data_16695 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Assignments for the HIV-1 Integrase Core Domain (residues 50-212) ; _BMRB_accession_number 16695 _BMRB_flat_file_name bmr16695.str _Entry_type original _Submission_date 2010-01-29 _Accession_date 2010-01-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignments for IN(50-212), Q53E C56S W131E F185K Q209E Variant in 40 mM MgCl2, pH 6.8' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fitzkee Nicholas C. . 2 Masse James E. . 3 Shen Yang . . 4 Davies David R. . 5 Bax Ad . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 158 "13C chemical shifts" 489 "15N chemical shifts" 158 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-09 update BMRB 'complete entry citation' 2010-05-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution conformation and dynamics of the HIV-1 integrase core domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20363759 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fitzkee Nicholas C. . 2 Masse James E. . 3 Shen Yang . . 4 Davies David R. . 5 Bax Ad . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18072 _Page_last 18084 _Year 2010 _Details . loop_ _Keyword AIDS HIV Integrase Retrovirus stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Integrase Core Domain Dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Integrase, chain 1' $Integrase_Core_Domain 'Integrase, chain 2' $Integrase_Core_Domain stop_ _System_molecular_weight 36200 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Integrase_Core_Domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Integrase_Core_Domain _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 166 _Mol_residue_sequence ; GSHMHGEVDSSPGIWQLDCT HLEGKVILVAVHVASGYIEA EVIPAETGQETAYFLLKLAG RWPVKTVHTDNGSNFTSTTV KAACEWAGIKQEFGIPYNPQ SQGVIESMNKELKKIIGQVR DQAEHLKTAVQMAVFIHNKK RKGGIGGYSAGERIVDIIAT DIETKE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 47 GLY 2 48 SER 3 49 HIS 4 50 MET 5 51 HIS 6 52 GLY 7 53 GLU 8 54 VAL 9 55 ASP 10 56 SER 11 57 SER 12 58 PRO 13 59 GLY 14 60 ILE 15 61 TRP 16 62 GLN 17 63 LEU 18 64 ASP 19 65 CYS 20 66 THR 21 67 HIS 22 68 LEU 23 69 GLU 24 70 GLY 25 71 LYS 26 72 VAL 27 73 ILE 28 74 LEU 29 75 VAL 30 76 ALA 31 77 VAL 32 78 HIS 33 79 VAL 34 80 ALA 35 81 SER 36 82 GLY 37 83 TYR 38 84 ILE 39 85 GLU 40 86 ALA 41 87 GLU 42 88 VAL 43 89 ILE 44 90 PRO 45 91 ALA 46 92 GLU 47 93 THR 48 94 GLY 49 95 GLN 50 96 GLU 51 97 THR 52 98 ALA 53 99 TYR 54 100 PHE 55 101 LEU 56 102 LEU 57 103 LYS 58 104 LEU 59 105 ALA 60 106 GLY 61 107 ARG 62 108 TRP 63 109 PRO 64 110 VAL 65 111 LYS 66 112 THR 67 113 VAL 68 114 HIS 69 115 THR 70 116 ASP 71 117 ASN 72 118 GLY 73 119 SER 74 120 ASN 75 121 PHE 76 122 THR 77 123 SER 78 124 THR 79 125 THR 80 126 VAL 81 127 LYS 82 128 ALA 83 129 ALA 84 130 CYS 85 131 GLU 86 132 TRP 87 133 ALA 88 134 GLY 89 135 ILE 90 136 LYS 91 137 GLN 92 138 GLU 93 139 PHE 94 140 GLY 95 141 ILE 96 142 PRO 97 143 TYR 98 144 ASN 99 145 PRO 100 146 GLN 101 147 SER 102 148 GLN 103 149 GLY 104 150 VAL 105 151 ILE 106 152 GLU 107 153 SER 108 154 MET 109 155 ASN 110 156 LYS 111 157 GLU 112 158 LEU 113 159 LYS 114 160 LYS 115 161 ILE 116 162 ILE 117 163 GLY 118 164 GLN 119 165 VAL 120 166 ARG 121 167 ASP 122 168 GLN 123 169 ALA 124 170 GLU 125 171 HIS 126 172 LEU 127 173 LYS 128 174 THR 129 175 ALA 130 176 VAL 131 177 GLN 132 178 MET 133 179 ALA 134 180 VAL 135 181 PHE 136 182 ILE 137 183 HIS 138 184 ASN 139 185 LYS 140 186 LYS 141 187 ARG 142 188 LYS 143 189 GLY 144 190 GLY 145 191 ILE 146 192 GLY 147 193 GLY 148 194 TYR 149 195 SER 150 196 ALA 151 197 GLY 152 198 GLU 153 199 ARG 154 200 ILE 155 201 VAL 156 202 ASP 157 203 ILE 158 204 ILE 159 205 ALA 160 206 THR 161 207 ASP 162 208 ILE 163 209 GLU 164 210 THR 165 211 LYS 166 212 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 1B92 "Mobility Of An Hiv-1 Integrase Active Site Loop Is Correlated With Catalytic Activity" 98.19 163 96.93 98.16 2.75e-111 PDB 1B9D "Mobility Of An Hiv-1 Integrase Active Site Loop Is Correlated With Catalytic Activity" 98.19 163 97.55 98.77 6.23e-112 PDB 1BHL "Cacodylated Catalytic Domain Of Hiv-1 Integrase" 90.96 151 97.35 97.35 1.22e-100 PDB 1BIS "Hiv-1 Integrase Core Domain" 98.19 166 98.16 99.39 1.32e-113 PDB 1BIU "Hiv-1 Integrase Core Domain Complexed With Mg++" 100.00 166 97.59 98.80 6.19e-115 PDB 1BIZ "Hiv-1 Integrase Core Domain" 100.00 166 98.19 99.40 3.01e-115 PDB 1ITG "Crystal Structure Of The Catalytic Domain Of Hiv-1 Integrase: Similarity To Other Polynucleotidyl Transferases" 100.00 166 97.59 98.80 2.99e-114 PDB 1QS4 "Core Domain Of Hiv-1 Integrase Complexed With Mg++ And 1-(5- Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone" 92.17 154 98.69 99.35 8.61e-106 PDB 2B4J "Structural Basis For The Recognition Between Hiv-1 Integrase And