data_17251 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; the N-terminal domain of SARS-CoV main protease ; _BMRB_accession_number 17251 _BMRB_flat_file_name bmr17251.str _Entry_type original _Submission_date 2010-10-12 _Accession_date 2010-10-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The N-terminal domain represents the residues 1-199 in the sequence of SARS-CoV main protease' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Shengnan . . 2 Zhong Nan . . 3 Ren Xiaobai . . 4 Jin Changwen . . 5 Xia Bin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1013 "13C chemical shifts" 762 "15N chemical shifts" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignments of SARS-CoV main protease N-terminal domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21181312 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Shengnan . . 2 Zhong Nan . . 3 Ren Xiaobai . . 4 Jin Changwen . . 5 Xia Bin . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 143 _Page_last 145 _Year 2011 _Details . loop_ _Keyword 'main protease' NMR 'N-terminal domain' SARS-CoV stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SARS-CoV main protease N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SARS-CoV main protease N-terminal domain' $main_protease_N-terminal_domain 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_main_protease_N-terminal_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common main_protease_N-terminal_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 199 _Mol_residue_sequence ; SGFRKMAFPSGKVEGCMVQV TCGTTTLNGLWLDDTVYCPR HVICTAEDMLNPNYEDLLIR KSNHSFLVQAGNVQLRVIGH SMQNCLLRLKVDTSNPKTPK YKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNHTIKGSF LNGSCGSVGFNIDYDCVSFC YMHHMELPTGVHAGTDLEGK FYGPFVDRQTAQAAGTDTT ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 PHE 4 ARG 5 LYS 6 MET 7 ALA 8 PHE 9 PRO 10 SER 11 GLY 12 LYS 13 VAL 14 GLU 15 GLY 16 CYS 17 MET 18 VAL 19 GLN 20 VAL 21 THR 22 CYS 23 GLY 24 THR 25 THR 26 THR 27 LEU 28 ASN 29 GLY 30 LEU 31 TRP 32 LEU 33 ASP 34 ASP 35 THR 36 VAL 37 TYR 38 CYS 39 PRO 40 ARG 41 HIS 42 VAL 43 ILE 44 CYS 45 THR 46 ALA 47 GLU 48 ASP 49 MET 50 LEU 51 ASN 52 PRO 53 ASN 54 TYR 55 GLU 56 ASP 57 LEU 58 LEU 59 ILE 60 ARG 61 LYS 62 SER 63 ASN 64 HIS 65 SER 66 PHE 67 LEU 68 VAL 69 GLN 70 ALA 71 GLY 72 ASN 73 VAL 74 GLN 75 LEU 76 ARG 77 VAL 78 ILE 79 GLY 80 HIS 81 SER 82 MET 83 GLN 84 ASN 85 CYS 86 LEU 87 LEU 88 ARG 89 LEU 90 LYS 91 VAL 92 ASP 93 THR 94 SER 95 ASN 96 PRO 97 LYS 98 THR 99 PRO 100 LYS 101 TYR 102 LYS 103 PHE 104 VAL 105 ARG 106 ILE 107 GLN 108 PRO 109 GLY 110 GLN 111 THR 112 PHE 113 SER 114 VAL 115 LEU 116 ALA 117 CYS 118 TYR 119 ASN 120 GLY 121 SER 122 PRO 123 SER 124 GLY 125 VAL 126 TYR 127 GLN 128 CYS 129 ALA 130 MET 131 ARG 132 PRO 133 ASN 134 HIS 135 THR 136 ILE 137 LYS 138 GLY 139 SER 140 PHE 141 LEU 142 ASN 143 GLY 144 SER 145 CYS 146 GLY 147 SER 148 VAL 149 GLY 150 PHE 151 ASN 152 ILE 153 ASP 154 TYR 155 ASP 156 CYS 157 VAL 158 SER 159 PHE 160 CYS 161 TYR 162 MET 163 HIS 164 HIS 165 MET 166 GLU 167 LEU 168 PRO 169 THR 170 GLY 171 VAL 172 HIS 173 ALA 174 GLY 175 THR 176 ASP 177 LEU 178 GLU 179 GLY 180 LYS 181 PHE 182 TYR 183 GLY 184 PRO 185 PHE 186 VAL 187 ASP 188 ARG 189 GLN 190 THR 191 ALA 192 GLN 193 ALA 194 ALA 195 GLY 196 THR 197 ASP 198 THR 199 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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" 100.00 308 100.00 100.00 2.28e-146 PDB 1UJ1 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro)" 100.00 306 100.00 100.00 3.18e-146 PDB 1UK2 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) At Ph8.0" 100.00 306 100.00 100.00 3.18e-146 PDB 1UK3 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) At Ph7.6" 100.00 306 100.00 100.00 3.18e-146 PDB 1UK4 "Crystal Structure Of Sars Coronavirus Main Proteinase (3clpro) Complexed With An Inhibitor" 100.00 306 100.00 100.00 3.18e-146 PDB 1WOF "Crystal Structure Of Sars-Cov Mpro In Complex With An Inhibitor N1" 100.00 311 100.00 100.00 3.71e-146 PDB 1Z1I "Crystal Structure Of Native Sars Clpro" 100.00 306 100.00 100.00 3.18e-146 PDB 1Z1J "Crystal Structure Of Sars 3clpro C145a Mutant" 100.00 306 99.50 99.50 2.95e-145 PDB 2A5A "Crystal Structure Of Unbound Sars Coronavirus Main Peptidase In The Space Group C2" 100.00 306 100.00 100.00 3.18e-146 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 3.18e-146 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 2.56e-146 PDB 2ALV "X-Ray Structural Analysis Of Sars Coronavirus 3cl Proteinase In Complex With Designed Anti-Viral Inhibitors" 100.00 306 100.00 100.00 2.08e-146 PDB 2AMD "Crystal Structure Of Sars_cov Mpro In Complex With An Inhibitor N9" 100.00 311 100.00 100.00 3.71e-146 PDB 2AMQ "Crystal Structure Of Sars_cov Mpro In Complex With An Inhibitor N3" 100.00 311 100.00 100.00 3.71e-146 PDB 2BX3 "Crystal Structure Of Sars Coronavirus Main Proteinase (P43212)" 100.00 306 100.00 100.00 3.18e-146 PDB 2BX4 "Crystal Structure Of Sars Coronavirus Main Proteinase (P21212)" 100.00 306 100.00 100.00 3.18e-146 PDB 2C3S "Structure Of Sars Cov Main Proteinase At 1.9 A (Ph6.5)" 100.00 306 100.00 100.00 3.18e-146 PDB 2D2D "Crystal Structure Of Sars-Cov Mpro In Complex With An Inhibitor I2" 100.00 311 100.00 100.00 3.71e-146 PDB 2DUC "Crystal Structure Of Sars Coronavirus Main Proteinase(3clpro)" 100.00 306 100.00 100.00 3.18e-146 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 3.18e-146 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 2.56e-146 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 2.56e-146 PDB 2GX4 "Crystal Structure Of Sars Coronavirus 3cl Protease Inhibitor Complex" 100.00 306 100.00 100.00 3.18e-146 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 3.18e-146 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 3.18e-146 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 3.18e-146 PDB 2H2Z "Crystal Structure Of Sars-Cov Main Protease With Authentic N And C-Termini" 100.00 306 100.00 100.00 3.18e-146 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 3.18e-146 PDB 2OP9 "Substrate Specificity Profiling And Identification Of A New Class Of Inhibitor For The Major Protease Of The Sars Coronavirus" 100.00 302 100.00 100.00 2.37e-146 PDB 2PWX "Crystal Structure Of G11a Mutant Of Sars-Cov 3c-Like Protease" 100.00 308 99.50 99.50 1.43e-145 PDB 2Q6G "Crystal Structure Of Sars-cov Main Protease H41a Mutant In Complex With An N-terminal Substrate" 100.00 306 99.50 99.50 4.78e-145 PDB 2QC2 "Crystal Structure Of Severe Acute Respiratory Syndrome (Sars) 3c-Like Protease Asn214ala Mutant" 100.00 308 100.00 100.00 2.57e-146 PDB 2QCY "Crystal Structure Of A Monomeric Form Of Severe Acute Respiratory Syndrome (Sars) 3c-Like Protease Mutant" 100.00 306 100.00 100.00 2.92e-146 PDB 2QIQ "Structure-Based Design And Synthesis And Biological Evaluation Of Peptidomimetic Sars-3clpro Inhibitors" 100.00 301 99.50 100.00 6.76e-146 PDB 2V6N "Crystal Structures Of The Sars-Coronavirus Main Proteinase Inactivated By Benzotriazole Compounds" 100.00 306 100.00 100.00 3.18e-146 PDB 2VJ1 "A Structural View Of The Inactivation Of The Sars- Coronavirus Main Proteinase By Benzotriazole Esters" 99.50 309 100.00 100.00 3.14e-145 PDB 2YY4 "Crystal Structure Of Ms8104" 100.00 316 99.50 99.50 2.59e-145 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 3.18e-146 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 3.18e-146 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 3.18e-146 PDB 2Z94 "Complex Structure Of Sars-cov 3c-like Protease With Tdt" 100.00 306 100.00 100.00 3.18e-146 PDB 2Z9G "Complex Structure Of Sars-Cov 3c-Like Protease With Pma" 100.00 306 100.00 100.00 3.18e-146 PDB 2Z9J "Complex Structure Of Sars-Cov 3c-Like Protease With Epdtc" 100.00 306 100.00 100.00 3.18e-146 PDB 2Z9K "Complex Structure Of Sars-Cov 3c-Like Protease With Jmf1600" 100.00 306 100.00 100.00 3.18e-146 PDB 2Z9L "Complex Structure Of Sars-Cov 3c-Like Protease With Jmf1586" 100.00 306 100.00 100.00 3.18e-146 PDB 2ZU4 "Complex Structure Of Sars-Cov 3cl Protease With Tg-0204998" 100.00 306 100.00 100.00 3.18e-146 PDB 2ZU5 "Complex Structure Of Sars-Cov 3cl Protease With Tg-0205486" 100.00 306 100.00 100.00 3.18e-146 PDB 3ATW "Structure-based Design, Synthesis, Evaluation Of Peptide-mimetic Sars 3cl Protease Inhibitors" 100.00 306 99.50 99.50 4.78e-145 PDB 3AVZ "Structure Of Sars 3cl Protease With Peptidic Aldehyde Inhibitor Containing Cyclohexyl Side Chain" 100.00 306 99.50 99.50 4.78e-145 PDB 3AW0 "Structure Of Sars 3cl Protease With Peptidic Aldehyde Inhibitor" 100.00 306 99.50 99.50 4.78e-145 PDB 3AW1 "Structure Of Sars 3cl Protease Auto-Proteolysis Resistant Mutant In The Absent Of Inhibitor" 100.00 306 99.50 99.50 4.78e-145 PDB 3D62 "Development Of Broad-Spectrum Halomethyl Ketone Inhibitors Against Coronavirus Main Protease 3clpro" 98.99 299 100.00 100.00 5.99e-145 PDB 3E91 "Crystal Structure Of Sars-Cov Mpro Mutant In P21 At Ph6.9" 100.00 306 100.00 100.00 2.45e-146 PDB 3EA7 "Crystal Structure Of Sars-Cov Main Protease Triple Mutant StiA IN SPACE GROUP P21" 100.00 306 100.00 100.00 2.45e-146 PDB 3EA8 "Crystal Structure Of Sars-Cov Main Protease Triple Mutant StiA IN SPACE GROUP C2" 100.00 306 100.00 100.00 2.45e-146 PDB 3EA9 "Crystal Structure Of Sars-Cov Main Protease Quadruple Mutant StifA WITH ONE MOLECULE IN ONE ASYMMETRIC UNIT" 100.00 306 100.00 100.00 1.69e-146 PDB 3EAJ "Crystal Structure Of Sars-Cov Main Protease Quadruple Mutant StifA WITH TWO MOLECULES IN ONE ASYMMETRIC UNIT" 100.00 306 100.00 100.00 1.69e-146 PDB 3F9E "Crystal Structure Of The S139a Mutant Of Sars-Coronovirus 3c-Like Protease" 100.00 308 99.50 100.00 6.71e-146 PDB 3F9F "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 6.0" 100.00 308 99.50 99.50 4.54e-145 PDB 3F9G "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 6.5" 100.00 303 99.50 99.50 3.35e-145 PDB 3F9H "Crystal Structure Of The F140a Mutant Of Sars-Coronovirus 3c-Like Protease At Ph 7.6" 100.00 308 99.50 99.50 4.54e-145 PDB 3FZD "Mutation Of Asn28 Disrupts The Enzymatic Activity And Dimeri Sars 3clpro" 100.00 301 99.50 99.50 2.32e-145 PDB 3IWM "The Octameric Sars-Cov Main Protease" 100.00 306 100.00 100.00 3.18e-146 PDB 3M3S "Crystal Structure Of Sars-Cov Main Protease Asn214ala Mutant With Authorize N-Terminus" 100.00 306 100.00 100.00 2.50e-146 