0.02 1 498 240 54 GLU HA H 4.317 0.02 1 499 240 54 GLU HB2 H 2.031 0.02 2 500 240 54 GLU HB3 H 2.097 0.02 2 501 240 54 GLU HG2 H 2.408 0.02 2 502 240 54 GLU CA C 54.579 0.2 1 503 240 54 GLU CB C 30.802 0.2 1 504 240 54 GLU CG C 35.958 0.2 1 505 240 54 GLU N N 122.559 0.2 1 506 241 55 PRO HA H 4.314 0.02 1 507 241 55 PRO HB2 H 2.056 0.02 2 508 241 55 PRO HB3 H 1.822 0.02 2 509 241 55 PRO HG2 H 2.082 0.02 2 510 241 55 PRO HG3 H 1.949 0.02 2 511 241 55 PRO HD2 H 3.709 0.02 2 512 241 55 PRO HD3 H 3.857 0.02 2 513 241 55 PRO CA C 62.973 0.2 1 514 241 55 PRO CB C 31.917 0.2 1 515 241 55 PRO CG C 27.708 0.2 1 516 241 55 PRO CD C 50.395 0.2 1 517 242 56 LEU H H 9.650 0.02 1 518 242 56 LEU HA H 5.200 0.02 1 519 242 56 LEU HB2 H 1.800 0.02 2 520 242 56 LEU HB3 H 1.616 0.02 2 521 242 56 LEU HG H 0.679 0.02 1 522 242 56 LEU HD1 H 0.532 0.02 2 523 242 56 LEU HD2 H 1.815 0.02 2 524 242 56 LEU CA C 53.747 0.2 1 525 242 56 LEU CB C 45.560 0.2 1 526 242 56 LEU CG C 26.756 0.2 1 527 242 56 LEU CD1 C 25.387 0.2 1 528 242 56 LEU CD2 C 26.934 0.2 1 529 242 56 LEU N N 124.468 0.2 1 530 243 57 THR H H 9.279 0.02 1 531 243 57 THR HA H 4.664 0.02 1 532 243 57 THR HB H 4.499 0.02 1 533 243 57 THR HG2 H 1.091 0.02 1 534 243 57 THR CA C 59.429 0.2 1 535 243 57 THR CB C 71.851 0.2 1 536 243 57 THR CG2 C 21.262 0.2 1 537 243 57 THR N N 116.700 0.2 1 538 244 58 GLN H H 8.959 0.02 1 539 244 58 GLN HA H 3.827 0.02 1 540 244 58 GLN HB2 H 2.109 0.02 2 541 244 58 GLN HB3 H 1.948 0.02 2 542 244 58 GLN HG2 H 2.388 0.02 2 543 244 58 GLN HE21 H 6.675 0.02 2 544 244 58 GLN HE22 H 7.701 0.02 2 545 244 58 GLN CA C 58.130 0.2 1 546 244 58 GLN CB C 27.777 0.2 1 547 244 58 GLN CG C 33.379 0.2 1 548 244 58 GLN N N 119.764 0.2 1 549 244 58 GLN NE2 N 113.843 0.2 1 550 245 59 ASP H H 7.838 0.02 1 551 245 59 ASP HA H 4.325 0.02 1 552 245 59 ASP HB2 H 2.501 0.02 2 553 245 59 ASP HB3 H 2.270 0.02 2 554 245 59 ASP CA C 57.301 0.2 1 555 245 59 ASP CB C 40.029 0.2 1 556 245 59 ASP N N 117.059 0.2 1 557 246 60 HIS H H 7.333 0.02 1 558 246 60 HIS HA H 4.296 0.02 1 559 246 60 HIS HB2 H 3.612 0.02 2 560 246 60 HIS HB3 H 3.017 0.02 2 561 246 60 HIS HD2 H 6.825 0.02 1 562 246 60 HIS CA C 58.645 0.2 1 563 246 60 HIS CB C 32.864 0.2 1 564 246 60 HIS N N 119.076 0.2 1 565 247 61 VAL H H 7.565 0.02 1 566 247 61 VAL HA H 3.400 0.02 1 567 247 61 VAL HB H 2.382 0.02 1 568 247 61 VAL HG1 H 0.901 0.02 2 569 247 61 VAL HG2 H 0.924 0.02 2 570 247 61 VAL CA C 67.257 0.2 1 571 247 61 VAL CB C 31.010 0.2 1 572 247 61 VAL CG1 C 21.265 0.2 1 573 247 61 VAL CG2 C 22.326 0.2 1 574 247 61 VAL N N 118.215 0.2 1 575 248 62 ASP H H 8.142 0.02 1 576 248 62 ASP HA H 4.358 0.02 1 577 248 62 ASP HB2 H 2.897 0.02 2 578 248 62 ASP HB3 H 2.686 0.02 2 579 248 62 ASP CA C 57.557 0.2 1 580 248 62 ASP CB C 40.027 0.2 1 581 248 62 ASP N N 119.651 0.2 1 582 249 63 ILE H H 8.017 0.02 1 583 249 63 ILE HA H 3.756 0.02 1 584 249 63 ILE HB H 2.118 0.02 1 585 249 63 ILE HG12 H 1.909 0.02 1 586 249 63 ILE HG13 H 1.227 0.02 1 587 249 63 ILE HG2 H 0.898 0.02 1 588 249 63 ILE HD1 H 0.953 0.02 1 589 249 63 ILE CA C 64.832 0.2 1 590 249 63 ILE CB C 37.817 0.2 1 591 249 63 ILE CG1 C 29.787 0.2 1 592 249 63 ILE CG2 C 18.334 0.2 1 593 249 63 ILE CD1 C 13.771 0.2 1 594 249 63 ILE N N 123.545 0.2 1 595 250 64 LEU H H 7.217 0.02 1 596 250 64 LEU HA H 4.094 0.02 1 597 250 64 LEU HB2 H 1.955 0.02 2 598 250 64 LEU HB3 H 1.516 0.02 2 599 250 64 LEU HG H 1.775 0.02 1 600 250 64 LEU HD1 H 0.946 0.02 2 601 250 64 LEU HD2 H 0.865 0.02 2 602 250 64 LEU CA C 55.004 0.2 1 603 250 64 LEU CB C 42.662 0.2 1 604 250 64 LEU CD1 C 28.342 0.2 1 605 250 64 LEU CD2 C 22.551 0.2 1 606 250 64 LEU N N 117.125 0.2 1 607 251 65 GLY H H 7.794 0.02 1 608 251 65 GLY HA2 H 4.122 0.02 2 609 251 65 GLY HA3 H 3.860 0.02 2 610 251 65 GLY CA C 48.708 0.2 1 611 251 65 GLY N N 108.388 0.2 1 612 252 66 PRO HA H 4.243 0.02 1 613 252 66 PRO HB2 H 2.357 0.02 2 614 252 66 PRO HB3 H 1.670 0.02 2 615 252 66 PRO HG2 H 2.064 0.02 2 616 252 66 PRO HG3 H 1.920 0.02 2 617 252 66 PRO HD2 H 3.760 0.02 2 618 252 66 PRO HD3 H 3.511 0.02 2 619 252 66 PRO CA C 66.036 0.2 1 620 252 66 PRO CB C 32.172 0.2 1 621 252 66 PRO CG C 28.223 0.2 1 622 252 66 PRO CD C 50.653 0.2 1 623 253 67 LEU H H 7.344 0.02 1 624 253 67 LEU HA H 3.866 0.02 1 625 253 67 LEU HB2 H 1.107 0.02 2 626 253 67 LEU HB3 H 0.511 0.02 2 627 253 67 LEU HG H 1.383 0.02 1 628 253 67 LEU HD1 H 0.842 0.02 2 629 253 67 LEU HD2 H 0.614 0.02 2 630 253 67 LEU CA C 57.301 0.2 1 631 253 67 LEU CB C 40.539 0.2 1 632 253 67 LEU CG C 26.970 0.2 1 633 253 67 LEU CD1 C 25.129 0.2 1 634 253 67 LEU CD2 C 22.774 0.2 1 635 253 67 LEU N N 117.852 0.2 1 636 254 68 SER H H 7.883 0.02 1 637 254 68 SER HA H 4.154 0.02 1 638 254 68 SER HB2 H 3.899 0.02 2 639 254 68 SER CA C 60.705 0.2 1 640 254 68 SER CB C 63.286 0.2 1 641 254 68 SER N N 117.191 0.2 1 642 255 69 ALA H H 8.592 0.02 1 643 255 69 ALA HA H 4.078 0.02 1 644 255 69 ALA HB H 1.393 0.02 1 645 255 69 ALA CA C 54.749 0.2 1 646 255 69 ALA CB C 17.992 0.2 1 647 255 69 ALA N N 123.895 0.2 1 648 256 70 GLN H H 7.744 0.02 1 649 256 70 GLN HA H 4.011 0.02 1 650 256 70 GLN HB2 H 2.220 0.02 2 651 256 70 GLN HB3 H 1.933 0.02 2 652 256 70 GLN HG2 H 2.385 0.02 2 653 256 70 GLN HG3 H 2.232 0.02 2 654 256 70 GLN HE21 H 6.558 0.02 2 655 256 70 