PDB 3M3T "Sars-Cov Main Protease Monomeric Arg298ala Mutant With N-Terminal Additional Residues (Gly-Ser)" 100.00 308 100.00 100.00 2.99e-146 PDB 3M3V "Sars-Cov Main Protease Triple Mutant StiA WITH TWO N-Terminal Additional Residue (Gly-Ser)" 100.00 308 100.00 100.00 2.54e-146 PDB 3SN8 "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Cm- Ff-H (Soaking)" 100.00 306 100.00 100.00 3.18e-146 PDB 3SNA "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Nsfsq-H (Soaking)" 100.00 301 100.00 100.00 3.01e-146 PDB 3SNB "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Dsfdq-H (Soaking)" 100.00 306 100.00 100.00 3.18e-146 PDB 3SNC "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Nstsq-H (Soaking)" 100.00 306 100.00 100.00 3.18e-146 PDB 3SND "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Estlq-H (Cocrystallization)" 100.00 306 100.00 100.00 3.18e-146 PDB 3SNE "Crystal Structure Of Sars Coronavirus Main Protease Complexed With Ac- Estlq-H (Soaking)" 100.00 306 100.00 100.00 3.18e-146 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 3.18e-146 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 3.18e-146 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 3.18e-146 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 3.18e-146 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 3.18e-146 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 3.18e-146 PDB 3VB3 "Crystal Structure Of Sars-Cov 3c-Like Protease In Apo Form" 100.00 306 100.00 100.00 3.18e-146 PDB 3VB4 "Crystal Structure Of Sars-Cov 3c-Like Protease With B4z" 100.00 306 100.00 100.00 3.18e-146 PDB 3VB5 "Crystal Structure Of Sars-Cov 3c-Like Protease With C4z" 100.00 306 100.00 100.00 3.18e-146 PDB 3VB6 "Crystal Structure Of Sars-Cov 3c-Like Protease With C6z" 100.00 306 100.00 100.00 3.18e-146 PDB 3VB7 "Crystal Structure Of Sars-Cov 3c-Like Protease With M4z" 100.00 306 100.00 100.00 3.18e-146 PDB 4HI3 "Crystal Structure Of Dimeric R298a Mutant Of Sars Coronavirus Main Protease" 100.00 315 100.00 100.00 6.31e-146 PDB 4MDS "Discovery Of N-(benzo[1,2,3]triazol-1-yl)-n-(benzyl)acetamido)phenyl) Carboxamides As Severe Acute Respiratory Syndrome Coronav" 100.00 303 100.00 100.00 2.49e-146 PDB 4TWW "Structure Of Sars-3cl Protease Complex With A Bromobenzoyl (s,r)-n- Decalin Type Inhibitor" 100.00 306 99.50 99.50 4.78e-145 PDB 4TWY "Structure Of Sars-3cl Protease Complex With A Phenylbenzoyl (s,r)-n- Decalin Type Inhibitor" 100.00 306 99.50 99.50 4.78e-145 PDB 4WY3 "Structure Of Sars-3cl Protease Complex With A Phenylbenzoyl (r,s)-n- Decalin Type Inhibitor" 100.00 306 99.50 99.50 4.78e-145 DBJ BAC81346 "polyprotein 1ab [SARS coronavirus TWH]" 100.00 7073 100.00 100.00 1.28e-133 DBJ BAC81347 "polyprotein 1a [SARS coronavirus TWH]" 100.00 4382 100.00 100.00 2.86e-134 DBJ BAC81360 "polyprotein 1ab [SARS coronavirus TWJ]" 100.00 7073 100.00 100.00 1.28e-133 DBJ BAC81361 "polyprotein 1a [SARS coronavirus TWJ]" 100.00 4382 100.00 100.00 2.86e-134 DBJ BAC81374 "polyprotein 1ab [SARS coronavirus TWK]" 100.00 7073 100.00 100.00 1.28e-133 GB AAP13439 "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" 100.00 4382 100.00 100.00 2.86e-134 GB AAP13442 "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" 100.00 7073 100.00 100.00 1.28e-133 GB AAP13566 "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" 100.00 7073 100.00 100.00 1.28e-133 GB AAP13575 "orf1a polyprotein [SARS coronavirus CUHK-W1]" 100.00 4382 100.00 100.00 2.86e-134 GB AAP30028 "orf1ab [SARS coronavirus BJ01]" 100.00 7073 100.00 100.00 1.28e-133 REF NP_828849 "orf1ab polyprotein (pp1ab) [SARS coronavirus]" 100.00 7073 100.00 100.00 1.28e-133 REF NP_828850 "orf1a polyprotein (pp1a) [SARS coronavirus]" 100.00 4382 100.00 100.00 2.86e-134 REF NP_828863 "nsp5-pp1a/pp1ab (3CL-PRO) [SARS coronavirus]" 100.00 306 100.00 100.00 3.18e-146 SP P0C6F5 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4388 99.50 100.00 1.06e-133 SP P0C6F8 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4376 98.99 100.00 1.63e-133 SP P0C6T7 "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" 100.00 4380 99.50 99.50 2.50e-133 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 2.86e-134 SP P0C6V9 "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" 100.00 7079 99.50 100.00 6.02e-133 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $main_protease_N-terminal_domain 'SARS coronavirus' 03.019.0.01.014. 227859 virus . Betacoronavirus 'Severe acute respiratory syndrome-related 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 $main_protease_N-terminal_domain 'recombinant technology' . Escherichia coli Rossetta 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 $main_protease_N-terminal_domain 0.7 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' Argine 30 mM 'natural abundance' 'Glutamine acid' 30 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 10 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' 'sodium azide' 0.05 w/v 'natural abundance' DSS 0.02 w/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details Cryoprobe 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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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' 170 . mM pH 7.0 . pH pressure 1 . atm temperature 308 . 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 CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HCCH-COSY' 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 'SARS-CoV main protease N-terminal domain' _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 6 6 MET HA H 4.416 0.03 1 2 6 6 MET HB2 H 1.947 0.03 2 3 6 6 MET HE H 2.045 0.03 1 4 6 6 MET HG2 H 2.505 0.03 2 5 6 6 MET C C 176.827 0.4 1 6 6 6 MET CA C 55.500 0.4 1 7 6 6 MET CB C 33.380 0.4 1 8 6 6 MET CE C 17.190 0.4 1 9 6 6 MET CG C 31.857 0.4 1 10 7 7 ALA H H 8.116 0.03 1 11 7 7 ALA HA H 4.231 0.03 1 12 7 7 ALA HB H 1.241 0.03 1 13 7 7 ALA CA C 52.412 0.4 1 14 7 7 ALA CB C 19.453 0.4 1 15 7 7 ALA N N 120.732 0.4 1 16 8 8 PHE HA H 4.850 0.03 1 17 8 8 PHE HB2 H 2.895 0.03 2 18 8 8 PHE HB3 H 3.134 0.03 2 19 8 8 PHE CA C 55.664 0.4 1 20 8 8 PHE CB C 39.550 0.4 1 21 9 9 PRO HA H 4.507 0.03 1 22 9 9 PRO HB2 H 1.983 0.03 2 23 9 9 PRO HB3 H 2.230 0.03 2 24 9 9 PRO HD2 H 3.425 0.03 2 25 9 9 PRO HD3 H 3.742 0.03 2 26 9 9 PRO HG2 H 1.967 0.03 2 27 9 9 PRO C C 176.854 0.4 1 28 9 9 PRO CA C 63.596 0.4 1 29 9 9 PRO CB C 31.550 0.4 1 30 9 9 PRO CD C 50.683 0.4 1 31 9 9 PRO CG C 27.487 0.4 1 32 10 10 SER H H 8.390 0.03 1 33 10 10 SER HA H 4.325 0.03 1 34 10 10 SER HB2 H 3.873 0.03 2 35 10 10 SER HB3 H 3.989 0.03 2 36 10 10 SER CA C 59.532 0.4 1 37 10 10 SER CB C 63.700 0.4 1 38 10 10 SER N N 115.869 0.4 1 39 12 12 LYS HA H 4.130 0.03 1 40 12 12 LYS HB2 H 1.661 0.03 2 41 12 12 LYS HD2 H 1.580 0.03 2 42 12 12 LYS HE2 H 2.921 0.03 2 43 12 12 LYS HG2 H 1.488 0.03 2 44 12 12 LYS HG3 H 1.387 0.03 2 45 12 12 LYS C C 178.196 0.4 1 46 12 12 LYS CA C 58.182 0.4 1 47 12 12 LYS CB C 32.900 0.4 1 48 12 12 LYS CD C 29.265 0.4 1 49 12 12 LYS CE C 42.154 0.4 1 50 12 12 LYS CG C 25.294 0.4 1 51 13 13 VAL H H 7.861 0.03 1 52 13 13 VAL HA H 3.687 0.03 1 53 13 13 VAL HB H 1.611 0.03 1 54 13 13 VAL HG1 H -0.010 0.03 2 55 13 13 VAL HG2 H 0.764 0.03 2 56 13 13 VAL C C 177.942 0.4 1 57 13 13 VAL CA C 65.500 0.4 1 58 13 13 VAL CB C 31.748 0.4 1 59 13 13 VAL CG1 C 22.074 0.4 1 60 13 13 VAL CG2 C 22.074 0.4 1 61 13 13 VAL N N 118.578 0.4 1 62 14 14 GLU H H 9.352 0.03 1 63 14 14 GLU HA H 3.724 0.03 1 64 14 14 GLU HB2 H 2.039 0.03 2 65 14 14 GLU HG2 H 2.288 0.03 2 66 14 14 GLU HG3 H 2.416 0.03 2 67 14 14 GLU C C 179.055 0.4 1 68 14 14 GLU CA C 61.200 0.4 1 69 14 14 GLU CB C 29.206 0.4 1 70 14 14 GLU CG C 37.169 0.4 1 71 14 14 GLU N N 123.075 0.4 1 72 15 15 GLY H H 7.793 0.03 1 73 15 15 GLY HA2 H 4.288 0.03 2 74 15 15 GLY HA3 H 3.877 0.03 2 75 15 15 GLY C C 174.601 0.4 1 76 15 15 GLY CA C 46.194 0.4 1 77 15 15 GLY N N 104.718 0.4 1 78 16 16 CYS H H 8.083 0.03 1 79 16 16 CYS HA H 4.511 0.03 1 80 16 16 CYS HB2 H 3.223 0.03 2 81 16 16 CYS HB3 H 2.997 0.03 2 82 16 16 CYS C C 173.705 0.4 1 83 16 16 CYS CA C 58.334 0.4 1 84 16 16 CYS CB C 29.091 0.4 1 85 16 16 CYS N N 116.553 0.4 1 86 17 17 MET H H 7.298 0.03 1 87 17 17 MET HA H 5.590 0.03 1 88 17 17 MET HB2 H 2.213 0.03 2 89 17 17 MET HE H 2.170 0.03 1 90 17 17 MET HG2 H 2.923 0.03 2 91 17 17 MET HG3 H 2.689 0.03 2 92 17 17 MET C C 177.100 0.4 1 93 17 17 MET CA C 53.952 0.4 1 94 17 17 MET CB C 30.461 0.4 1 95 17 17 MET CE C 15.222 0.4 1 96 17 17 MET CG C 30.720 0.4 1 97 17 17 MET N N 118.460 0.4 1 98 18 18 VAL H H 8.757 0.03 1 99 18 18 VAL HA H 5.025 0.03 1 100 18 18 VAL HB H 2.064 0.03 1 101 18 18 VAL HG1 H 0.862 0.03 2 102 18 18 VAL HG2 H 0.410 0.03 2 103 18 18 VAL C C 174.584 0.4 1 104 18 18 VAL CA C 59.020 0.4 1 105 18 18 VAL CB C 35.360 0.4 1 106 18 18 VAL CG1 C 23.951 0.4 1 107 18 18 VAL CG2 C 18.900 0.4 1 108 18 18 VAL N N 115.966 0.4 1 109 19 19 GLN H H 8.665 0.03 1 110 19 19 GLN HA H 4.985 0.03 1 111 19 19 GLN HB2 H 1.895 0.03 2 112 19 19 GLN HE21 H 7.308 0.03 2 113 19 19 GLN HE22 H 6.655 0.03 2 114 19 19 GLN HG2 H 2.161 0.03 2 115 19 19 GLN C C 174.779 0.4 1 116 19 19 GLN CA C 55.243 0.4 1 117 19 19 GLN CB C 32.525 0.4 1 118 19 19 GLN CG C 35.111 0.4 1 119 19 19 GLN N N 119.810 0.4 1 120 19 19 GLN NE2 N 111.461 0.4 1 121 20 20 VAL H H 9.067 0.03 1 122 20 20 VAL HA H 4.670 0.03 1 123 20 20 VAL HB H 1.778 0.03 1 124 20 20 VAL HG1 H 0.805 0.03 2 125 20 20 VAL HG2 H 0.573 0.03 2 126 20 20 VAL C C 174.271 0.4 1 127 20 20 VAL CA C 61.735 0.4 1 128 20 20 VAL CB C 34.100 0.4 1 129 20 20 VAL CG1 C 20.909 0.4 1 130 20 20 VAL CG2 C 21.201 0.4 1 131 20 20 VAL N N 125.236 0.4 1 132 21 21 THR H H 9.164 0.03 1 133 21 21 THR HA H 5.501 0.03 1 134 21 21 THR HB H 3.890 0.03 1 135 21 21 THR HG2 H 1.009 0.03 1 136 21 21 THR C C 174.271 0.4 1 137 21 21 THR CA C 61.219 0.4 1 138 21 21 THR CB C 71.309 0.4 1 139 21 21 THR CG2 C 21.059 0.4 1 140 21 21 THR N N 123.894 0.4 1 141 22 22 CYS H H 8.830 0.03 1 142 22 22 CYS HA H 4.640 0.03 1 143 22 22 CYS HB2 H 3.067 0.03 2 144 22 22 CYS HB3 H 2.309 0.03 2 145 22 22 CYS C C 174.600 0.4 1 146 22 22 CYS CA C 58.650 0.4 1 147 22 22 CYS CB C 28.414 0.4 1 148 22 22 CYS N N 128.056 0.4 1 149 23 23 GLY H H 9.257 0.03 1 150 23 23 GLY HA2 H 3.650 0.03 2 151 23 23 GLY HA3 H 4.101 0.03 2 152 23 23 GLY C C 174.934 0.4 1 153 23 23 GLY CA C 47.131 