GLN HE22 H 7.288 0.02 2 656 256 70 GLN CA C 58.634 0.2 1 657 256 70 GLN CB C 28.939 0.2 1 658 256 70 GLN CG C 33.379 0.2 1 659 256 70 GLN N N 116.528 0.2 1 660 256 70 GLN NE2 N 108.369 0.2 1 661 257 71 THR H H 7.401 0.02 1 662 257 71 THR HA H 4.277 0.02 1 663 257 71 THR HB H 4.218 0.02 1 664 257 71 THR HG2 H 1.391 0.02 1 665 257 71 THR CA C 62.236 0.2 1 666 257 71 THR CB C 72.277 0.2 1 667 257 71 THR CG2 C 22.553 0.2 1 668 257 71 THR N N 103.056 0.2 1 669 258 72 GLY H H 8.113 0.02 1 670 258 72 GLY HA2 H 4.090 0.02 2 671 258 72 GLY HA3 H 3.800 0.02 2 672 258 72 GLY CA C 45.900 0.2 1 673 258 72 GLY N N 111.697 0.2 1 674 259 73 ILE H H 7.598 0.02 1 675 259 73 ILE HA H 4.451 0.02 1 676 259 73 ILE HB H 1.976 0.02 1 677 259 73 ILE HG12 H 1.308 0.02 1 678 259 73 ILE HG13 H 1.115 0.02 1 679 259 73 ILE HG2 H 0.825 0.02 1 680 259 73 ILE HD1 H 0.811 0.02 1 681 259 73 ILE CA C 58.903 0.2 1 682 259 73 ILE CB C 38.497 0.2 1 683 259 73 ILE CG1 C 26.686 0.2 1 684 259 73 ILE CG2 C 16.879 0.2 1 685 259 73 ILE CD1 C 21.778 0.2 1 686 259 73 ILE N N 120.078 0.2 1 687 260 74 ALA H H 9.477 0.02 1 688 260 74 ALA HA H 4.178 0.02 1 689 260 74 ALA HB H 1.453 0.02 1 690 260 74 ALA CA C 52.622 0.2 1 691 260 74 ALA CB C 18.417 0.2 1 692 260 74 ALA N N 107.454 0.2 1 693 261 75 VAL H H 8.927 0.02 1 694 261 75 VAL HA H 4.095 0.02 1 695 261 75 VAL HB H 1.959 0.02 1 696 261 75 VAL HG1 H 0.867 0.02 2 697 261 75 VAL HG2 H 1.231 0.02 2 698 261 75 VAL CA C 66.637 0.2 1 699 261 75 VAL CB C 31.575 0.2 1 700 261 75 VAL CG1 C 22.651 0.2 1 701 261 75 VAL CG2 C 23.815 0.2 1 702 261 75 VAL N N 124.569 0.2 1 703 262 76 LEU H H 8.949 0.02 1 704 262 76 LEU HA H 3.827 0.02 1 705 262 76 LEU HB2 H 1.679 0.02 2 706 262 76 LEU HG H 1.689 0.02 1 707 262 76 LEU HD1 H 0.987 0.02 2 708 262 76 LEU HD2 H 0.694 0.02 2 709 262 76 LEU CA C 58.067 0.2 1 710 262 76 LEU CB C 39.774 0.2 1 711 262 76 LEU CG C 27.718 0.2 1 712 262 76 LEU CD1 C 25.054 0.2 1 713 262 76 LEU CD2 C 21.876 0.2 1 714 262 76 LEU N N 117.285 0.2 1 715 263 77 ASP H H 7.011 0.02 1 716 263 77 ASP HA H 4.639 0.02 1 717 263 77 ASP HB2 H 2.907 0.02 2 718 263 77 ASP HB3 H 2.724 0.02 2 719 263 77 ASP CA C 57.131 0.2 1 720 263 77 ASP CB C 39.178 0.2 1 721 263 77 ASP N N 120.854 0.2 1 722 264 78 MET H H 8.025 0.02 1 723 264 78 MET HA H 4.343 0.02 1 724 264 78 MET HB2 H 2.103 0.02 2 725 264 78 MET HB3 H 1.576 0.02 2 726 264 78 MET HG3 H 1.828 0.02 2 727 264 78 MET HE H 0.961 0.02 1 728 264 78 MET CA C 57.131 0.2 1 729 264 78 MET CB C 31.172 0.2 1 730 264 78 MET CG C 33.379 0.2 1 731 264 78 MET CE C 16.364 0.2 1 732 264 78 MET N N 124.661 0.2 1 733 265 79 CYS H H 8.703 0.02 1 734 265 