0.4 1 154 23 23 GLY N N 120.479 0.4 1 155 24 24 THR H H 8.727 0.03 1 156 24 24 THR HA H 4.364 0.03 1 157 24 24 THR HB H 4.625 0.03 1 158 24 24 THR HG2 H 1.195 0.03 1 159 24 24 THR C C 174.662 0.4 1 160 24 24 THR CA C 61.634 0.4 1 161 24 24 THR CB C 68.738 0.4 1 162 24 24 THR CG2 C 21.506 0.4 1 163 24 24 THR N N 118.104 0.4 1 164 25 25 THR H H 8.173 0.03 1 165 25 25 THR HA H 4.531 0.03 1 166 25 25 THR HB H 4.508 0.03 1 167 25 25 THR HG2 H 1.348 0.03 1 168 25 25 THR C C 172.161 0.4 1 169 25 25 THR CA C 62.982 0.4 1 170 25 25 THR CB C 69.714 0.4 1 171 25 25 THR CG2 C 23.084 0.4 1 172 25 25 THR N N 122.873 0.4 1 173 26 26 THR H H 8.512 0.03 1 174 26 26 THR HA H 5.465 0.03 1 175 26 26 THR HB H 3.733 0.03 1 176 26 26 THR HG2 H 1.066 0.03 1 177 26 26 THR C C 173.404 0.4 1 178 26 26 THR CA C 61.235 0.4 1 179 26 26 THR CB C 71.242 0.4 1 180 26 26 THR CG2 C 21.374 0.4 1 181 26 26 THR N N 124.000 0.4 1 182 27 27 LEU H H 9.113 0.03 1 183 27 27 LEU HA H 4.890 0.03 1 184 27 27 LEU HB2 H 1.466 0.03 2 185 27 27 LEU HB3 H 2.175 0.03 2 186 27 27 LEU HD1 H 0.770 0.03 2 187 27 27 LEU HD2 H 0.724 0.03 2 188 27 27 LEU HG H 1.578 0.03 1 189 27 27 LEU C C 175.131 0.4 1 190 27 27 LEU CA C 54.000 0.4 1 191 27 27 LEU CB C 42.723 0.4 1 192 27 27 LEU CD1 C 23.828 0.4 1 193 27 27 LEU CD2 C 25.960 0.4 1 194 27 27 LEU CG C 26.648 0.4 1 195 27 27 LEU N N 123.547 0.4 1 196 28 28 ASN H H 7.787 0.03 1 197 28 28 ASN HA H 5.316 0.03 1 198 28 28 ASN HB2 H 2.630 0.03 2 199 28 28 ASN HB3 H 2.519 0.03 2 200 28 28 ASN HD21 H 6.835 0.03 2 201 28 28 ASN HD22 H 6.584 0.03 2 202 28 28 ASN C C 172.729 0.4 1 203 28 28 ASN CA C 53.885 0.4 1 204 28 28 ASN CB C 41.039 0.4 1 205 28 28 ASN N N 116.376 0.4 1 206 28 28 ASN ND2 N 116.877 0.4 1 207 29 29 GLY H H 8.350 0.03 1 208 29 29 GLY HA2 H 4.850 0.03 2 209 29 29 GLY HA3 H 2.992 0.03 2 210 29 29 GLY C C 170.745 0.4 1 211 29 29 GLY CA C 44.070 0.4 1 212 29 29 GLY N N 102.471 0.4 1 213 30 30 LEU H H 8.748 0.03 1 214 30 30 LEU HA H 5.143 0.03 1 215 30 30 LEU HB2 H 1.066 0.03 2 216 30 30 LEU HB3 H 1.794 0.03 2 217 30 30 LEU HD1 H 0.690 0.03 2 218 30 30 LEU HD2 H -0.027 0.03 2 219 30 30 LEU HG H 1.142 0.03 1 220 30 30 LEU C C 178.831 0.4 1 221 30 30 LEU CA C 53.208 0.4 1 222 30 30 LEU CB C 46.603 0.4 1 223 30 30 LEU CD1 C 24.191 0.4 1 224 30 30 LEU CD2 C 25.504 0.4 1 225 30 30 LEU CG C 27.247 0.4 1 226 30 30 LEU N N 122.835 0.4 1 227 31 31 TRP H H 8.950 0.03 1 228 31 31 TRP HA H 5.827 0.03 1 229 31 31 TRP HB2 H 2.584 0.03 2 230 31 31 TRP HB3 H 3.481 0.03 2 231 31 31 TRP HD1 H 6.797 0.03 1 232 31 31 TRP HE1 H 10.111 0.03 1 233 31 31 TRP HE3 H 7.246 0.03 1 234 31 31 TRP HH2 H 7.056 0.03 1 235 31 31 TRP HZ2 H 6.951 0.03 1 236 31 31 TRP HZ3 H 6.935 0.03 1 237 31 31 TRP C C 174.544 0.4 1 238 31 31 TRP CA C 53.714 0.4 1 239 31 31 TRP CB C 31.541 0.4 1 240 31 31 TRP CD1 C 117.538 0.4 1 241 31 31 TRP CE3 C 121.038 0.4 1 242 31 31 TRP CZ2 C 114.256 0.4 1 243 31 31 TRP CZ3 C 114.256 0.4 1 244 31 31 TRP N N 128.130 0.4 1 245 31 31 TRP NE1 N 131.927 0.4 1 246 32 32 LEU H H 8.898 0.03 1 247 32 32 LEU HA H 4.548 0.03 1 248 32 32 LEU HB2 H 0.989 0.03 2 249 32 32 LEU HB3 H 1.720 0.03 2 250 32 32 LEU HD1 H -0.024 0.03 2 251 32 32 LEU HD2 H 0.724 0.03 2 252 32 32 LEU HG H 1.283 0.03 1 253 32 32 LEU C C 176.711 0.4 1 254 32 32 LEU CA C 52.604 0.4 1 255 32 32 LEU CB C 45.106 0.4 1 256 32 32 LEU CD1 C 25.478 0.4 1 257 32 32 LEU CD2 C 24.191 0.4 1 258 32 32 LEU CG C 26.593 0.4 1 259 32 32 LEU N N 127.225 0.4 1 260 33 33 ASP H H 8.953 0.03 1 261 33 33 ASP HA H 4.081 0.03 1 262 33 33 ASP HB2 H 3.104 0.03 2 263 33 33 ASP HB3 H 2.901 0.03 2 264 33 33 ASP C C 175.214 0.4 1 265 33 33 ASP CA C 57.067 0.4 1 266 33 33 ASP CB C 39.486 0.4 1 267 33 33 ASP N N 124.787 0.4 1 268 34 34 ASP H H 8.281 0.03 1 269 34 34 ASP HA H 4.976 0.03 1 270 34 34 ASP HB2 H 3.511 0.03 2 271 34 34 ASP HB3 H 2.330 0.03 2 272 34 34 ASP C C 174.963 0.4 1 273 34 34 ASP CA C 53.314 0.4 1 274 34 34 ASP CB C 39.535 0.4 1 275 34 34 ASP N N 123.317 0.4 1 276 35 35 THR H H 8.449 0.03 1 277 35 35 THR HA H 5.184 0.03 1 278 35 35 THR HB H 3.897 0.03 1 279 35 35 THR HG2 H 0.347 0.03 1 280 35 35 THR C C 172.008 0.4 1 281 35 35 THR CA C 62.263 0.4 1 282 35 35 THR CB C 72.000 0.4 1 283 35 35 THR CG2 C 21.257 0.4 1 284 35 35 THR N N 116.347 0.4 1 285 36 36 VAL H H 9.233 0.03 1 286 36 36 VAL HA H 5.126 0.03 1 287 36 36 VAL HB H 1.688 0.03 1 288 36 36 VAL HG1 H 0.411 0.03 2 289 36 36 VAL HG2 H 0.560 0.03 2 290 36 36 VAL C C 174.193 0.4 1 291 36 36 VAL CA C 60.218 0.4 1 292 36 36 VAL CB C 33.674 0.4 1 293 36 36 VAL CG1 C 21.566 0.4 1 294 36 36 VAL CG2 C 21.785 0.4 1 295 36 36 VAL N N 126.000 0.4 1 296 37 37 TYR H H 9.376 0.03 1 297 37 37 TYR HA H 5.290 0.03 1 298 37 37 TYR HB2 H 2.600 0.03 2 299 37 37 TYR HB3 H 2.733 0.03 2 300 37 37 TYR HD1 H 7.007 0.03 3 301 37 37 TYR HE1 H 6.790 0.03 3 302 37 37 TYR C C 176.247 0.4 1 303 37 37 TYR CA C 56.091 0.4 1 304 37 37 TYR CB C 40.869 0.4 1 305 37 37 TYR CD1 C 133.508 0.4 3 306 37 37 TYR CE1 C 117.538 0.4 3 307 37 37 TYR N N 127.217 0.4 1 308 38 38 CYS H H 8.813 0.03 1 309 38 38 CYS HA H 5.164 0.03 1 310 38 38 CYS HB2 H 3.186 0.03 2 311 38 38 CYS HB3 H 2.440 0.03 2 312 38 38 CYS C C 169.810 0.4 1 313 38 38 CYS CA C 55.984 0.4 1 314 38 38 CYS CB C 29.238 0.4 1 315 38 38 CYS N N 117.444 0.4 1 316 39 39 PRO HA H 4.039 0.03 1 317 39 39 PRO HB2 H 1.571 0.03 2 318 39 39 PRO HD2 H 3.332 0.03 2 319 39 39 PRO HD3 H 4.169 0.03 2 320 39 39 PRO HG2 H 1.875 0.03 2 321 39 39 PRO CA C 64.000 0.4 1 322 39 39 PRO CB C 30.183 0.4 1 323 39 39 PRO CD C 51.300 0.4 1 324 39 39 PRO CG C 28.060 0.4 1 325 40 40 ARG H H 8.305 0.03 1 326 40 40 ARG HA H 4.193 0.03 1 327 40 40 ARG HB2 H 1.580 0.03 2 328 40 40 ARG HD2 H 4.252 0.03 2 329 40 40 ARG CA C 58.616 0.4 1 330 40 40 ARG CB C 29.407 0.4 1 331 40 40 ARG N N 122.504 0.4 1 332 41 41 HIS H H 8.203 0.03 1 333 41 41 HIS HA H 5.059 0.03 1 334 41 41 HIS HB2 H 3.392 0.03 2 335 41 41 HIS HB3 H 3.819 0.03 2 336 41 41 HIS HD2 H 7.911 0.03 1 337 41 41 HIS C C 176.010 0.4 1 338 41 41 HIS CA C 58.721 0.4 1 339 41 41 HIS CB C 28.461 0.4 1 340 41 41 HIS N N 128.700 0.4 1 341 42 42 VAL H H 7.168 0.03 1 342 42 42 VAL HA H 4.041 0.03 1 343 42 42 VAL HB H 2.033 0.03 1 344 42 42 VAL HG1 H 0.944 0.03 2 345 42 42 VAL HG2 H 0.865 0.03 2 346 42 42 VAL CA C 64.030 0.4 1 347 42 42 VAL CB C 32.197 0.4 1 348 42 42 VAL CG1 C 22.696 0.4 1 349 42 42 VAL CG2 C 21.382 0.4 1 350 42 42 VAL N N 123.814 0.4 1 351 43 43 ILE H H 7.421 0.03 1 352 43 43 ILE HA H 4.418 0.03 1 353 43 43 ILE HB H 2.097 0.03 1 354 43 43 ILE HD1 H 0.973 0.03 1 355 43 43 ILE HG12 H 1.441 0.03 1 356 43 43 ILE HG13 H 2.068 0.03 1 357 43 43 ILE HG2 H 1.153 0.03 1 358 43 43 ILE C C 175.307 0.4 1 359 43 43 ILE CA C 62.242 0.4 1 360 43 43 ILE CB C 38.269 0.4 1 361 43 43 ILE CD1 C 16.227 0.4 1 362 43 43 ILE CG1 C 23.887 0.4 1 363 43 43 ILE CG2 C 18.487 0.4 1 364 43 43 ILE N N 110.695 0.4 1 365 44 44 CYS H H 8.002 0.03 1 366 44 44 CYS HA H 4.537 0.03 1 367 44 44 CYS HB2 H 3.085 0.03 2 368 44 44 CYS HB3 H 3.271 0.03 2 369 44 44 CYS C C 176.625 0.4 1 370 44 44 CYS CA C 58.146 0.4 1 371 44 44 CYS CB C 29.459 0.4 1 372 44 44 CYS N N 121.076 0.4 1 373 45 45 THR H H 9.279 0.03 1 374 45 45 THR HA H 4.585 0.03 1 375 45 45 THR HB H 4.609 0.03 1 376 45 45 THR HG2 H 1.339 0.03 1 377 45 45 THR C C 175.754 0.4 1 378 45 45 THR CA C 61.215 0.4 1 379 45 45 THR CB C 71.445 0.4 1 380 45 45 THR CG2 C 22.043 0.4 1 381 45 45 THR N N 116.438 0.4 1 382 46 46 ALA H H 8.715 0.03 1 383 46 46 ALA HA H 4.034 0.03 1 384 46 46 ALA HB H 1.437 0.03 1 385 46 46 ALA C C 180.450 0.4 1 386 46 46 ALA CA C 55.576 0.4 1 387 46 46 ALA CB C 18.075 0.4 1 388 46 46 ALA N N 123.633 0.4 1 389 47 47 GLU H H 8.216 0.03 1 390 47 47 GLU HA H 4.046 0.03 1 391 47 47 GLU HB2 H 1.961 0.03 2 392 47 47 GLU HG2 H 2.229 0.03 2 393 47 47 GLU HG3 H 2.328 0.03 2 394 47 47 GLU C C 178.731 0.4 1 395 47 47 GLU CA C 58.969 0.4 1 396 47 47 GLU CB C 29.328 0.4 1 397 47 47 GLU CG C 36.908 0.4 1 398 47 47 GLU N N 116.631 0.4 1 399 48 48 ASP H H 7.652 0.03 1 400 48 48 ASP HA H 4.416 0.03 1 401 48 48 ASP HB2 H 2.741 0.03 2 402 48 48 ASP HB3 H 2.655 0.03 2 403 48 48 ASP C C 176.941 0.4 1 404 48 48 ASP CA C 56.350 0.4 1 405 48 48 ASP CB C 41.907 0.4 1 406 48 48 ASP N N 120.380 0.4 1 407 49 49 MET H H 7.316 0.03 1 408 49 49 MET HA H 4.243 0.03 1 409 49 49 MET HB2 H 2.114 0.03 2 410 49 49 MET HB3 H 2.040 0.03 2 411 49 49 MET HE H 1.826 0.03 1 412 49 49 MET HG2 H 2.632 0.03 2 413 49 49 MET HG3 H 2.695 0.03 2 414 49 49 MET C C 176.908 0.4 1 415 49 49 MET CA C 56.226 0.4 1 416 49 49 MET CB C 31.850 0.4 1 417 49 49 MET CE C 16.108 0.4 1 418 49 49 MET CG C 32.608 0.4 1 419 49 49 MET N N 114.228 0.4 1 420 50 50 LEU H H 7.396 0.03 1 421 50 50 LEU HA H 4.224 0.03 1 422 50 50 LEU HB2 H 1.701 0.03 2 423 50 50 LEU HB3 H 1.564 0.03 2 424 50 50 LEU HD1 H 0.942 0.03 2 425 50 50 LEU HD2 H 0.855 0.03 2 426 50 50 LEU HG H 1.699 0.03 1 427 50 50 LEU C C 177.783 0.4 1 428 50 50 LEU CA C 57.500 0.4 1 429 50 50 LEU CB C 41.702 0.4 1 430 50 50 LEU CD1 C 24.864 0.4 1 431 50 50 LEU CD2 C 23.536 0.4 1 432 50 50 LEU CG C 27.252 0.4 1 433 50 50 LEU N N 120.119 0.4 1 434 51 51 ASN H H 7.692 0.03 1 435 51 51 ASN HA H 4.771 0.03 1 436 51 51 ASN HB2 H 2.748 0.03 2 437 51 51 ASN HB3 H 2.694 0.03 2 438 51 51 ASN HD21 H 7.530 0.03 2 439 51 51 ASN HD22 H 6.739 0.03 2 440 51 51 ASN CA C 52.191 0.4 1 441 51 51 ASN CB C 38.259 0.4 1 442 51 51 ASN N N 113.700 0.4 1 443 51 51 ASN ND2 N 112.198 0.4 1 444 52 52 PRO HA H 4.165 0.03 1 445 52 52 PRO HB2 H 1.785 0.03 2 446 52 52 PRO HB3 H 0.595 0.03 2 447 52 52 PRO HD2 H 3.477 0.03 2 448 52 52 PRO HD3 H 3.671 0.03 2 449 52 52 PRO HG2 H 2.064 0.03 2 450 52 52 PRO HG3 H 2.021 0.03 2 451 52 52 PRO C C 176.500 0.4 1 452 52 52 PRO CA C 63.871 0.4 1 453 52 52 PRO CB C 31.585 0.4 1 454 52 52 PRO CD C 49.886 0.4 1 455 52 52 PRO CG C 27.361 0.4 1 456 53 53 ASN H H 8.377 0.03 1 457 53 53 ASN HA H 4.879 0.03 1 458 53 53 ASN HB2 H 3.098 0.03 2 459 53 53 ASN HB3 H 2.696 0.03 2 460 53 53 ASN HD21 H 7.545 0.03 2 461 53 53 ASN HD22 H 6.846 0.03 2 462 53 53 ASN C C 175.640 0.4 1 463 53 53 ASN CA C 51.200 0.4 1 464 53 53 ASN CB C 37.041 0.4 1 465 53 53 ASN N N 122.456 0.4 1 466 53 53 ASN ND2 N 112.555 0.4 1 467 54 54 TYR H H 8.175 0.03 1 468 54 54 TYR HA H 3.827 0.03 1 469 54 54 TYR HB2 H 2.870 0.03 2 470 54 54 TYR HB3 H 2.739 0.03 2 471 54 54 TYR HD1 H 6.990 0.03 3 472 54 54 