79 CYS HA H 3.534 0.02 1 735 265 79 CYS HB2 H 2.809 0.02 2 736 265 79 CYS HB3 H 1.871 0.02 2 737 265 79 CYS CA C 64.317 0.2 1 738 265 79 CYS CB C 25.564 0.2 1 739 265 79 CYS N N 117.740 0.2 1 740 266 80 ALA H H 7.745 0.02 1 741 266 80 ALA HA H 3.884 0.02 1 742 266 80 ALA HB H 1.468 0.02 1 743 266 80 ALA CA C 55.174 0.2 1 744 266 80 ALA CB C 17.911 0.2 1 745 266 80 ALA N N 123.346 0.2 1 746 267 81 ALA H H 7.513 0.02 1 747 267 81 ALA HA H 4.236 0.02 1 748 267 81 ALA HB H 1.585 0.02 1 749 267 81 ALA CA C 54.778 0.2 1 750 267 81 ALA CB C 18.247 0.2 1 751 267 81 ALA N N 122.668 0.2 1 752 268 82 LEU H H 8.304 0.02 1 753 268 82 LEU HA H 3.924 0.02 1 754 268 82 LEU HB2 H 1.971 0.02 2 755 268 82 LEU HB3 H 1.193 0.02 2 756 268 82 LEU HG H 0.980 0.02 1 757 268 82 LEU HD1 H 0.902 0.02 2 758 268 82 LEU HD2 H 1.457 0.02 2 759 268 82 LEU CA C 57.613 0.2 1 760 268 82 LEU CB C 40.681 0.2 1 761 268 82 LEU CG C 26.941 0.2 1 762 268 82 LEU CD1 C 23.773 0.2 1 763 268 82 LEU CD2 C 27.708 0.2 1 764 268 82 LEU N N 119.844 0.2 1 765 269 83 LYS H H 8.881 0.02 1 766 269 83 LYS HA H 3.629 0.02 1 767 269 83 LYS HB2 H 2.121 0.02 2 768 269 83 LYS HB3 H 1.988 0.02 2 769 269 83 LYS HG2 H 1.424 0.02 2 770 269 83 LYS HG3 H 1.392 0.02 2 771 269 83 LYS HD2 H 1.673 0.02 2 772 269 83 LYS HE2 H 2.898 0.02 2 773 269 83 LYS CA C 60.279 0.2 1 774 269 83 LYS CB C 33.052 0.2 1 775 269 83 LYS CG C 24.614 0.2 1 776 269 83 LYS CD C 30.286 0.2 1 777 269 83 LYS CE C 41.629 0.2 1 778 269 83 LYS N N 119.140 0.2 1 779 270 84 GLU H H 7.107 0.02 1 780 270 84 GLU HA H 4.085 0.02 1 781 270 84 GLU HB2 H 2.190 0.02 2 782 270 84 GLU HB3 H 2.018 0.02 2 783 270 84 GLU HG2 H 2.377 0.02 2 784 270 84 GLU HG3 H 2.285 0.02 2 785 270 84 GLU CA C 58.903 0.2 1 786 270 84 GLU CB C 29.223 0.2 1 787 270 84 GLU CG C 35.957 0.2 1 788 270 84 GLU N N 116.647 0.2 1 789 271 85 LEU H H 7.757 0.02 1 790 271 85 LEU HA H 3.992 0.02 1 791 271 85 LEU HB2 H 1.934 0.02 2 792 271 85 LEU HB3 H 1.111 0.02 2 793 271 85 LEU HG H 0.309 0.02 1 794 271 85 LEU HD1 H 1.766 0.02 2 795 271 85 LEU HD2 H 0.787 0.02 2 796 271 85 LEU CA C 57.872 0.2 1 797 271 85 LEU CB C 42.326 0.2 1 798 271 85 LEU CG C 25.517 0.2 1 799 271 85 LEU CD1 C 26.676 0.2 1 800 271 85 LEU CD2 C 23.841 0.2 1 801 271 85 LEU N N 120.657 0.2 1 802 272 86 LEU H H 8.336 0.02 1 803 272 86 LEU HA H 3.535 0.02 1 804 272 86 LEU HB2 H 1.242 0.02 2 805 272 86 LEU HB3 H -0.030 0.02 2 806 272 86 LEU HG H 1.208 0.02 1 807 272 86 LEU HD1 H 0.100 0.02 2 808 272 86 LEU HD2 H -0.114 0.02 2 809 272 86 LEU CA C 57.356 0.2 1 810 272 86 LEU CB C 40.880 0.2 1 811 272 86 LEU CG C 25.903 0.2 1 812 272 86 LEU CD1 C 21.778 0.2 1 813 272 86 LEU CD2 C 23.841 0.2 1 814 272 86 LEU N N 119.651 0.2 1 815 273 87 GLN H H 7.422 0.02 1 816 273 87 GLN HA H 4.099 0.02 1 817 273 87 GLN HB2 H 1.937 0.02 2 818 273 87 GLN HG2 H 2.254 0.02 2 819 273 87 GLN HG3 H 2.488 0.02 2 820 273 87 GLN HE21 H 6.933 0.02 2 821 273 87 GLN HE22 H 7.260 0.02 2 822 273 87 GLN CA C 58.387 0.2 1 823 273 87 GLN CB C 30.159 0.2 1 824 273 87 GLN CG C 35.264 0.2 1 825 273 87 GLN N N 113.087 0.2 1 826 273 87 GLN NE2 N 111.162 0.2 1 827 274 88 ASN H H 8.388 0.02 1 828 274 88 ASN HA H 4.921 0.02 1 829 274 88 ASN HB2 H 2.851 0.02 2 830 274 88 ASN HD21 H 7.685 0.02 2 831 274 88 ASN HD22 H 6.968 0.02 2 832 274 88 ASN CA C 53.747 0.2 1 833 274 88 ASN CB C 40.625 0.2 1 834 274 88 ASN N N 113.925 0.2 1 835 274 88 ASN ND2 N 114.625 0.2 1 836 275 89 GLY H H 7.698 0.02 1 837 275 89 GLY HA2 H 4.333 0.02 2 838 275 89 GLY HA3 H 3.961 0.02 2 839 275 89 GLY CA C 44.709 0.2 1 840 275 89 GLY N N 109.040 0.2 1 841 276 90 MET H H 8.599 0.02 1 842 276 90 MET HA H 4.434 0.02 1 843 276 90 MET HB2 H 2.603 0.02 2 844 276 90 MET HB3 H 2.505 0.02 2 845 276 90 MET HG2 H 2.022 0.02 2 846 276 90 MET HE H 2.008 0.02 1 847 276 90 MET CA C 56.791 0.2 1 848 276 90 MET CB C 33.637 0.2 1 849 276 90 MET CG C 34.153 0.2 1 850 276 90 MET CE C 17.653 0.2 1 851 276 90 MET N N 115.183 0.2 1 852 277 91 ASN H H 9.033 0.02 1 853 277 91 ASN HA H 4.301 0.02 1 854 277 91 ASN HB2 H 2.909 0.02 2 855 277 91 ASN HB3 H 2.486 0.02 2 856 277 91 ASN HD21 H 7.278 0.02 2 857 277 91 ASN HD22 H 6.783 0.02 2 858 277 91 ASN CA C 53.983 0.2 1 859 277 91 ASN CB C 37.987 0.2 1 860 277 91 ASN N N 118.020 0.2 1 861 277 91 ASN ND2 N 112.614 0.2 1 862 278 92 GLY H H 8.538 0.02 1 863 278 92 GLY HA2 H 4.009 0.02 2 864 278 92 GLY HA3 H 3.582 0.02 2 865 278 92 GLY CA C 45.645 0.2 1 866 278 92 GLY N N 104.906 0.2 1 867 279 93 ARG H H 7.257 0.02 1 868 279 93 ARG HA H 4.237 0.02 1 869 279 93 ARG HB2 H 1.192 0.02 2 870 279 93 ARG HB3 H 1.101 0.02 2 871 279 93 ARG HG2 H 0.986 0.02 2 872 279 93 ARG HD2 H 1.902 0.02 2 873 279 93 ARG HD3 H 1.772 0.02 2 874 279 93 ARG CA C 55.344 0.2 1 875 279 93 ARG CB C 31.491 0.2 1 876 279 93 ARG CG C 26.948 0.2 1 877 279 93 ARG CD C 42.259 0.2 1 878 279 93 ARG N N 120.056 0.2 1 879 280 94 THR H H 7.726 0.02 1 880 280 94 THR HA H 5.028 0.02 1 881 280 94 THR HB H 3.800 0.02 1 882 280 94 THR HG2 H 0.919 0.02 1 883 280 94 THR CA C 59.684 0.2 1 884 280 94 THR CB C 72.787 0.2 1 885 280 94 THR CG2 C 21.778 0.2 1 886 280 94 THR N N 106.223 0.2 1 887 281 95 ILE H H 8.761 0.02 1 888 281 95 ILE HA H 4.301 0.02 1 889 281 95 ILE HB H 1.675 0.02 1 890 281 95 ILE HG12 H 0.708 0.02 1 891 281 95 ILE HG13 H 1.838 