TYR HE1 H 6.720 0.03 3 473 54 54 TYR C C 177.154 0.4 1 474 54 54 TYR CA C 64.666 0.4 1 475 54 54 TYR CB C 39.063 0.4 1 476 54 54 TYR N N 121.321 0.4 1 477 55 55 GLU H H 8.678 0.03 1 478 55 55 GLU HA H 3.960 0.03 1 479 55 55 GLU HB2 H 2.151 0.03 2 480 55 55 GLU HB3 H 2.045 0.03 2 481 55 55 GLU HG2 H 2.419 0.03 2 482 55 55 GLU HG3 H 2.313 0.03 2 483 55 55 GLU C C 178.734 0.4 1 484 55 55 GLU CA C 60.857 0.4 1 485 55 55 GLU CB C 29.012 0.4 1 486 55 55 GLU CG C 37.220 0.4 1 487 55 55 GLU N N 118.101 0.4 1 488 56 56 ASP H H 7.279 0.03 1 489 56 56 ASP HA H 4.432 0.03 1 490 56 56 ASP HB2 H 2.542 0.03 2 491 56 56 ASP C C 178.416 0.4 1 492 56 56 ASP CA C 56.980 0.4 1 493 56 56 ASP CB C 41.895 0.4 1 494 56 56 ASP N N 119.543 0.4 1 495 57 57 LEU H H 8.206 0.03 1 496 57 57 LEU HA H 3.972 0.03 1 497 57 57 LEU HB2 H 1.806 0.03 2 498 57 57 LEU HB3 H 1.200 0.03 2 499 57 57 LEU HD1 H 0.820 0.03 2 500 57 57 LEU HD2 H 0.596 0.03 2 501 57 57 LEU HG H 1.749 0.03 1 502 57 57 LEU C C 180.487 0.4 1 503 57 57 LEU CA C 57.641 0.4 1 504 57 57 LEU CB C 42.700 0.4 1 505 57 57 LEU CD1 C 22.505 0.4 1 506 57 57 LEU CD2 C 26.670 0.4 1 507 57 57 LEU CG C 26.617 0.4 1 508 57 57 LEU N N 118.600 0.4 1 509 58 58 LEU H H 8.311 0.03 1 510 58 58 LEU HA H 4.020 0.03 1 511 58 58 LEU HB2 H 1.995 0.03 2 512 58 58 LEU HB3 H 1.665 0.03 2 513 58 58 LEU HD1 H 0.962 0.03 2 514 58 58 LEU HD2 H 1.001 0.03 2 515 58 58 LEU HG H 1.890 0.03 1 516 58 58 LEU C C 179.591 0.4 1 517 58 58 LEU CA C 57.746 0.4 1 518 58 58 LEU CB C 41.850 0.4 1 519 58 58 LEU CD1 C 24.102 0.4 1 520 58 58 LEU CD2 C 26.337 0.4 1 521 58 58 LEU CG C 26.895 0.4 1 522 58 58 LEU N N 119.537 0.4 1 523 59 59 ILE H H 7.413 0.03 1 524 59 59 ILE HA H 4.100 0.03 1 525 59 59 ILE HB H 2.093 0.03 1 526 59 59 ILE HD1 H 0.969 0.03 1 527 59 59 ILE HG12 H 1.690 0.03 1 528 59 59 ILE HG13 H 1.444 0.03 1 529 59 59 ILE HG2 H 1.063 0.03 1 530 59 59 ILE C C 177.102 0.4 1 531 59 59 ILE CA C 63.500 0.4 1 532 59 59 ILE CB C 38.137 0.4 1 533 59 59 ILE CD1 C 13.660 0.4 1 534 59 59 ILE CG1 C 29.110 0.4 1 535 59 59 ILE CG2 C 17.655 0.4 1 536 59 59 ILE N N 117.372 0.4 1 537 60 60 ARG H H 7.101 0.03 1 538 60 60 ARG HA H 4.315 0.03 1 539 60 60 ARG HB2 H 2.088 0.03 2 540 60 60 ARG HB3 H 1.765 0.03 2 541 60 60 ARG HD2 H 3.216 0.03 2 542 60 60 ARG HD3 H 3.139 0.03 2 543 60 60 ARG HG2 H 1.837 0.03 2 544 60 60 ARG HG3 H 1.692 0.03 2 545 60 60 ARG C C 176.804 0.4 1 546 60 60 ARG CA C 56.541 0.4 1 547 60 60 ARG CB C 30.691 0.4 1 548 60 60 ARG CD C 43.688 0.4 1 549 60 60 ARG CG C 27.705 0.4 1 550 60 60 ARG N N 117.572 0.4 1 551 61 61 LYS H H 7.701 0.03 1 552 61 61 LYS HA H 4.369 0.03 1 553 61 61 LYS HB2 H 1.985 0.03 2 554 61 61 LYS HB3 H 1.487 0.03 2 555 61 61 LYS HD2 H 1.194 0.03 2 556 61 61 LYS HD3 H 1.461 0.03 2 557 61 61 LYS HE2 H 2.875 0.03 2 558 61 61 LYS HE3 H 2.797 0.03 2 559 61 61 LYS HG2 H 1.762 0.03 2 560 61 61 LYS C C 174.825 0.4 1 561 61 61 LYS CA C 53.709 0.4 1 562 61 61 LYS CB C 32.861 0.4 1 563 61 61 LYS CD C 27.828 0.4 1 564 61 61 LYS CE C 42.787 0.4 1 565 61 61 LYS CG C 24.249 0.4 1 566 61 61 LYS N N 119.762 0.4 1 567 62 62 SER H H 8.251 0.03 1 568 62 62 SER HA H 4.779 0.03 1 569 62 62 SER HB2 H 3.796 0.03 2 570 62 62 SER C C 175.471 0.4 1 571 62 62 SER CA C 56.726 0.4 1 572 62 62 SER CB C 66.075 0.4 1 573 62 62 SER N N 115.036 0.4 1 574 63 63 ASN HA H 4.400 0.03 1 575 63 63 ASN HB2 H 2.658 0.03 2 576 63 63 ASN HB3 H 2.917 0.03 2 577 63 63 ASN HD21 H 7.610 0.03 2 578 63 63 ASN HD22 H 6.451 0.03 2 579 63 63 ASN C C 176.714 0.4 1 580 63 63 ASN CA C 57.113 0.4 1 581 63 63 ASN CB C 37.536 0.4 1 582 63 63 ASN ND2 N 112.813 0.4 1 583 64 64 HIS H H 7.603 0.03 1 584 64 64 HIS HA H 4.596 0.03 1 585 64 64 HIS HB2 H 3.130 0.03 2 586 64 64 HIS HD2 H 7.046 0.03 1 587 64 64 HIS HE1 H 8.185 0.03 1 588 64 64 HIS C C 176.398 0.4 1 589 64 64 HIS CA C 56.756 0.4 1 590 64 64 HIS CB C 29.559 0.4 1 591 64 64 HIS CD2 C 119.944 0.4 1 592 64 64 HIS CE1 C 138.455 0.4 1 593 64 64 HIS N N 112.900 0.4 1 594 65 65 SER H H 7.733 0.03 1 595 65 65 SER HA H 4.127 0.03 1 596 65 65 SER HB2 H 3.178 0.03 2 597 65 65 SER HB3 H 3.541 0.03 2 598 65 65 SER C C 172.459 0.4 1 599 65 65 SER CA C 59.977 0.4 1 600 65 65 SER CB C 62.736 0.4 1 601 65 65 SER N N 116.501 0.4 1 602 66 66 PHE H H 7.083 0.03 1 603 66 66 PHE HA H 4.851 0.03 1 604 66 66 PHE HB2 H 2.899 0.03 2 605 66 66 PHE HB3 H 2.543 0.03 2 606 66 66 PHE HD1 H 6.934 0.03 3 607 66 66 PHE HE1 H 6.540 0.03 3 608 66 66 PHE C C 173.630 0.4 1 609 66 66 PHE CA C 56.707 0.4 1 610 66 66 PHE CB C 41.902 0.4 1 611 66 66 PHE CE1 C 128.036 0.4 3 612 66 66 PHE N N 117.427 0.4 1 613 67 67 LEU H H 8.909 0.03 1 614 67 67 LEU HA H 4.813 0.03 1 615 67 67 LEU HB2 H 1.617 0.03 2 616 67 67 LEU HB3 H 1.507 0.03 2 617 67 67 LEU HD1 H 0.833 0.03 2 618 67 67 LEU HD2 H 0.799 0.03 2 619 67 67 LEU HG H 1.446 0.03 1 620 67 67 LEU C C 175.882 0.4 1 621 67 67 LEU CA C 53.731 0.4 1 622 67 67 LEU CB C 43.502 0.4 1 623 67 67 LEU CD1 C 24.122 0.4 1 624 67 67 LEU CD2 C 24.629 0.4 1 625 67 67 LEU CG C 27.628 0.4 1 626 67 67 LEU N N 126.352 0.4 1 627 68 68 VAL H H 9.045 0.03 1 628 68 68 VAL HA H 4.917 0.03 1 629 68 68 VAL HB H 2.000 0.03 1 630 68 68 VAL HG1 H 0.549 0.03 2 631 68 68 VAL HG2 H 0.621 0.03 2 632 68 68 VAL C C 174.404 0.4 1 633 68 68 VAL CA C 60.713 0.4 1 634 68 68 VAL CB C 32.745 0.4 1 635 68 68 VAL CG1 C 22.353 0.4 1 636 68 68 VAL CG2 C 21.779 0.4 1 637 68 68 VAL N N 128.515 0.4 1 638 69 69 GLN H H 8.857 0.03 1 639 69 69 GLN HA H 4.875 0.03 1 640 69 69 GLN HB2 H 1.807 0.03 2 641 69 69 GLN HB3 H 1.966 0.03 2 642 69 69 GLN HE21 H 7.427 0.03 2 643 69 69 GLN HE22 H 6.629 0.03 2 644 69 69 GLN HG2 H 2.069 0.03 2 645 69 69 GLN HG3 H 2.112 0.03 2 646 69 69 GLN C C 173.912 0.4 1 647 69 69 GLN CA C 54.460 0.4 1 648 69 69 GLN CB C 32.610 0.4 1 649 69 69 GLN CG C 34.054 0.4 1 650 69 69 GLN N N 126.858 0.4 1 651 69 69 GLN NE2 N 111.242 0.4 1 652 70 70 ALA H H 8.972 0.03 1 653 70 70 ALA HA H 4.855 0.03 1 654 70 70 ALA HB H 1.194 0.03 1 655 70 70 ALA C C 177.431 0.4 1 656 70 70 ALA CA C 49.890 0.4 1 657 70 70 ALA CB C 19.722 0.4 1 658 70 70 ALA N N 132.011 0.4 1 659 71 71 GLY H H 9.012 0.03 1 660 71 71 GLY HA2 H 4.066 0.03 2 661 71 71 GLY HA3 H 3.684 0.03 2 662 71 71 GLY C C 174.897 0.4 1 663 71 71 GLY CA C 47.561 0.4 1 664 71 71 GLY N N 115.875 0.4 1 665 72 72 ASN H H 8.861 0.03 1 666 72 72 ASN HA H 4.707 0.03 1 667 72 72 ASN HB2 H 2.894 0.03 2 668 72 72 ASN HD21 H 7.539 0.03 2 669 72 72 ASN HD22 H 6.864 0.03 2 670 72 72 ASN C C 174.756 0.4 1 671 72 72 ASN CA C 53.335 0.4 1 672 72 72 ASN CB C 38.705 0.4 1 673 72 72 ASN N N 125.673 0.4 1 674 72 72 ASN ND2 N 112.746 0.4 1 675 73 73 VAL H H 7.844 0.03 1 676 73 73 VAL HA H 4.186 0.03 1 677 73 73 VAL HB H 2.247 0.03 1 678 73 73 VAL HG1 H 1.026 0.03 2 679 73 73 VAL HG2 H 0.892 0.03 2 680 73 73 VAL C C 174.369 0.4 1 681 73 73 VAL CA C 61.963 0.4 1 682 73 73 VAL CB C 33.959 0.4 1 683 73 73 VAL CG1 C 21.071 0.4 1 684 73 73 VAL CG2 C 20.910 0.4 1 685 73 73 VAL N N 121.333 0.4 1 686 74 74 GLN H H 8.460 0.03 1 687 74 74 GLN HA H 4.723 0.03 1 688 74 74 GLN HB2 H 1.930 0.03 2 689 74 74 GLN HB3 H 2.068 0.03 2 690 74 74 GLN HE21 H 7.546 0.03 2 691 74 74 GLN HE22 H 6.757 0.03 2 692 74 74 GLN HG2 H 2.177 0.03 2 693 74 74 GLN HG3 H 2.387 0.03 2 694 74 74 GLN C C 175.777 0.4 1 695 74 74 GLN CA C 54.973 0.4 1 696 74 74 GLN CB C 29.227 0.4 1 697 74 74 GLN CG C 33.981 0.4 1 698 74 74 GLN N N 126.495 0.4 1 699 74 74 GLN NE2 N 111.847 0.4 1 700 75 75 LEU H H 8.312 0.03 1 701 75 75 LEU HA H 4.490 0.03 1 702 75 75 LEU HB2 H 1.220 0.03 2 703 75 75 LEU HB3 H 0.856 0.03 2 704 75 75 LEU HD1 H -0.607 0.03 2 705 75 75 LEU HD2 H 0.313 0.03 2 706 75 75 LEU HG H 0.978 0.03 1 707 75 75 LEU C C 175.847 0.4 1 708 75 75 LEU CA C 53.142 0.4 1 709 75 75 LEU CB C 42.786 0.4 1 710 75 75 LEU CD1 C 23.538 0.4 1 711 75 75 LEU CD2 C 22.679 0.4 1 712 75 75 LEU CG C 26.389 0.4 1 713 75 75 LEU N N 126.400 0.4 1 714 76 76 ARG H H 8.363 0.03 1 715 76 76 ARG HA H 4.214 0.03 1 716 76 76 ARG HB2 H 1.658 0.03 2 717 76 76 ARG HB3 H 1.717 0.03 2 718 76 76 ARG HD2 H 3.183 0.03 2 719 76 76 ARG HG2 H 1.373 0.03 2 720 76 76 ARG HG3 H 1.616 0.03 2 721 76 76 ARG C C 175.249 0.4 1 722 76 76 ARG CA C 56.347 0.4 1 723 76 76 ARG CB C 30.975 0.4 1 724 76 76 ARG CD C 43.451 0.4 1 725 76 76 ARG CG C 27.886 0.4 1 726 76 76 ARG N N 124.854 0.4 1 727 77 77 VAL H H 8.186 0.03 1 728 77 77 VAL HA H 4.244 0.03 1 729 77 77 VAL HB H 2.324 0.03 1 730 77 77 VAL HG1 H 0.892 0.03 2 731 77 77 VAL HG2 H 1.025 0.03 2 732 77 77 VAL C C 176.500 0.4 1 733 77 77 VAL CA C 63.086 0.4 1 734 77 77 VAL CB C 31.700 0.4 1 735 77 77 VAL CG1 C 23.600 0.4 1 736 77 77 VAL CG2 C 22.787 0.4 1 737 77 77 VAL N N 126.562 0.4 1 738 78 78 ILE H H 9.185 0.03 1 739 78 78 ILE HA H 4.549 0.03 1 740 78 78 ILE HB H 2.078 0.03 1 741 78 78 ILE HD1 H 0.734 0.03 1 742 78 78 ILE HG12 H 0.931 0.03 1 743 78 78 ILE HG13 H 0.540 0.03 1 744 78 78 ILE HG2 H 0.807 0.03 1 745 78 78 ILE C C 176.000 0.4 1 746 78 78 ILE CA C 60.707 0.4 1 747 78 78 ILE CB C 39.002 0.4 1 748 78 78 ILE CD1 C 13.795 0.4 1 749 78 78 ILE CG1 C 26.434 0.4 1 750 78 78 ILE CG2 C 17.854 0.4 1 751 78 78 ILE N N 121.077 0.4 1 752 79 79 GLY H H 7.714 0.03 1 753 79 79 GLY HA2 H 4.362 0.03 2 754 79 79 GLY HA3 H 3.923 0.03 2 755 79 79 GLY C C 171.413 0.4 1 756 79 79 GLY CA C 46.219 0.4 1 757 79 79 GLY N N 112.340 0.4 1 758 80 80 HIS H H 8.265 0.03 1 759 80 80 HIS HA H 5.464 0.03 1 760 80 80 HIS HB2 H 2.460 0.03 2 761 80 80 HIS HB3 H 2.891 0.03 2 762 80 80 HIS HD2 H 6.540 0.03 1 763 80 80 HIS HE1 H 6.945 0.03 1 764 80 80 HIS C C 172.610 0.4 1 765 80 80 HIS CA C 55.464 0.4 1 766 80 80 HIS CB C 32.720 0.4 1 767 80 80 HIS CD2 C 122.788 0.4 1 768 80 80 HIS CE1 C 131.474 0.4 1 769 80 80 HIS N N 116.376 0.4 1 770 81 81 SER H H 8.438 0.03 1 771 81 81 SER HA H 4.534 0.03 1 772 81 81 SER HB2 H 3.946 0.03 2 773 81 81 SER HB3 H 3.842 0.03 2 774 81 81 SER C C 171.423 0.4 1 775 81 81 SER CA C 57.714 0.4 1 776 81 81 SER CB C 65.419 0.4 1 777 81 81 SER N N 113.230 0.4 1 778 82 82 MET H H 8.928 0.03 1 779 82 82 MET HA H 5.077 0.03 1 780 82 82 MET HB2 H 2.138 0.03 2 781 82 82 MET HB3 H 1.849 0.03 2 782 82 82 MET HE H 2.056 0.03 1 783 82 82 MET HG2 H 2.472 0.03 2 784 82 82 MET HG3 H 2.328 0.03 2 785 82 82 MET C C 174.862 0.4 1 786 82 82 MET CA C 55.278 0.4 1 787 82 82 MET CB C 36.319 0.4 1 788 82 82 MET CE C 16.097 0.4 1 789 82 82 MET CG C 31.579 0.4 1 790 82 82 MET N N 