0.02 1 892 281 95 ILE HG2 H -0.100 0.02 1 893 281 95 ILE HD1 H 0.064 0.02 1 894 281 95 ILE CA C 62.066 0.2 1 895 281 95 ILE CB C 40.539 0.2 1 896 281 95 ILE CG1 C 29.086 0.2 1 897 281 95 ILE CG2 C 18.137 0.2 1 898 281 95 ILE CD1 C 14.302 0.2 1 899 281 95 ILE N N 121.214 0.2 1 900 282 96 LEU H H 9.905 0.02 1 901 282 96 LEU HA H 3.850 0.02 1 902 282 96 LEU HB2 H 1.858 0.02 2 903 282 96 LEU HB3 H 1.644 0.02 2 904 282 96 LEU HG H 1.323 0.02 1 905 282 96 LEU HD1 H 0.299 0.02 2 906 282 96 LEU HD2 H 0.710 0.02 2 907 282 96 LEU CA C 55.344 0.2 1 908 282 96 LEU CB C 40.539 0.2 1 909 282 96 LEU CG C 27.070 0.2 1 910 282 96 LEU CD1 C 24.759 0.2 1 911 282 96 LEU CD2 C 23.481 0.2 1 912 282 96 LEU N N 128.347 0.2 1 913 283 97 GLY H H 8.937 0.02 1 914 283 97 GLY HA2 H 4.231 0.02 2 915 283 97 GLY HA3 H 3.600 0.02 2 916 283 97 GLY CA C 45.645 0.2 1 917 283 97 GLY N N 103.322 0.2 1 918 284 98 SER H H 8.612 0.02 1 919 284 98 SER HA H 4.950 0.02 1 920 284 98 SER HB2 H 4.590 0.02 2 921 284 98 SER HB3 H 4.156 0.02 2 922 284 98 SER CA C 56.961 0.2 1 923 284 98 SER CB C 65.044 0.2 1 924 284 98 SER N N 116.619 0.2 1 925 285 99 THR H H 8.601 0.02 1 926 285 99 THR HA H 4.598 0.02 1 927 285 99 THR HB H 4.517 0.02 1 928 285 99 THR HG2 H 1.172 0.02 1 929 285 99 THR CA C 61.739 0.2 1 930 285 99 THR CB C 69.214 0.2 1 931 285 99 THR CG2 C 22.293 0.2 1 932 285 99 THR N N 114.513 0.2 1 933 286 100 ILE H H 7.931 0.02 1 934 286 100 ILE HA H 4.496 0.02 1 935 286 100 ILE HB H 1.688 0.02 1 936 286 100 ILE HG12 H 1.027 0.02 1 937 286 100 ILE HG13 H 0.877 0.02 1 938 286 100 ILE HG2 H 0.765 0.02 1 939 286 100 ILE HD1 H 0.666 0.02 1 940 286 100 ILE CA C 59.173 0.2 1 941 286 100 ILE CB C 41.887 0.2 1 942 286 100 ILE CG1 C 26.044 0.2 1 943 286 100 ILE CG2 C 18.003 0.2 1 944 286 100 ILE CD1 C 13.588 0.2 1 945 286 100 ILE N N 117.511 0.2 1 946 287 101 LEU H H 8.025 0.02 1 947 287 101 LEU HA H 4.157 0.02 1 948 287 101 LEU HB2 H 1.759 0.02 2 949 287 101 LEU HB3 H 1.114 0.02 2 950 287 101 LEU HG H 1.729 0.02 1 951 287 101 LEU HD1 H 0.832 0.02 2 952 287 101 LEU HD2 H 0.772 0.02 2 953 287 101 LEU CA C 54.520 0.2 1 954 287 101 LEU CB C 40.083 0.2 1 955 287 101 LEU CG C 26.934 0.2 1 956 287 101 LEU CD1 C 24.872 0.2 1 957 287 101 LEU CD2 C 26.110 0.2 1 958 287 101 LEU N N 121.101 0.2 1 959 288 102 GLU HA H 3.720 0.02 1 960 288 102 GLU HB2 H -0.224 0.02 2 961 288 102 GLU HB3 H 0.735 0.02 2 962 288 102 GLU HG2 H 1.686 0.02 2 963 288 102 GLU CA C 55.770 0.2 1 964 288 102 GLU CB C 29.904 0.2 1 965 288 102 GLU CG C 35.233 0.2 1 966 289 103 ASP H H 8.014 0.02 1 967 289 103 ASP HA H 4.513 0.02 1 968 289 103 ASP HB2 H 3.012 0.02 2 969 289 103 ASP HB3 H 1.931 0.02 2 970 289 103 ASP CA C 52.281 0.2 1 971 289 103 ASP CB C 42.922 0.2 1 972 289 103 ASP N N 121.287 0.2 1 973 290 104 GLU H H 7.432 0.02 1 974 290 104 GLU HA H 3.904 0.02 1 975 290 104 GLU HB2 H 1.517 0.02 2 976 290 104 GLU HB3 H 1.203 0.02 2 977 290 104 GLU HG2 H 1.542 0.02 2 978 290 104 GLU CA C 57.614 0.2 1 979 290 104 GLU CB C 30.499 0.2 1 980 290 104 GLU CG C 35.700 0.2 1 981 290 104 GLU N N 118.245 0.2 1 982 291 105 PHE H H 8.835 0.02 1 983 291 105 PHE HA H 4.838 0.02 1 984 291 105 PHE HB2 H 2.976 0.02 2 985 291 105 PHE HB3 H 2.916 0.02 2 986 291 105 PHE HD2 H 7.200 0.02 3 987 291 105 PHE HE2 H 6.264 0.02 3 988 291 105 PHE CA C 56.536 0.2 1 989 291 105 PHE CB C 39.774 0.2 1 990 291 105 PHE N N 120.606 0.2 1 991 292 106 THR H H 8.757 0.02 1 992 292 106 THR HA H 4.670 0.02 1 993 292 106 THR HB H 4.637 0.02 1 994 292 106 THR HG2 H 1.401 0.02 1 995 292 106 THR CA C 59.344 0.2 1 996 292 106 THR CB C 69.299 0.2 1 997 292 106 THR CG2 C 21.778 0.2 1 998 292 106 THR N N 111.349 0.2 1 999 293 107 PRO HA H 3.988 0.02 1 1000 293 107 PRO HB2 H 2.009 0.02 2 1001 293 107 PRO HB3 H 1.485 0.02 2 1002 293 107 PRO HG2 H 1.790 0.02 2 1003 293 107 PRO HG3 H 1.859 0.02 2 1004 293 107 PRO HD2 H 3.793 0.02 2 1005 293 107 PRO CA C 65.606 0.2 1 1006 293 107 PRO CB C 31.321 0.2 1 1007 293 107 PRO CG C 28.380 0.2 1 1008 293 107 PRO CD C 49.364 0.2 1 1009 294 108 PHE H H 7.310 0.02 1 1010 294 108 PHE HA H 4.201 0.02 1 1011 294 108 PHE HB2 H 3.121 0.02 2 1012 294 108 PHE HB3 H 2.947 0.02 2 1013 294 108 PHE HD1 H 7.209 0.02 3 1014 294 108 PHE CA C 59.676 0.2 1 1015 294 108 PHE CB C 38.582 0.2 1 1016 294 108 PHE N N 114.627 0.2 1 1017 295 109 ASP H H 7.837 0.02 1 1018 295 109 ASP HA H 4.404 0.02 1 1019 295 109 ASP HB2 H 3.077 0.02 2 1020 295 109 ASP HB3 H 2.734 0.02 2 1021 295 109 ASP CA C 57.098 0.2 1 1022 295 109 ASP CB C 41.475 0.2 1 1023 295 109 ASP N N 120.210 0.2 1 1024 296 110 VAL H H 7.945 0.02 1 1025 296 110 VAL HA H 3.602 0.02 1 1026 296 110 VAL HB H 2.037 0.02 1 1027 296 110 VAL HG2 H 0.922 0.02 2 1028 296 110 VAL CA C 66.491 0.2 1 1029 296 110 VAL CB C 31.605 0.2 1 1030 296 110 VAL CG2 C 21.778 0.2 1 1031 296 110 VAL N N 119.070 0.2 1 1032 297 111 VAL H H 8.109 0.02 1 1033 297 111 VAL HA H 3.601 0.02 1 1034 297 111 VAL HB H 2.010 0.02 1 1035 297 111 VAL HG1 H 0.910 0.02 2 1036 297 111 VAL HG2 H 0.912 0.02 2 1037 297 111 VAL CA C 66.379 0.2 1 1038 297 111 VAL CB C 31.605 0.2 1 1039 297 111 VAL CG1 C 22.551 0.2 1 1040 297 111 VAL CG2 C 21.778 0.2 1 1041 297 111 VAL N N 119.540 0.2 1 1042 298 112 ARG H H 7.710 0.02 1 1043 298 112 ARG HA H 4.010 0.02 1 1044 298 112 ARG HB2 H 1.784 