122.172 0.4 1 791 83 83 GLN H H 8.865 0.03 1 792 83 83 GLN HA H 4.512 0.03 1 793 83 83 GLN HB2 H 1.827 0.03 2 794 83 83 GLN HB3 H 1.662 0.03 2 795 83 83 GLN HE21 H 7.238 0.03 2 796 83 83 GLN HE22 H 6.952 0.03 2 797 83 83 GLN HG2 H 2.285 0.03 2 798 83 83 GLN C C 173.912 0.4 1 799 83 83 GLN CA C 54.625 0.4 1 800 83 83 GLN CB C 30.538 0.4 1 801 83 83 GLN CG C 33.246 0.4 1 802 83 83 GLN N N 128.101 0.4 1 803 83 83 GLN NE2 N 111.148 0.4 1 804 84 84 ASN H H 9.259 0.03 1 805 84 84 ASN HA H 4.157 0.03 1 806 84 84 ASN HB2 H 3.322 0.03 2 807 84 84 ASN HB3 H 2.682 0.03 2 808 84 84 ASN HD21 H 7.810 0.03 2 809 84 84 ASN HD22 H 7.298 0.03 2 810 84 84 ASN C C 175.003 0.4 1 811 84 84 ASN CA C 55.980 0.4 1 812 84 84 ASN CB C 37.545 0.4 1 813 84 84 ASN N N 125.274 0.4 1 814 84 84 ASN ND2 N 117.150 0.4 1 815 85 85 CYS H H 8.468 0.03 1 816 85 85 CYS HA H 4.397 0.03 1 817 85 85 CYS HB2 H 2.543 0.03 2 818 85 85 CYS HB3 H 3.438 0.03 2 819 85 85 CYS C C 173.508 0.4 1 820 85 85 CYS CA C 59.753 0.4 1 821 85 85 CYS CB C 27.232 0.4 1 822 85 85 CYS N N 118.685 0.4 1 823 86 86 LEU H H 8.581 0.03 1 824 86 86 LEU HA H 4.991 0.03 1 825 86 86 LEU HB2 H 1.464 0.03 2 826 86 86 LEU HB3 H 1.770 0.03 2 827 86 86 LEU HD1 H 0.733 0.03 2 828 86 86 LEU HD2 H 0.660 0.03 2 829 86 86 LEU C C 176.694 0.4 1 830 86 86 LEU CA C 53.465 0.4 1 831 86 86 LEU CB C 44.215 0.4 1 832 86 86 LEU CD1 C 25.960 0.4 1 833 86 86 LEU CD2 C 26.661 0.4 1 834 86 86 LEU N N 121.013 0.4 1 835 87 87 LEU H H 8.983 0.03 1 836 87 87 LEU HA H 4.607 0.03 1 837 87 87 LEU HB2 H 1.166 0.03 2 838 87 87 LEU HB3 H 1.522 0.03 2 839 87 87 LEU HD1 H 0.717 0.03 2 840 87 87 LEU HD2 H 0.559 0.03 2 841 87 87 LEU HG H 1.228 0.03 1 842 87 87 LEU C C 174.458 0.4 1 843 87 87 LEU CA C 53.964 0.4 1 844 87 87 LEU CB C 44.464 0.4 1 845 87 87 LEU CD1 C 25.469 0.4 1 846 87 87 LEU CD2 C 25.905 0.4 1 847 87 87 LEU CG C 27.199 0.4 1 848 87 87 LEU N N 122.172 0.4 1 849 88 88 ARG H H 8.553 0.03 1 850 88 88 ARG HA H 4.604 0.03 1 851 88 88 ARG HB2 H 1.257 0.03 2 852 88 88 ARG HB3 H 1.505 0.03 2 853 88 88 ARG HD2 H 3.193 0.03 2 854 88 88 ARG HD3 H 3.087 0.03 2 855 88 88 ARG HG2 H 1.233 0.03 2 856 88 88 ARG HG3 H 1.173 0.03 2 857 88 88 ARG C C 175.769 0.4 1 858 88 88 ARG CA C 54.228 0.4 1 859 88 88 ARG CB C 31.257 0.4 1 860 88 88 ARG CD C 44.004 0.4 1 861 88 88 ARG CG C 27.223 0.4 1 862 88 88 ARG N N 122.037 0.4 1 863 89 89 LEU H H 9.576 0.03 1 864 89 89 LEU HA H 4.719 0.03 1 865 89 89 LEU HB2 H 1.683 0.03 2 866 89 89 LEU HB3 H 0.978 0.03 2 867 89 89 LEU HD1 H 0.311 0.03 2 868 89 89 LEU HD2 H -0.068 0.03 2 869 89 89 LEU HG H 1.173 0.03 1 870 89 89 LEU C C 175.531 0.4 1 871 89 89 LEU CA C 52.717 0.4 1 872 89 89 LEU CB C 42.041 0.4 1 873 89 89 LEU CD1 C 26.010 0.4 1 874 89 89 LEU CD2 C 22.810 0.4 1 875 89 89 LEU CG C 25.942 0.4 1 876 89 89 LEU N N 127.430 0.4 1 877 90 90 LYS H H 8.441 0.03 1 878 90 90 LYS HA H 4.923 0.03 1 879 90 90 LYS HB2 H 1.508 0.03 2 880 90 90 LYS HB3 H 1.449 0.03 2 881 90 90 LYS HD2 H 1.545 0.03 2 882 90 90 LYS HE2 H 2.884 0.03 2 883 90 90 LYS HG2 H 1.384 0.03 2 884 90 90 LYS HG3 H 1.252 0.03 2 885 90 90 LYS C C 176.780 0.4 1 886 90 90 LYS CA C 54.701 0.4 1 887 90 90 LYS CB C 32.523 0.4 1 888 90 90 LYS CD C 28.552 0.4 1 889 90 90 LYS CE C 41.929 0.4 1 890 90 90 LYS CG C 24.191 0.4 1 891 90 90 LYS N N 126.562 0.4 1 892 91 91 VAL H H 8.701 0.03 1 893 91 91 VAL HA H 5.586 0.03 1 894 91 91 VAL HB H 2.045 0.03 1 895 91 91 VAL HG1 H 0.811 0.03 2 896 91 91 VAL HG2 H 0.492 0.03 2 897 91 91 VAL C C 176.152 0.4 1 898 91 91 VAL CA C 58.618 0.4 1 899 91 91 VAL CB C 35.245 0.4 1 900 91 91 VAL CG1 C 18.145 0.4 1 901 91 91 VAL CG2 C 21.885 0.4 1 902 91 91 VAL N N 119.191 0.4 1 903 92 92 ASP H H 8.199 0.03 1 904 92 92 ASP HA H 4.302 0.03 1 905 92 92 ASP HB2 H 2.469 0.03 2 906 92 92 ASP HB3 H 3.116 0.03 2 907 92 92 ASP C C 175.659 0.4 1 908 92 92 ASP CA C 54.716 0.4 1 909 92 92 ASP CB C 41.223 0.4 1 910 92 92 ASP N N 118.452 0.4 1 911 93 93 THR H H 7.000 0.03 1 912 93 93 THR HA H 4.585 0.03 1 913 93 93 THR HB H 4.010 0.03 1 914 93 93 THR HG2 H 1.370 0.03 1 915 93 93 THR C C 172.431 0.4 1 916 93 93 THR CA C 61.237 0.4 1 917 93 93 THR CB C 72.762 0.4 1 918 93 93 THR CG2 C 20.372 0.4 1 919 93 93 THR N N 114.546 0.4 1 920 94 94 SER H H 8.586 0.03 1 921 94 94 SER HA H 4.545 0.03 1 922 94 94 SER HB2 H 3.638 0.03 2 923 94 94 SER C C 175.148 0.4 1 924 94 94 SER CA C 56.962 0.4 1 925 94 94 SER CB C 63.570 0.4 1 926 94 94 SER N N 121.040 0.4 1 927 95 95 ASN H H 8.240 0.03 1 928 95 95 ASN HA H 3.352 0.03 1 929 95 95 ASN HB2 H 2.124 0.03 2 930 95 95 ASN HB3 H -0.367 0.03 2 931 95 95 ASN HD21 H 7.225 0.03 2 932 95 95 ASN HD22 H 6.273 0.03 2 933 95 95 ASN CA C 50.913 0.4 1 934 95 95 ASN CB C 34.673 0.4 1 935 95 95 ASN N N 124.964 0.4 1 936 95 95 ASN ND2 N 111.680 0.4 1 937 96 96 PRO HA H 4.415 0.03 1 938 96 96 PRO HB2 H 1.996 0.03 2 939 96 96 PRO HB3 H 2.305 0.03 2 940 96 96 PRO HD2 H 3.699 0.03 2 941 96 96 PRO HD3 H 4.136 0.03 2 942 96 96 PRO HG2 H 2.112 0.03 2 943 96 96 PRO HG3 H 1.870 0.03 2 944 96 96 PRO C C 177.032 0.4 1 945 96 96 PRO CA C 64.300 0.4 1 946 96 96 PRO CB C 32.200 0.4 1 947 96 96 PRO CD C 51.467 0.4 1 948 96 96 PRO CG C 26.864 0.4 1 949 97 97 LYS H H 7.502 0.03 1 950 97 97 LYS HA H 4.332 0.03 1 951 97 97 LYS HB2 H 1.507 0.03 2 952 97 97 LYS HB3 H 1.956 0.03 2 953 97 97 LYS HD2 H 1.697 0.03 2 954 97 97 LYS HE2 H 2.996 0.03 2 955 97 97 LYS HG2 H 1.241 0.03 2 956 97 97 LYS HG3 H 1.335 0.03 2 957 97 97 LYS C C 175.507 0.4 1 958 97 97 LYS CA C 54.600 0.4 1 959 97 97 LYS CB C 31.234 0.4 1 960 97 97 LYS CD C 29.275 0.4 1 961 97 97 LYS CE C 42.349 0.4 1 962 97 97 LYS CG C 25.424 0.4 1 963 97 97 LYS N N 118.953 0.4 1 964 98 98 THR H H 7.005 0.03 1 965 98 98 THR HA H 3.908 0.03 1 966 98 98 THR HB H 4.115 0.03 1 967 98 98 THR HG2 H 1.655 0.03 1 968 98 98 THR C C 172.569 0.4 1 969 98 98 THR CA C 63.309 0.4 1 970 98 98 THR CB C 71.234 0.4 1 971 98 98 THR CG2 C 21.129 0.4 1 972 98 98 THR N N 118.674 0.4 1 973 99 99 PRO HA H 4.774 0.03 1 974 99 99 PRO HB2 H 2.063 0.03 2 975 99 99 PRO HB3 H 2.244 0.03 2 976 99 99 PRO HD2 H 3.859 0.03 2 977 99 99 PRO HD3 H 3.670 0.03 2 978 99 99 PRO HG2 H 1.803 0.03 2 979 99 99 PRO HG3 H 1.830 0.03 2 980 99 99 PRO C C 176.323 0.4 1 981 99 99 PRO CA C 61.981 0.4 1 982 99 99 PRO CB C 32.201 0.4 1 983 99 99 PRO CD C 51.105 0.4 1 984 99 99 PRO CG C 25.910 0.4 1 985 100 100 LYS H H 8.274 0.03 1 986 100 100 LYS HA H 4.255 0.03 1 987 100 100 LYS HB2 H 1.848 0.03 2 988 100 100 LYS HD2 H 1.633 0.03 2 989 100 100 LYS HE2 H 2.919 0.03 2 990 100 100 LYS HG2 H 1.488 0.03 2 991 100 100 LYS HG3 H 1.353 0.03 2 992 100 100 LYS C C 176.890 0.4 1 993 100 100 LYS CA C 58.319 0.4 1 994 100 100 LYS CB C 31.769 0.4 1 995 100 100 LYS CD C 29.306 0.4 1 996 100 100 LYS CE C 42.193 0.4 1 997 100 100 LYS CG C 25.312 0.4 1 998 100 100 LYS N N 121.370 0.4 1 999 101 101 TYR H H 8.097 0.03 1 1000 101 101 TYR HA H 6.126 0.03 1 1001 101 101 TYR HB2 H 3.420 0.03 2 1002 101 101 TYR HB3 H 2.896 0.03 2 1003 101 101 TYR HD1 H 7.093 0.03 3 1004 101 101 TYR HE1 H 6.122 0.03 3 1005 101 101 TYR HH H 6.279 0.03 1 1006 101 101 TYR C C 173.931 0.4 1 1007 101 101 TYR CA C 56.373 0.4 1 1008 101 101 TYR CB C 43.005 0.4 1 1009 101 101 TYR N N 122.587 0.4 1 1010 102 102 LYS H H 8.908 0.03 1 1011 102 102 LYS HA H 4.300 0.03 1 1012 102 102 LYS HB2 H 1.679 0.03 2 1013 102 102 LYS HB3 H 1.731 0.03 2 1014 102 102 LYS HD2 H 1.563 0.03 2 1015 102 102 LYS HE2 H 2.885 0.03 2 1016 102 102 LYS HG2 H 1.290 0.03 2 1017 102 102 LYS HG3 H 1.169 0.03 2 1018 102 102 LYS C C 174.110 0.4 1 1019 102 102 LYS CA C 54.816 0.4 1 1020 102 102 LYS CB C 36.956 0.4 1 1021 102 102 LYS CD C 29.575 0.4 1 1022 102 102 LYS CE C 42.130 0.4 1 1023 102 102 LYS CG C 24.277 0.4 1 1024 102 102 LYS N N 118.744 0.4 1 1025 103 103 PHE H H 8.787 0.03 1 1026 103 103 PHE HA H 5.979 0.03 1 1027 103 103 PHE HB2 H 3.366 0.03 2 1028 103 103 PHE HB3 H 3.156 0.03 2 1029 103 103 PHE HD1 H 7.255 0.03 3 1030 103 103 PHE HE1 H 6.919 0.03 3 1031 103 103 PHE HZ H 6.446 0.03 1 1032 103 103 PHE C C 176.083 0.4 1 1033 103 103 PHE CA C 53.367 0.4 1 1034 103 103 PHE CB C 37.920 0.4 1 1035 103 103 PHE CD1 C 129.570 0.4 3 1036 103 103 PHE CE1 C 131.429 0.4 3 1037 103 103 PHE CZ C 129.067 0.4 1 1038 103 103 PHE N N 122.917 0.4 1 1039 104 104 VAL H H 8.526 0.03 1 1040 104 104 VAL HA H 4.691 0.03 1 1041 104 104 VAL HB H 2.080 0.03 1 1042 104 104 VAL HG1 H 0.757 0.03 2 1043 104 104 VAL HG2 H 0.887 0.03 2 1044 104 104 VAL C C 173.537 0.4 1 1045 104 104 VAL CA C 59.704 0.4 1 1046 104 104 VAL CB C 35.929 0.4 1 1047 104 104 VAL CG1 C 20.245 0.4 1 1048 104 104 VAL CG2 C 21.230 0.4 1 1049 104 104 VAL N N 119.269 0.4 1 1050 105 105 ARG H H 8.441 0.03 1 1051 105 105 ARG HA H 5.153 0.03 1 1052 105 105 ARG HB2 H 1.921 0.03 2 1053 105 105 ARG HB3 H 1.683 0.03 2 1054 105 105 ARG HD2 H 3.299 0.03 2 1055 105 105 ARG HD3 H 3.121 0.03 2 1056 105 105 ARG HG2 H 1.908 0.03 2 1057 105 105 ARG HG3 H 1.826 0.03 2 1058 105 105 ARG HH22 H 5.027 0.03 1 1059 105 105 ARG CA C 55.100 0.4 1 1060 105 105 ARG CB C 32.227 0.4 1 1061 105 105 ARG CD C 43.775 0.4 1 1062 105 105 ARG CG C 29.080 0.4 1 1063 105 105 ARG N N 125.241 0.4 1 1064 106 106 ILE H H 8.264 0.03 1 1065 106 106 ILE HA H 4.765 0.03 1 1066 106 106 ILE HB H 1.815 0.03 1 1067 106 106 ILE HD1 H 0.547 0.03 1 1068 106 106 ILE HG12 H 1.206 0.03 1 1069 106 106 ILE HG13 H 1.053 0.03 1 1070 106 106 ILE HG2 H 0.714 0.03 1 1071 106 106 ILE C C 173.121 0.4 1 1072 106 106 ILE CA C 60.224 0.4 1 1073 106 106 ILE CB C 41.248 0.4 1 1074 106 106 ILE CD1 C 16.094 0.4 1 1075 106 106 ILE CG1 C 27.120 0.4 1 1076 106 106 ILE CG2 C 17.462 0.4 1 1077 106 106 ILE N N 124.000 0.4 1 1078 107 107 GLN H H 7.752 0.03 1 1079 107 107 GLN HA H 5.012 0.03 1 1080 107 107 GLN HB2 H 1.816 0.03 2 1081 107 107 GLN HB3 H 2.310 0.03 2 1082 107 107 GLN HE21 H 7.617 0.03 2 1083 107 107 GLN HE22 H 6.904 0.03 2 1084 107 107 GLN HG2 H 2.485 0.03 2 1085 107 107 GLN C C 174.651 0.4 1 1086 107 107 GLN CA C 53.367 0.4 1 1087 107 107 GLN CB C 29.745 0.4 1 1088 107 107 GLN CG C 33.588 0.4 1 1089 107 107 GLN N N 117.865 0.4 1 1090 107 107 GLN NE2 N 113.430 0.4 1 1091 108 108 PRO HA H 4.026 0.03 1 1092 108 108 PRO HB2 H 1.673 0.03 2 1093 108 108 PRO HB3 H 1.959 0.03 2 1094 108 108 PRO HD2 H 3.710 0.03 2 1095 108 108 PRO HD3 H 4.047 0.03 2 1096 108 108 PRO HG2 H 1.475 0.03 2 1097 108 108 PRO HG3 H 1.900 0.03 2 1098 108 108 PRO C C 176.458 0.4 1 1099 108 108 PRO CA C 64.487 0.4 1 1100 108 108 PRO CB C 31.540 0.4 1 1101 108 108 PRO CD C 51.100 0.4 1 1102 108 108 PRO CG C 27.949 0.4 1 1103 109 109 GLY H H 8.364 0.03 1 1104 109 109 GLY HA2 H 4.309 0.03 2 1105 109 109 GLY HA3 H 3.555 0.03 2 1106 109 109 GLY C C 173.630 0.4 1 1107 109 109 GLY CA C 45.569 0.4 1 1108 109 109 GLY N N 111.455 0.4 1 1109 110 110 GLN H H 7.417 0.03 1 1110 110 110 GLN HA H 4.581 0.03 1 1111 110 110 GLN HB2 H 2.274 0.03 2 1112 110 110 GLN HB3 H 2.152 0.03 2 1113 110 110 GLN HE21 H 7.621 0.03 2 1114 110 110 GLN HE22 H 6.920 0.03 2 1115 110 110 GLN HG2 H 2.388 0.03 2 1116 110 110 GLN C C 175.988 0.4 1 1117 110 110 GLN CA C 55.702 0.4 1 1118 110 110 GLN CB C 29.710 0.4 1 1119 110 110 GLN CG C 34.279 0.4 1 1120 110 110 GLN N N 120.547 0.4 1 1121 110 110 GLN NE2 N 112.336 0.4 1 1122 111 111 THR H H 8.442 0.03 1 1123 111 111 THR HA H 4.785 0.03 1 1124 111 111 THR HB H 4.032 0.03 1 1125 111 111 THR HG2 H 1.122 0.03 1 1126 111 111 THR C C 174.528 0.4 1 1127 111 111 THR CA C 62.503 0.4 1 1128 111 111 THR CB C 70.324 0.4 1 1129 111 111 THR CG2 C 22.000 0.4 1 1130 111 111 THR N N 119.797 0.4 1 1131 112 112 PHE H H 8.906 0.03 1 1132 112 112 PHE HA H 4.988 0.03 1 1133 112 112 PHE HB2 H 2.542 0.03 2 1134 112 112 PHE HB3 H 2.957 0.03 2 1135 112 112 PHE HD1 H 6.890 0.03 3 1136 112 112 PHE HE1 H 6.594 0.03 3 1137 112 112 PHE HZ H 6.974 0.03 1 1138 112 112 PHE C C 172.697 0.4 1 1139 112 112 PHE CA C 55.828 0.4 1 1140 112 112 PHE CB C 39.834 0.4 1 1141 112 112 PHE CD1 C 133.508 0.4 3 1142 112 112 PHE N N 121.059 0.4 1 1143 113 113 SER H H 8.455 0.03 1 1144 113 113 SER HA H 5.020 0.03 1 1145 113 113 SER HB2 H 3.058 0.03 2 1146 113 113 SER HB3 H 2.733 0.03 2 1147 113 113 SER C C 172.527 0.4 1 1148 113 113 SER CA C 57.725 0.4 1 1149 113 113 SER CB C 65.037 0.4 1 1150 113 113 SER N N 115.516 0.4 1 1151 114 114 VAL H H 9.159 0.03 1 1152 114 114 VAL HA H 5.000 0.03 1 1153 114 114 VAL HB H 1.820 0.03 1 1154 114 114 VAL HG1 H 0.863 0.03 2 1155 114 114 VAL HG2 H 0.806 0.03 2 1156 114 114 VAL C C 175.364 0.4 1 1157 114 114 VAL CA C 60.209 0.4 1 1158 114 114 VAL CB C 35.349 0.4 1 1159 114 114 VAL CG1 C 20.894 0.4 1 1160 114 114 VAL CG2 C 23.649 0.4 1 1161 114 114 VAL N N 121.867 0.4 1 1162 115 115 LEU H H 8.144 0.03 1 1163 115 115 LEU HA H 5.152 0.03 1 1164 115 115 LEU HB2 H 1.472 0.03 2 1165 115 115 LEU HD1 H 0.981 0.03 2 1166 115 115 LEU HD2 H 0.918 0.03 2 1167 115 115 LEU HG H 2.367 0.03 1 1168 115 115 LEU C C 175.249 0.4 1 1169 115 115 LEU CA C 53.217 0.4 1 1170 115 115 LEU CB C 42.536 0.4 1 1171 115 115 LEU CD1 C 24.046 0.4 1 1172 115 115 LEU CD2 C 26.682 0.4 1 1173 115 115 LEU N N 128.645 0.4 1 1174 116 116 ALA H H 8.850 0.03 1 1175 116 116 ALA HA H 4.280 0.03 1 1176 116 116 ALA HB H 1.474 0.03 1 1177 116 116 ALA C C 176.473 0.4 1 1178 116 116 ALA CA C 52.725 0.4 1 1179 116 116 ALA CB C 19.360 0.4 1 1180 116 116 ALA N N 132.519 0.4 1 1181 117 117 CYS H H 8.379 0.03 1 1182 117 117 CYS HA H 4.905 0.03 1 1183 117 117 CYS HB2 H 2.702 0.03 2 1184 117 117 CYS HB3 H 2.437 0.03 2 1185 117 117 CYS C C 173.121 0.4 1 1186 117 117 CYS CA C 57.890 0.4 1 1187 117 117 CYS CB C 29.718 0.4 1 1188 117 117 CYS N N 122.891 0.4 1 1189 118 118 TYR H H 8.250 0.03 1 1190 118 118 TYR HA H 4.915 0.03 1 1191 118 118 TYR HB2 H 2.924 0.03 2 1192 118 118 TYR HB3 H 3.031 0.03 2 1193 118 118 TYR HD1 H 7.121 0.03 3 1194 118 118 TYR HE1 H 6.855 0.03 3 1195 118 118 TYR C C 176.023 0.4 1 1196 118 118 TYR CA C 56.225 0.4 1 1197 118 118 TYR CB C 39.844 0.4 1 1198 118 118 TYR CD1 C 133.289 0.4 3 1199 118 118 TYR CE1 C 118.412 0.4 3 1200 118 118 TYR N N 124.000 0.4 1 1201 119 119 ASN H H 9.332 0.03 1 1202 119 119 ASN HA H 4.129 0.03 1 1203 119 119 ASN HB2 H 2.524 0.03 2 1204 119 119 ASN HB3 H 2.937 0.03 2 1205 119 119 ASN HD21 H 6.662 0.03 2 1206 119 119 ASN HD22 H 7.321 0.03 2 1207 119 119 ASN C C 175.284 0.4 1 1208 119 119 ASN CA C 53.851 0.4 1 1209 119 119 ASN CB C 37.311 0.4 1 1210 119 119 ASN N N 126.598 0.4 1 1211 119 119 ASN ND2 N 111.461 0.4 1 1212 120 120 GLY H H 8.589 0.03 1 1213 120 120 GLY HA2 H 3.541 0.03 2 1214 120 120 GLY HA3 H 4.075 0.03 2 1215 120 120 GLY C C 173.454 0.4 1 1216 120 120 GLY CA C 45.442 0.4 1 1217 120 120 GLY N N 104.718 0.4 1 1218 121 121 SER H H 7.677 0.03 1 1219 121 121 SER HA H 5.109 0.03 1 1220 121 121 SER HB2 H 3.960 0.03 2 1221 121 121 SER HB3 H 3.814 0.03 2 1222 121 121 SER C C 172.641 0.4 1 1223 121 121 SER CA C 55.500 0.4 1 1224 121 121 SER CB C 64.400 0.4 1 1225 121 121 SER N N 116.302 0.4 1 1226 122 122 PRO HA H 4.840 0.03 1 1227 122 122 PRO HB2 H 2.184 0.03 2 1228 122 122 PRO HB3 H 2.089 0.03 2 1229 122 122 PRO HD2 H 4.104 0.03 2 1230 122 122 PRO HD3 H 3.875 0.03 2 1231 122 122 PRO HG2 H 1.950 0.03 2 1232 122 122 PRO HG3 H 2.276 0.03 2 1233 122 122 PRO C C 176.981 0.4 1 1234 122 122 PRO CA C 63.500 0.4 1 1235 122 122 PRO CB C 32.646 0.4 1 1236 122 122 PRO CD C 51.559 0.4 1 1237 122 122 PRO CG C 27.857 0.4 1 1238 123 123 SER H H 9.372 0.03 1 1239 123 123 SER HA H 4.822 0.03 1 1240 123 123 SER HB2 H 3.934 0.03 2 1241 123 123 SER HB3 H 3.890 0.03 2 1242 123 123 SER C C 174.758 0.4 1 1243 123 123 SER CA C 57.980 0.4 1 1244 123 123 SER CB C 64.589 0.4 1 1245 123 123 SER N N 120.341 0.4 1 1246 124 124 GLY H H 7.669 0.03 1 1247 124 124 GLY HA2 H 4.011 0.03 2 1248 124 124 GLY HA3 H 3.922 0.03 2 1249 124 124 GLY C C 170.492 0.4 1 1250 124 124 GLY CA C 45.100 0.4 1 1251 124 124 GLY N N 108.791 0.4 1 1252 125 125 VAL H H 7.874 0.03 1 1253 125 125 VAL HA H 5.060 0.03 1 1254 125 125 VAL HB H 1.769 0.03 1 1255 125 125 VAL HG1 H 0.777 0.03 2 1256 125 125 VAL HG2 H 0.977 0.03 2 1257 125 125 VAL C C 175.197 0.4 1 1258 125 125 VAL CA C 60.750 0.4 1 1259 125 125 VAL CB C 33.239 0.4 1 1260 125 125 VAL CG1 C 21.850 0.4 1 1261 125 125 VAL CG2 C 22.440 0.4 1 1262 125 125 VAL N N 120.148 0.4 1 1263 126 126 TYR H H 8.807 0.03 1 1264 126 126 TYR HA H 4.392 0.03 1 1265 126 126 TYR HB2 H 2.031 0.03 2 1266 126 126 TYR HB3 H 1.644 0.03 2 1267 126 126 TYR HD1 H 6.557 0.03 3 1268 126 126 TYR HE1 H 6.993 0.03 3 1269 126 126 TYR HH H 5.999 0.03 1 1270 126 126 TYR C C 174.647 0.4 1 1271 126 126 TYR CA C 56.457 0.4 1 1272 126 126 TYR CB C 41.550 0.4 1 1273 126 126 TYR CD1 C 133.508 0.4 3 1274 126 126 TYR N N 126.831 0.4 1 1275 127 127 GLN H H 8.518 0.03 1 1276 127 127 GLN HA H 4.723 0.03 1 1277 127 127 GLN HB2 H 1.779 0.03 2 1278 127 127 GLN HB3 H 1.835 0.03 2 1279 127 127 GLN HE21 H 7.271 0.03 2 1280 127 127 GLN HE22 H 6.699 0.03 2 1281 127 127 GLN HG2 H 2.100 0.03 2 1282 127 127 GLN C C 175.700 0.4 1 1283 127 127 GLN CA C 55.508 0.4 1 1284 127 127 GLN CB C 30.060 0.4 1 1285 127 127 GLN CG C 34.592 0.4 1 1286 127 127 GLN N N 122.619 0.4 1 1287 127 127 GLN NE2 N 112.152 0.4 1 1288 128 128 CYS H H 8.805 0.03 1 1289 128 128 CYS HA H 4.693 0.03 1 1290 128 128 CYS HB2 H 2.383 0.03 2 1291 128 128 CYS HB3 H 2.017 0.03 2 1292 128 128 CYS C C 170.368 0.4 1 1293 128 128 CYS CA C 56.699 0.4 1 1294 128 128 CYS CB C 31.562 0.4 1 1295 128 128 CYS N N 121.877 0.4 1 1296 129 129 ALA H H 7.529 0.03 1 1297 129 129 ALA HA H 4.420 0.03 1 1298 129 129 ALA HB H 1.000 0.03 1 1299 129 129 ALA C C 177.133 0.4 1 1300 129 129 ALA CA C 51.271 0.4 1 1301 129 129 ALA CB C 22.159 0.4 1 1302 129 129 ALA N N 117.644 0.4 1 1303 130 130 MET H H 9.134 0.03 1 1304 130 130 MET HA H 4.353 0.03 1 1305 130 130 MET HB2 H 2.350 0.03 2 1306 130 130 MET HB3 H 1.858 0.03 2 1307 130 130 MET HE H 1.076 0.03 1 1308 130 130 MET HG2 H 2.178 0.03 2 1309 130 130 MET HG3 H 1.927 0.03 2 1310 130 130 MET C C 177.747 0.4 1 1311 130 130 MET CA C 56.715 0.4 1 1312 130 130 MET CB C 33.054 0.4 1 1313 130 130 MET CE C 16.586 0.4 1 1314 130 130 MET CG C 32.312 0.4 1 1315 130 130 MET N N 120.224 0.4 1 1316 131 131 ARG H H 8.853 0.03 1 1317 131 131 ARG HA H 4.474 0.03 1 1318 131 131 ARG HB2 H 1.843 0.03 2 1319 131 131 ARG HB3 H 2.131 0.03 2 1320 131 131 ARG HD2 H 3.250 0.03 2 1321 131 131 ARG HG2 H 1.983 0.03 2 1322 131 131 ARG HG3 H 1.881 0.03 2 1323 131 131 ARG CA C 55.912 0.4 1 1324 131 131 ARG CB C 31.848 0.4 1 1325 131 131 ARG CD C 43.520 0.4 1 1326 131 131 ARG CG C 28.260 0.4 1 1327 131 131 ARG N N 124.505 0.4 1 1328 132 132 PRO HA H 4.018 0.03 1 1329 132 132 PRO HB2 H 2.377 0.03 2 1330 132 132 PRO HB3 H 1.868 0.03 2 1331 132 132 PRO HD2 H 3.741 0.03 2 1332 132 132 PRO HD3 H 3.878 0.03 2 1333 132 132 PRO HG2 H 2.140 0.03 2 1334 132 132 PRO HG3 H 1.956 0.03 2 1335 132 132 PRO C C 175.714 0.4 1 1336 132 132 PRO CA C 65.691 0.4 1 1337 132 132 PRO CB C 31.709 0.4 1 1338 132 132 PRO CD C 50.718 0.4 1 1339 132 132 PRO CG C 27.978 0.4 1 1340 133 133 ASN H H 7.167 0.03 1 1341 133 133 ASN HA H 4.783 0.03 1 1342 133 133 ASN HB2 H 2.833 0.03 2 1343 133 133 ASN HB3 H 3.527 0.03 2 1344 133 133 ASN HD22 H 7.300 0.03 2 1345 133 133 ASN C C 175.606 0.4 1 1346 133 133 ASN CA C 52.160 0.4 1 1347 133 133 ASN CB C 37.120 0.4 1 1348 133 133 ASN N N 112.229 0.4 1 1349 133 133 ASN ND2 N 111.000 0.4 1 1350 134 134 HIS H H 8.544 0.03 1 1351 134 134 HIS HA H 4.031 0.03 1 1352 134 134 HIS HB2 H 3.595 0.03 2 1353 134 134 HIS HB3 H 3.840 0.03 2 1354 134 134 HIS HD2 H 7.031 0.03 1 1355 134 134 HIS HE1 H 6.892 0.03 1 1356 134 134 HIS C C 173.912 0.4 1 1357 134 134 HIS CA C 60.570 0.4 1 1358 134 134 HIS CB C 26.560 0.4 1 1359 134 134 HIS N N 109.629 0.4 1 1360 135 135 THR H H 7.290 0.03 1 1361 135 135 THR HA H 5.060 0.03 1 1362 135 135 THR HB H 4.079 0.03 1 1363 135 135 THR HG2 H 1.088 0.03 1 1364 135 135 THR C C 174.148 0.4 1 1365 135 135 THR CA C 60.455 0.4 1 1366 135 135 THR CB C 73.368 0.4 1 1367 135 135 THR CG2 C 22.774 0.4 1 1368 135 135 THR N N 106.596 0.4 1 1369 136 136 ILE H H 8.108 0.03 1 1370 136 136 ILE HA H 4.556 0.03 1 1371 136 136 ILE HB H 1.466 0.03 1 1372 136 136 ILE HD1 H 0.400 0.03 1 1373 136 136 ILE HG12 H 0.717 0.03 1 1374 136 136 ILE HG13 H 1.512 0.03 1 1375 136 136 ILE HG2 H 0.691 0.03 1 1376 136 136 ILE C C 175.500 0.4 1 1377 136 136 ILE CA C 60.479 0.4 1 1378 136 136 ILE CB C 42.543 0.4 1 1379 136 136 ILE CD1 C 13.825 0.4 1 1380 136 136 ILE CG1 C 27.919 0.4 1 1381 136 136 ILE CG2 C 17.400 0.4 1 1382 136 136 ILE N N 118.125 0.4 1 1383 137 137 LYS H H 8.614 0.03 1 1384 137 137 LYS HA H 4.772 0.03 1 1385 137 137 LYS HB2 H 1.935 0.03 2 1386 137 137 LYS HB3 H 1.481 0.03 2 1387 137 137 LYS HD2 H 1.612 0.03 2 1388 137 137 LYS HE2 H 2.977 0.03 2 1389 137 137 LYS HE3 H 2.875 0.03 2 1390 