0.02 2 1045 298 112 ARG HB3 H 1.803 0.02 2 1046 298 112 ARG HG2 H 1.568 0.02 2 1047 298 112 ARG HG3 H 1.490 0.02 2 1048 298 112 ARG HD2 H 3.084 0.02 2 1049 298 112 ARG CA C 58.634 0.2 1 1050 298 112 ARG CB C 30.028 0.2 1 1051 298 112 ARG CG C 27.450 0.2 1 1052 298 112 ARG CD C 43.454 0.2 1 1053 298 112 ARG N N 119.680 0.2 1 1054 299 113 GLN H H 8.033 0.02 1 1055 299 113 GLN HA H 4.158 0.02 1 1056 299 113 GLN HB2 H 2.077 0.02 2 1057 299 113 GLN HG2 H 2.418 0.02 2 1058 299 113 GLN HG3 H 2.311 0.02 2 1059 299 113 GLN CA C 57.557 0.2 1 1060 299 113 GLN CB C 29.308 0.2 1 1061 299 113 GLN CG C 33.970 0.2 1 1062 299 113 GLN N N 117.786 0.2 1 1063 300 114 CYS H H 8.071 0.02 1 1064 300 114 CYS HA H 4.470 0.02 1 1065 300 114 CYS HB2 H 2.935 0.02 2 1066 300 114 CYS HB3 H 2.816 0.02 2 1067 300 114 CYS CA C 59.934 0.2 1 1068 300 114 CYS CB C 28.293 0.2 1 1069 300 114 CYS N N 115.786 0.2 1 1070 301 115 SER H H 7.883 0.02 1 1071 301 115 SER HA H 4.407 0.02 1 1072 301 115 SER HB2 H 3.899 0.02 2 1073 301 115 SER CA C 59.485 0.2 1 1074 301 115 SER CB C 63.286 0.2 1 1075 301 115 SER N N 116.258 0.2 1 1076 302 116 GLY H H 8.355 0.02 1 1077 302 116 GLY HA2 H 3.920 0.02 2 1078 302 116 GLY CA C 45.239 0.2 1 1079 302 116 GLY N N 110.709 0.2 1 1080 303 117 VAL H H 7.710 0.02 1 1081 303 117 VAL HA H 4.057 0.02 1 1082 303 117 VAL HB H 1.927 0.02 1 1083 303 117 VAL HG1 H 0.733 0.02 2 1084 303 117 VAL HG2 H 0.800 0.02 2 1085 303 117 VAL CA C 62.236 0.2 1 1086 303 117 VAL CB C 32.626 0.2 1 1087 303 117 VAL CG1 C 21.262 0.2 1 1088 303 117 VAL CG2 C 20.489 0.2 1 1089 303 117 VAL N N 119.189 0.2 1 1090 304 118 THR H H 8.109 0.02 1 1091 304 118 THR HA H 4.279 0.02 1 1092 304 118 THR HB H 4.040 0.02 1 1093 304 118 THR HG2 H 1.069 0.02 1 1094 304 118 THR CA C 61.556 0.2 1 1095 304 118 THR CB C 69.894 0.2 1 1096 304 118 THR CG2 C 21.520 0.2 1 1097 304 118 THR N N 118.009 0.2 1 1098 305 119 PHE H H 8.298 0.02 1 1099 305 119 PHE HA H 4.605 0.02 1 1100 305 119 PHE HB2 H 3.123 0.02 2 1101 305 119 PHE HB3 H 2.919 0.02 2 1102 305 119 PHE HD1 H 7.210 0.02 3 1103 305 119 PHE HE1 H 5.720 0.02 3 1104 305 119 PHE CA C 57.727 0.2 1 1105 305 119 PHE CB C 39.859 0.2 1 1106 305 119 PHE N N 123.287 0.2 1 1107 306 120 GLN H H 7.856 0.02 1 1108 306 120 GLN HA H 4.081 0.02 1 1109 306 120 GLN HB2 H 1.843 0.02 2 1110 306 120 GLN HB3 H 2.020 0.02 2 1111 306 120 GLN HG2 H 2.188 0.02 2 1112 306 120 GLN HE21 H 6.768 0.02 2 1113 306 120 GLN HE22 H 7.436 0.02 2 1114 306 120 GLN CA C 57.387 0.2 1 1115 306 120 GLN CB C 30.499 0.2 1 1116 306 120 GLN CG C 34.153 0.2 1 1117 306 120 GLN N N 126.524 0.2 1 1118 306 120 GLN NE2 N 111.944 0.2 1 stop_ save_