137 137 LYS HG2 H 1.359 0.03 2 1391 137 137 LYS C C 173.362 0.4 1 1392 137 137 LYS CA C 54.715 0.4 1 1393 137 137 LYS CB C 34.255 0.4 1 1394 137 137 LYS CD C 29.430 0.4 1 1395 137 137 LYS CE C 42.160 0.4 1 1396 137 137 LYS CG C 25.285 0.4 1 1397 137 137 LYS N N 127.997 0.4 1 1398 138 138 GLY H H 8.635 0.03 1 1399 138 138 GLY HA2 H 3.443 0.03 2 1400 138 138 GLY HA3 H 3.801 0.03 2 1401 138 138 GLY C C 173.278 0.4 1 1402 138 138 GLY CA C 46.638 0.4 1 1403 138 138 GLY N N 114.561 0.4 1 1404 139 139 SER HA H 4.317 0.03 1 1405 139 139 SER HB2 H 3.904 0.03 2 1406 139 139 SER HB3 H 3.975 0.03 2 1407 139 139 SER CA C 60.073 0.4 1 1408 139 139 SER CB C 62.913 0.4 1 1409 141 141 LEU H H 5.863 0.03 1 1410 141 141 LEU HA H 3.994 0.03 1 1411 141 141 LEU HB2 H 0.212 0.03 2 1412 141 141 LEU HB3 H -0.279 0.03 2 1413 141 141 LEU HD1 H 0.512 0.03 2 1414 141 141 LEU HD2 H 0.231 0.03 2 1415 141 141 LEU C C 176.605 0.4 1 1416 141 141 LEU CA C 54.232 0.4 1 1417 141 141 LEU CB C 40.226 0.4 1 1418 141 141 LEU CD1 C 22.186 0.4 1 1419 141 141 LEU CD2 C 25.285 0.4 1 1420 141 141 LEU N N 119.471 0.4 1 1421 142 142 ASN H H 7.371 0.03 1 1422 142 142 ASN HA H 4.488 0.03 1 1423 142 142 ASN HB2 H 2.936 0.03 2 1424 142 142 ASN HB3 H 2.854 0.03 2 1425 142 142 ASN HD21 H 6.626 0.03 2 1426 142 142 ASN HD22 H 7.652 0.03 2 1427 142 142 ASN C C 177.459 0.4 1 1428 142 142 ASN CA C 54.819 0.4 1 1429 142 142 ASN CB C 37.220 0.4 1 1430 142 142 ASN N N 121.098 0.4 1 1431 142 142 ASN ND2 N 109.605 0.4 1 1432 143 143 GLY H H 9.763 0.03 1 1433 143 143 GLY HA2 H 4.200 0.03 2 1434 143 143 GLY HA3 H 4.030 0.03 2 1435 143 143 GLY C C 175.073 0.4 1 1436 143 143 GLY CA C 46.638 0.4 1 1437 143 143 GLY N N 113.901 0.4 1 1438 144 144 SER H H 7.828 0.03 1 1439 144 144 SER HA H 5.037 0.03 1 1440 144 144 SER HB2 H 3.798 0.03 2 1441 144 144 SER C C 174.319 0.4 1 1442 144 144 SER CA C 57.225 0.4 1 1443 144 144 SER CB C 65.197 0.4 1 1444 144 144 SER N N 115.206 0.4 1 1445 145 145 CYS H H 8.114 0.03 1 1446 145 145 CYS HA H 5.220 0.03 1 1447 145 145 CYS HB2 H 2.756 0.03 2 1448 145 145 CYS HB3 H 3.269 0.03 2 1449 145 145 CYS C C 176.270 0.4 1 1450 145 145 CYS CA C 61.104 0.4 1 1451 145 145 CYS CB C 28.129 0.4 1 1452 145 145 CYS N N 122.077 0.4 1 1453 146 146 GLY H H 8.790 0.03 1 1454 146 146 GLY HA2 H 3.616 0.03 2 1455 146 146 GLY C C 172.593 0.4 1 1456 146 146 GLY CA C 45.489 0.4 1 1457 146 146 GLY N N 119.600 0.4 1 1458 147 147 SER H H 8.282 0.03 1 1459 147 147 SER HA H 4.662 0.03 1 1460 147 147 SER HB2 H 3.718 0.03 2 1461 147 147 SER HB3 H 4.288 0.03 2 1462 147 147 SER HG H 5.755 0.03 1 1463 147 147 SER C C 177.344 0.4 1 1464 147 147 SER CA C 61.995 0.4 1 1465 147 147 SER CB C 63.800 0.4 1 1466 147 147 SER N N 115.345 0.4 1 1467 148 148 VAL H H 8.996 0.03 1 1468 148 148 VAL HA H 5.571 0.03 1 1469 148 148 VAL HB H 2.672 0.03 1 1470 148 148 VAL HG1 H 1.176 0.03 2 1471 148 148 VAL HG2 H 1.304 0.03 2 1472 148 148 VAL C C 174.934 0.4 1 1473 148 148 VAL CA C 59.632 0.4 1 1474 148 148 VAL CB C 36.005 0.4 1 1475 148 148 VAL CG1 C 23.104 0.4 1 1476 148 148 VAL CG2 C 19.954 0.4 1 1477 148 148 VAL N N 115.391 0.4 1 1478 149 149 GLY H H 9.549 0.03 1 1479 149 149 GLY HA2 H 6.303 0.03 2 1480 149 149 GLY HA3 H 3.620 0.03 2 1481 149 149 GLY C C 174.898 0.4 1 1482 149 149 GLY CA C 44.486 0.4 1 1483 149 149 GLY N N 107.063 0.4 1 1484 150 150 PHE H H 9.424 0.03 1 1485 150 150 PHE HA H 5.801 0.03 1 1486 150 150 PHE HB2 H 2.478 0.03 2 1487 150 150 PHE HB3 H 3.053 0.03 2 1488 150 150 PHE HD1 H 6.794 0.03 3 1489 150 150 PHE HE1 H 7.238 0.03 3 1490 150 150 PHE HZ H 7.086 0.03 1 1491 150 150 PHE C C 173.050 0.4 1 1492 150 150 PHE CA C 56.700 0.4 1 1493 150 150 PHE CB C 41.988 0.4 1 1494 150 150 PHE CD1 C 132.982 0.4 3 1495 150 150 PHE CE1 C 131.121 0.4 3 1496 150 150 PHE CZ C 128.914 0.4 1 1497 150 150 PHE N N 120.038 0.4 1 1498 151 151 ASN H H 8.473 0.03 1 1499 151 151 ASN HA H 5.117 0.03 1 1500 151 151 ASN HB2 H 2.753 0.03 2 1501 151 151 ASN HB3 H 2.590 0.03 2 1502 151 151 ASN HD21 H 7.912 0.03 2 1503 151 151 ASN HD22 H 7.476 0.03 2 1504 151 151 ASN C C 173.771 0.4 1 1505 151 151 ASN CA C 53.200 0.4 1 1506 151 151 ASN CB C 43.725 0.4 1 1507 151 151 ASN N N 116.748 0.4 1 1508 151 151 ASN ND2 N 113.868 0.4 1 1509 152 152 ILE H H 8.927 0.03 1 1510 152 152 ILE HA H 4.628 0.03 1 1511 152 152 ILE HB H 1.847 0.03 1 1512 152 152 ILE HD1 H 0.799 0.03 1 1513 152 152 ILE HG12 H 1.085 0.03 1 1514 152 152 ILE HG13 H 1.650 0.03 1 1515 152 152 ILE HG2 H 0.758 0.03 1 1516 152 152 ILE C C 174.827 0.4 1 1517 152 152 ILE CA C 60.855 0.4 1 1518 152 152 ILE CB C 38.743 0.4 1 1519 152 152 ILE CD1 C 13.057 0.4 1 1520 152 152 ILE CG1 C 27.876 0.4 1 1521 152 152 ILE CG2 C 17.375 0.4 1 1522 152 152 ILE N N 122.172 0.4 1 1523 153 153 ASP H H 8.376 0.03 1 1524 153 153 ASP HA H 4.846 0.03 1 1525 153 153 ASP HB2 H 2.540 0.03 2 1526 153 153 ASP HB3 H 2.654 0.03 2 1527 153 153 ASP C C 175.743 0.4 1 1528 153 153 ASP CA C 52.992 0.4 1 1529 153 153 ASP CB C 42.705 0.4 1 1530 153 153 ASP N N 129.046 0.4 1 1531 154 154 TYR H H 8.780 0.03 1 1532 154 154 TYR HA H 3.990 0.03 1 1533 154 154 TYR HB2 H 3.143 0.03 2 1534 154 154 TYR HD1 H 7.119 0.03 3 1535 154 154 TYR HE1 H 6.856 0.03 3 1536 154 154 TYR C C 174.439 0.4 1 1537 154 154 TYR CA C 60.735 0.4 1 1538 154 154 TYR CB C 36.218 0.4 1 1539 154 154 TYR CD1 C 133.289 0.4 3 1540 154 154 TYR N N 122.586 0.4 1 1541 155 155 ASP H H 8.422 0.03 1 1542 155 155 ASP HA H 4.396 0.03 1 1543 155 155 ASP HB2 H 2.708 0.03 2 1544 155 155 ASP HB3 H 2.443 0.03 2 1545 155 155 ASP C C 174.439 0.4 1 1546 155 155 ASP CA C 53.944 0.4 1 1547 155 155 ASP CB C 41.029 0.4 1 1548 155 155 ASP N N 120.156 0.4 1 1549 156 156 CYS H H 7.917 0.03 1 1550 156 156 CYS HA H 4.603 0.03 1 1551 156 156 CYS HB2 H 2.996 0.03 2 1552 156 156 CYS HB3 H 2.542 0.03 2 1553 156 156 CYS C C 173.824 0.4 1 1554 156 156 CYS CA C 57.377 0.4 1 1555 156 156 CYS CB C 29.223 0.4 1 1556 156 156 CYS N N 119.189 0.4 1 1557 157 157 VAL H H 9.047 0.03 1 1558 157 157 VAL HA H 4.080 0.03 1 1559 157 157 VAL HB H 1.754 0.03 1 1560 157 157 VAL HG1 H -0.197 0.03 2 1561 157 157 VAL HG2 H 0.627 0.03 2 1562 157 157 VAL C C 174.763 0.4 1 1563 157 157 VAL CA C 62.200 0.4 1 1564 157 157 VAL CB C 32.361 0.4 1 1565 157 157 VAL CG1 C 21.121 0.4 1 1566 157 157 VAL CG2 C 21.121 0.4 1 1567 157 157 VAL N N 130.386 0.4 1 1568 158 158 SER H H 9.083 0.03 1 1569 158 158 SER HA H 5.164 0.03 1 1570 158 158 SER HB2 H 3.640 0.03 2 1571 158 158 SER HB3 H 3.815 0.03 2 1572 158 158 SER C C 174.000 0.4 1 1573 158 158 SER CA C 56.218 0.4 1 1574 158 158 SER CB C 63.100 0.4 1 1575 158 158 SER N N 125.300 0.4 1 1576 159 159 PHE H H 9.249 0.03 1 1577 159 159 PHE HA H 5.045 0.03 1 1578 159 159 PHE HB2 H 3.338 0.03 2 1579 159 159 PHE HB3 H 3.103 0.03 2 1580 159 159 PHE HD1 H 7.394 0.03 3 1581 159 159 PHE HE1 H 7.154 0.03 3 1582 159 159 PHE HZ H 6.959 0.03 1 1583 159 159 PHE C C 176.100 0.4 1 1584 159 159 PHE CA C 59.976 0.4 1 1585 159 159 PHE CB C 40.895 0.4 1 1586 159 159 PHE CE1 C 129.521 0.4 3 1587 159 159 PHE CZ C 129.521 0.4 1 1588 159 159 PHE N N 126.000 0.4 1 1589 160 160 CYS H H 9.080 0.03 1 1590 160 160 CYS HA H 5.995 0.03 1 1591 160 160 CYS HB2 H 3.006 0.03 2 1592 160 160 CYS HB3 H 2.555 0.03 2 1593 160 160 CYS C C 173.338 0.4 1 1594 160 160 CYS CA C 55.087 0.4 1 1595 160 160 CYS CB C 33.694 0.4 1 1596 160 160 CYS N N 117.423 0.4 1 1597 161 161 TYR H H 7.701 0.03 1 1598 161 161 TYR HA H 5.549 0.03 1 1599 161 161 TYR HB2 H 2.477 0.03 2 1600 161 161 TYR HB3 H 2.124 0.03 2 1601 161 161 TYR HD1 H 6.767 0.03 3 1602 161 161 TYR HE2 H 6.573 0.03 3 1603 161 161 TYR C C 172.399 0.4 1 1604 161 161 TYR CA C 58.363 0.4 1 1605 161 161 TYR CB C 44.710 0.4 1 1606 161 161 TYR N N 126.807 0.4 1 1607 162 162 MET H H 8.582 0.03 1 1608 162 162 MET HA H 4.865 0.03 1 1609 162 162 MET HB2 H 1.449 0.03 2 1610 162 162 MET HB3 H 1.700 0.03 2 1611 162 162 MET HE H 1.893 0.03 1 1612 162 162 MET HG2 H 2.182 0.03 2 1613 162 162 MET CA C 54.770 0.4 1 1614 162 162 MET CB C 37.016 0.4 1 1615 162 162 MET CE C 16.753 0.4 1 1616 162 162 MET CG C 31.014 0.4 1 1617 162 162 MET N N 128.214 0.4 1 1618 163 163 HIS H H 9.204 0.03 1 1619 163 163 HIS HA H 4.228 0.03 1 1620 163 163 HIS HB2 H 3.017 0.03 2 1621 163 163 HIS HB3 H 3.231 0.03 2 1622 163 163 HIS HD2 H 6.599 0.03 1 1623 163 163 HIS HE1 H 7.051 0.03 1 1624 163 163 HIS CA C 58.618 0.4 1 1625 163 163 HIS CB C 33.416 0.4 1 1626 163 163 HIS N N 130.147 0.4 1 1627 164 164 HIS H H 8.582 0.03 1 1628 164 164 HIS HA H 4.931 0.03 1 1629 164 164 HIS HB2 H 3.166 0.03 2 1630 164 164 HIS HB3 H 3.103 0.03 2 1631 164 164 HIS HD2 H 6.889 0.03 1 1632 164 164 HIS C C 174.930 0.4 1 1633 164 164 HIS CA C 59.360 0.4 1 1634 164 164 HIS CB C 37.120 0.4 1 1635 164 164 HIS N N 124.408 0.4 1 1636 165 165 MET H H 8.151 0.03 1 1637 165 165 MET HA H 5.020 0.03 1 1638 165 165 MET HB2 H 2.081 0.03 2 1639 165 165 MET HB3 H 1.953 0.03 2 1640 165 165 MET HE H 1.919 0.03 1 1641 165 165 MET HG2 H 2.558 0.03 2 1642 165 165 MET HG3 H 2.446 0.03 2 1643 165 165 MET C C 173.365 0.4 1 1644 165 165 MET CA C 54.702 0.4 1 1645 165 165 MET CB C 35.738 0.4 1 1646 165 165 MET CE C 17.191 0.4 1 1647 165 165 MET CG C 31.292 0.4 1 1648 165 165 MET N N 114.543 0.4 1 1649 166 166 GLU H H 8.765 0.03 1 1650 166 166 GLU HA H 4.912 0.03 1 1651 166 166 GLU HB2 H 2.118 0.03 2 1652 166 166 GLU HB3 H 2.204 0.03 2 1653 166 166 GLU HG2 H 2.136 0.03 2 1654 166 166 GLU HG3 H 2.455 0.03 2 1655 166 166 GLU C C 175.900 0.4 1 1656 166 166 GLU CA C 55.464 0.4 1 1657 166 166 GLU CB C 30.956 0.4 1 1658 166 166 GLU CG C 36.200 0.4 1 1659 166 166 GLU N N 125.649 0.4 1 1660 167 167 LEU H H 8.888 0.03 1 1661 167 167 LEU HA H 4.682 0.03 1 1662 167 167 LEU HB2 H 1.584 0.03 2 1663 167 167 LEU HB3 H 1.542 0.03 2 1664 167 167 LEU HD1 H 0.796 0.03 2 1665 167 167 LEU HD2 H 0.505 0.03 2 1666 167 167 LEU HG H 1.486 0.03 1 1667 167 167 LEU C C 176.300 0.4 1 1668 167 167 LEU CA C 53.464 0.4 1 1669 167 167 LEU CB C 40.533 0.4 1 1670 167 167 LEU CD1 C 23.034 0.4 1 1671 167 167 LEU CD2 C 25.645 0.4 1 1672 167 167 LEU CG C 27.777 0.4 1 1673 167 167 LEU N N 127.726 0.4 1 1674 168 168 PRO HA H 4.453 0.03 1 1675 168 168 PRO HB2 H 1.958 0.03 2 1676 168 168 PRO HB3 H 2.460 0.03 2 1677 168 168 PRO HD2 H 3.888 0.03 2 1678 168 168 PRO HD3 H 3.742 0.03 2 1679 168 168 PRO HG2 H 2.124 0.03 2 1680 168 168 PRO C C 179.694 0.4 1 1681 168 168 PRO CA C 64.664 0.4 1 1682 168 168 PRO CB C 32.124 0.4 1 1683 168 168 PRO CD C 50.684 0.4 1 1684 168 168 PRO CG C 27.897 0.4 1 1685 169 169 THR H H 6.984 0.03 1 1686 169 169 THR HA H 4.184 0.03 1 1687 169 169 THR HB H 4.488 0.03 1 1688 169 169 THR HG2 H 1.220 0.03 1 1689 169 169 THR C C 175.540 0.4 1 1690 169 169 THR CA C 62.112 0.4 1 1691 169 169 THR CB C 68.754 0.4 1 1692 169 169 THR CG2 C 22.595 0.4 1 1693 169 169 THR N N 122.090 0.4 1 1694 170 170 GLY H H 8.296 0.03 1 1695 170 170 GLY HA2 H 3.857 0.03 2 1696 170 170 GLY HA3 H 4.058 0.03 2 1697 170 170 GLY C C 173.866 0.4 1 1698 170 170 GLY CA C 46.230 0.4 1 1699 170 170 GLY N N 110.186 0.4 1 1700 171 171 VAL H H 6.401 0.03 1 1701 171 171 VAL HA H 4.628 0.03 1 1702 171 171 VAL HB H 1.945 0.03 1 1703 171 171 VAL HG1 H 0.833 0.03 2 1704 171 171 VAL HG2 H 0.741 0.03 2 1705 171 171 VAL C C 173.856 0.4 1 1706 171 171 VAL CA C 59.730 0.4 1 1707 171 171 VAL CB C 34.287 0.4 1 1708 171 171 VAL CG1 C 21.928 0.4 1 1709 171 171 VAL CG2 C 19.100 0.4 1 1710 171 171 VAL N N 112.404 0.4 1 1711 172 172 HIS H H 8.647 0.03 1 1712 172 172 HIS HA H 5.462 0.03 1 1713 172 172 HIS HB2 H 3.153 0.03 2 1714 172 172 HIS HB3 H 2.800 0.03 2 1715 172 172 HIS HD2 H 6.775 0.03 1 1716 172 172 HIS HE1 H 7.531 0.03 1 1717 172 172 HIS CA C 57.070 0.4 1 1718 172 172 HIS CB C 35.693 0.4 1 1719 172 172 HIS N N 119.379 0.4 1 1720 173 173 ALA H H 9.410 0.03 1 1721 173 173 ALA HA H 5.403 0.03 1 1722 173 173 ALA HB H 1.129 0.03 1 1723 173 173 ALA C C 177.287 0.4 1 1724 173 173 ALA CA C 50.457 0.4 1 1725 173 173 ALA CB C 23.429 0.4 1 1726 173 173 ALA N N 125.789 0.4 1 1727 174 174 GLY H H 9.804 0.03 1 1728 174 174 GLY HA2 H 4.382 0.03 2 1729 174 174 GLY HA3 H 4.190 0.03 2 1730 174 174 GLY C C 170.554 0.4 1 1731 174 174 GLY CA C 46.300 0.4 1 1732 174 174 GLY N N 110.900 0.4 1 1733 175 175 THR H H 8.035 0.03 1 1734 175 175 THR HA H 4.600 0.03 1 1735 175 175 THR HB H 3.451 0.03 1 1736 175 175 THR HG2 H -0.873 0.03 1 1737 175 175 THR C C 174.230 0.4 1 1738 175 175 THR CA C 59.196 0.4 1 1739 175 175 THR CB C 73.209 0.4 1 1740 175 175 THR CG2 C 16.762 0.4 1 1741 175 175 THR N N 106.354 0.4 1 1742 176 176 ASP H H 7.239 0.03 1 1743 176 176 ASP HA H 4.554 0.03 1 1744 176 176 ASP HB2 H 3.456 0.03 2 1745 176 176 ASP HB3 H 2.371 0.03 2 1746 176 176 ASP C C 178.519 0.4 1 1747 176 176 ASP CA C 53.218 0.4 1 1748 176 176 ASP CB C 40.488 0.4 1 1749 176 176 ASP N N 117.980 0.4 1 1750 177 177 LEU H H 9.178 0.03 1 1751 177 177 LEU HA H 3.834 0.03 1 1752 177 177 LEU HB2 H 0.095 0.03 2 1753 177 177 LEU HB3 H 0.745 0.03 2 1754 177 177 LEU HD1 H 0.034 0.03 2 1755 177 177 LEU HD2 H 0.406 0.03 2 1756 177 177 LEU HG H 0.962 0.03 1 1757 177 177 LEU C C 175.876 0.4 1 1758 177 177 LEU CA C 52.712 0.4 1 1759 177 177 LEU CB C 36.070 0.4 1 1760 177 177 LEU CD1 C 21.534 0.4 1 1761 177 177 LEU CD2 C 23.333 0.4 1 1762 177 177 LEU CG C 28.333 0.4 1 1763 177 177 LEU N N 124.559 0.4 1 1764 178 178 GLU H H 7.630 0.03 1 1765 178 178 GLU HA H 4.156 0.03 1 1766 178 178 GLU HB2 H 2.081 0.03 2 1767 178 178 GLU HB3 H 1.856 0.03 2 1768 178 178 GLU HG2 H 2.114 0.03 2 1769 178 178 GLU HG3 H 2.183 0.03 2 1770 178 178 GLU C C 177.168 0.4 1 1771 178 178 GLU CA C 56.000 0.4 1 1772 178 178 GLU CB C 30.032 0.4 1 1773 178 178 GLU CG C 36.980 0.4 1 1774 178 178 GLU N N 114.398 0.4 1 1775 179 179 GLY H H 7.593 0.03 1 1776 179 179 GLY HA2 H 4.203 0.03 2 1777 179 179 GLY HA3 H 3.217 0.03 2 1778 179 179 GLY C C 173.250 0.4 1 1779 179 179 GLY CA C 46.500 0.4 1 1780 179 179 GLY N N 107.400 0.4 1 1781 180 180 LYS H H 8.276 0.03 1 1782 180 180 LYS HA H 4.514 0.03 1 1783 180 180 LYS HB2 H 1.600 0.03 2 1784 180 180 LYS HB3 H 1.719 0.03 2 1785 180 180 LYS HD2 H 1.589 0.03 2 1786 180 180 LYS HE2 H 2.892 0.03 2 1787 180 180 LYS HG2 H 1.276 0.03 2 1788 180 180 LYS HG3 H 1.181 0.03 2 1789 180 180 LYS C C 173.250 0.4 1 1790 180 180 LYS CA C 54.700 0.4 1 1791 180 180 LYS CB C 32.066 0.4 1 1792 180 180 LYS CD C 29.407 0.4 1 1793 180 180 LYS CE C 42.169 0.4 1 1794 180 180 LYS CG C 24.976 0.4 1 1795 180 180 LYS N N 122.503 0.4 1 1796 181 181 PHE H H 9.303 0.03 1 1797 181 181 PHE HA H 3.821 0.03 1 1798 181 181 PHE HB2 H 2.969 0.03 2 1799 181 181 PHE HB3 H 2.911 0.03 2 1800 181 181 PHE HD1 H 7.355 0.03 3 1801 181 181 PHE HE1 H 6.749 0.03 3 1802 181 181 PHE C C 178.551 0.4 1 1803 181 181 PHE CA C 61.157 0.4 1 1804 181 181 PHE CB C 39.075 0.4 1 1805 181 181 PHE CD1 C 133.098 0.4 3 1806 181 181 PHE N N 127.184 0.4 1 1807 182 182 TYR H H 8.828 0.03 1 1808 182 182 TYR HA H 4.531 0.03 1 1809 182 182 TYR HB2 H 3.341 0.03 2 1810 182 182 TYR HB3 H 3.491 0.03 2 1811 182 182 TYR HD1 H 7.123 0.03 3 1812 182 182 TYR HE1 H 7.284 0.03 3 1813 182 182 TYR C C 176.026 0.4 1 1814 182 182 TYR CA C 59.481 0.4 1 1815 182 182 TYR CB C 38.433 0.4 1 1816 182 182 TYR N N 122.974 0.4 1 1817 183 183 GLY H H 8.292 0.03 1 1818 183 183 GLY HA2 H 3.379 0.03 2 1819 183 183 GLY HA3 H 4.216 0.03 2 1820 183 183 GLY C C 172.376 0.4 1 1821 183 183 GLY CA C 44.976 0.4 1 1822 183 183 GLY N N 112.426 0.4 1 1823 184 184 PRO HA H 4.477 0.03 1 1824 184 184 PRO HB2 H 1.722 0.03 2 1825 184 184 PRO HB3 H 2.008 0.03 2 1826 184 184 PRO HD2 H 3.006 0.03 2 1827 184 184 PRO HD3 H 3.270 0.03 2 1828 184 184 PRO HG2 H 1.040 0.03 2 1829 184 184 PRO HG3 H 1.806 0.03 2 1830 184 184 PRO C C 175.544 0.4 1 1831 184 184 PRO CA C 63.300 0.4 1 1832 184 184 PRO CB C 29.973 0.4 1 1833 184 184 PRO CD C 49.430 0.4 1 1834 184 184 PRO CG C 26.373 0.4 1 1835 185 185 PHE H H 6.776 0.03 1 1836 185 185 PHE HA H 4.344 0.03 1 1837 185 185 PHE HB2 H 2.739 0.03 2 1838 185 185 PHE HB3 H 2.119 0.03 2 1839 185 185 PHE HD1 H 7.486 0.03 3 1840 185 185 PHE HE1 H 7.486 0.03 3 1841 185 185 PHE HZ H 7.374 0.03 1 1842 185 185 PHE C C 172.947 0.4 1 1843 185 185 PHE CA C 57.800 0.4 1 1844 185 185 PHE CB C 40.991 0.4 1 1845 185 185 PHE CD1 C 131.976 0.4 3 1846 185 185 PHE N N 120.802 0.4 1 1847 186 186 VAL H H 7.685 0.03 1 1848 186 186 VAL HA H 3.934 0.03 1 1849 186 186 VAL HB H 2.001 0.03 1 1850 186 186 VAL HG1 H 0.802 0.03 2 1851 186 186 VAL HG2 H 0.794 0.03 2 1852 186 186 VAL CA C 59.724 0.4 1 1853 186 186 VAL CB C 35.151 0.4 1 1854 186 186 VAL CG1 C 19.500 0.4 1 1855 186 186 VAL CG2 C 21.900 0.4 1 1856 186 186 VAL N N 112.923 0.4 1 1857 187 187 ASP H H 8.491 0.03 1 1858 187 187 ASP HA H 4.894 0.03 1 1859 187 187 ASP HB2 H 3.026 0.03 2 1860 187 187 ASP HB3 H 2.744 0.03 2 1861 187 187 ASP C C 174.655 0.4 1 1862 187 187 ASP CA C 52.205 0.4 1 1863 187 187 ASP CB C 37.982 0.4 1 1864 187 187 ASP N N 121.161 0.4 1 1865 188 188 ARG H H 7.808 0.03 1 1866 188 188 ARG HA H 4.594 0.03 1 1867 188 188 ARG HB2 H 1.925 0.03 2 1868 188 188 ARG HB3 H 1.820 0.03 2 1869 188 188 ARG HD2 H 3.238 0.03 2 1870 188 188 ARG HG2 H 1.525 0.03 2 1871 188 188 ARG C C 174.934 0.4 1 1872 188 188 ARG CA C 55.447 0.4 1 1873 188 188 ARG CB C 32.650 0.4 1 1874 188 188 ARG CD C 43.843 0.4 1 1875 188 188 ARG CG C 26.454 0.4 1 1876 188 188 ARG N N 118.245 0.4 1 1877 189 189 GLN H H 8.459 0.03 1 1878 189 189 GLN HA H 4.379 0.03 1 1879 189 189 GLN HB2 H 2.064 0.03 2 1880 189 189 GLN HB3 H 1.908 0.03 2 1881 189 189 GLN HE21 H 6.799 0.03 2 1882 189 189 GLN HE22 H 7.447 0.03 2 1883 189 189 GLN HG2 H 2.337 0.03 2 1884 189 189 GLN C C 175.776 0.4 1 1885 189 189 GLN CA C 56.656 0.4 1 1886 189 189 GLN CB C 29.249 0.4 1 1887 189 189 GLN CG C 33.852 0.4 1 1888 189 189 GLN N N 121.596 0.4 1 1889 189 189 GLN NE2 N 112.010 0.4 1 1890 190 190 THR H H 8.060 0.03 1 1891 190 190 THR HA H 4.372 0.03 1 1892 190 190 THR HB H 4.213 0.03 1 1893 190 190 THR HG2 H 1.198 0.03 1 1894 190 190 THR C C 174.213 0.4 1 1895 190 190 THR CA C 61.900 0.4 1 1896 190 190 THR CB C 70.232 0.4 1 1897 190 190 THR CG2 C 21.527 0.4 1 1898 190 190 THR N N 116.156 0.4 1 1899 191 191 ALA H H 8.300 0.03 1 1900 191 191 ALA HA H 4.345 0.03 1 1901 191 191 ALA HB H 1.411 0.03 1 1902 191 191 ALA C C 177.427 0.4 1 1903 191 191 ALA CA C 52.975 0.4 1 1904 191 191 ALA CB C 19.226 0.4 1 1905 191 191 ALA N N 126.313 0.4 1 1906 192 192 GLN H H 8.223 0.03 1 1907 192 192 GLN HA H 4.333 0.03 1 1908 192 192 GLN HB2 H 2.103 0.03 2 1909 192 192 GLN HB3 H 1.984 0.03 2 1910 192 192 GLN HE21 H 7.497 0.03 2 1911 192 192 GLN HE22 H 6.921 0.03 2 1912 192 192 GLN HG2 H 2.389 0.03 2 1913 192 192 GLN HG3 H 2.183 0.03 2 1914 192 192 GLN C C 175.704 0.4 1 1915 192 192 GLN CA C 55.914 0.4 1 1916 192 192 GLN CB C 29.780 0.4 1 1917 192 192 GLN CG C 33.894 0.4 1 1918 192 192 GLN N N 119.922 0.4 1 1919 192 192 GLN NE2 N 112.774 0.4 1 1920 193 193 ALA H H 8.310 0.03 1 1921 193 193 ALA HA H 4.304 0.03 1 1922 193 193 ALA HB H 1.379 0.03 1 1923 193 193 ALA C C 177.431 0.4 1 1924 193 193 ALA CA C 52.634 0.4 1 1925 193 193 ALA CB C 19.278 0.4 1 1926 193 193 ALA N N 126.200 0.4 1 1927 194 194 ALA H H 8.252 0.03 1 1928 194 194 ALA HA H 4.347 0.03 1 1929 194 194 ALA HB H 1.412 0.03 1 1930 194 194 ALA C C 177.410 0.4 1 1931 194 194 ALA CA C 52.850 0.4 1 1932 194 194 ALA CB C 19.300 0.4 1 1933 194 194 ALA N N 124.160 0.4 1 1934 195 195 GLY H H 8.349 0.03 1 1935 195 195 GLY HA2 H 4.015 0.03 2 1936 195 195 GLY C C 174.481 0.4 1 1937 195 195 GLY CA C 45.449 0.4 1 1938 195 195 GLY N N 108.705 0.4 1 1939 196 196 THR H H 8.000 0.03 1 1940 196 196 THR HA H 4.378 0.03 1 1941 196 196 THR HB H 4.301 0.03 1 1942 196 196 THR HG2 H 1.193 0.03 1 1943 196 196 THR C C 174.416 0.4 1 1944 196 196 THR CA C 62.015 0.4 1 1945 196 196 THR CB C 69.963 0.4 1 1946 196 196 THR CG2 C 21.505 0.4 1 1947 196 196 THR N N 113.431 0.4 1 1948 197 197 ASP H H 8.458 0.03 1 1949 197 197 ASP HA H 4.708 0.03 1 1950 197 197 ASP HB2 H 2.745 0.03 2 1951 197 197 ASP HB3 H 2.658 0.03 2 1952 197 197 ASP C C 176.391 0.4 1 1953 197 197 ASP CA C 54.715 0.4 1 1954 197 197 ASP CB C 41.174 0.4 1 1955 197 197 ASP N N 123.290 0.4 1 1956 198 198 THR H H 8.104 0.03 1 1957 198 198 THR HA H 4.419 0.03 1 1958 198 198 THR HB H 4.306 0.03 1 1959 198 198 THR HG2 H 1.193 0.03 1 1960 198 198 THR C C 174.157 0.4 1 1961 198 198 THR CA C 61.732 0.4 1 1962 198 198 THR CB C 69.970 0.4 1 1963 198 198 THR CG2 C 21.352 0.4 1 1964 198 198 THR N N 114.808 0.4 1 1965 199 199 THR H H 7.834 0.03 1 1966 199 199 THR HA H 4.155 0.03 1 1967 199 199 THR HB H 4.234 0.03 1 1968 199 199 THR HG2 H 1.172 0.03 1 1969 199 199 THR C C 179.273 0.4 1 1970 199 199 THR CA C 63.676 0.4 1 1971 199 199 THR CB C 70.710 0.4 1 1972 199 199 THR CG2 C 21.820 0.4 1 1973 199 199 THR N N 122.191 0.4 1 stop_ save_