LedgfP75" 100.00 166 97.59 98.80 2.99e-114 PDB 2ITG "Catalytic Domain Of Hiv-1 Integrase: Ordered Active Site In The F185h Construct" 98.19 163 96.93 98.16 5.31e-111 PDB 3AO1 "Fragment-Based Approach To The Design Of Ligands Targeting A Novel Site In Hiv-1 Integrase" 98.19 163 96.93 98.77 3.24e-111 PDB 3AV9 "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVA "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVB "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVC "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVF "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 98.19 180 96.93 98.16 2.71e-110 PDB 3AVG "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVH "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVI "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVJ "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVK "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVL "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVM "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3AVN "Crystal Structures Of Novel Allosteric Peptide Inhibitors Of Hiv Integrase In The Ledgf Binding Site" 100.00 183 96.99 98.19 2.08e-112 PDB 3L3U "Crystal Structure Of The Hiv-1 Integrase Core Domain To 1.4a" 98.19 163 96.93 98.77 3.24e-111 PDB 3L3V "Structure Of Hiv-1 Integrase Core Domain In Complex With Sucrose" 98.19 163 96.93 98.77 3.24e-111 PDB 3NF6 "Structural Basis For A New Mechanism Of Inhibition Of Hiv Integrase Identified By Fragment Screening And Structure Based Design" 100.00 183 96.99 98.19 2.08e-112 PDB 3NF7 "Structural Basis For A New Mechanism Of Inhibition Of Hiv Integrase Identified By Fragment Screening And Structure Based Design" 100.00 183 96.99 98.19 2.08e-112 PDB 3NF8 "Structural Basis For A New Mechanism Of Inhibition Of Hiv Integrase Identified By Fragment Screening And Structure Based Design" 100.00 183 96.99 98.19 2.08e-112 PDB 3NF9 "Structural Basis For A New Mechanism Of Inhibition Of Hiv Integrase Identified By Fragment Screening And Structure Based Design" 100.00 183 96.99 98.19 2.08e-112 PDB 3NFA "Structural Basis For A New Mechanism Of Inhibition Of Hiv Integrase Identified By Fragment Screening And Structure Based Design" 100.00 183 96.99 98.19 2.08e-112 PDB 3OVN "Fragment-Based Approach To The Design Of Ligands Targeting A Novel Site On Hiv-1 Integrase" 98.19 163 96.93 98.77 3.24e-111 PDB 3VQ4 "Fragments Bound To Hiv-1 Integrase" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQ6 "Hiv-1 In Core Domain In Complex With (1-methyl-5-phenyl-1h-pyrazol-4- Yl)methanol" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQ7 "Hiv-1 In Core Domain In Complex With 4-(1h-pyrrol-1-yl)aniline" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQA "Hiv-1 In Core Domain In Complex With 1-benzothiophen-6-amine 1,1- Dioxide" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQB "Hiv-1 In Core Domain In Complex With 6-fluoro-4h-1,3-benzodioxine-8- Carboxylic Acid" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQC "Hiv-1 In Core Domain In Complex With (5-methyl-3-phenyl-1,2-oxazol-4- Yl)methanol" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQD "Hiv-1 In Core Domain In Complex With 5-methyl-3-phenyl-1,2-oxazole-4- Carboxylic Acid" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQP "Hiv-1 In Core Domain In Complex With 2,3-dihydro-1,4-benzodioxin-5- Ylmethanol" 95.18 158 97.47 98.73 1.23e-107 PDB 3VQQ "Hiv-1 Integrase Core Domain In Complex With 2,1,3-benzothiadiazol-4- Amine" 95.18 158 97.47 98.73 1.23e-107 PDB 3ZCM "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Integrase Identified By Fragment Screening And Structure Based Design" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSO "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Design" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSQ "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSR "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSV "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSW "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSX "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSY "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZSZ "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZT0 "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZT1 "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZT2 "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZT3 "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 3ZT4 "Small Molecule Inhibitors Of The Ledgf Site Of Hiv Type 1 Integrase Identified By Fragment Screening And Structure Based Drug D" 93.37 167 97.42 98.06 4.66e-104 PDB 4AH9 "Parallel Screening Of A Low Molecular Weight Compound Library: Do Differences In Methodology Affect Hit Identification" 100.00 183 96.99 98.19 2.08e-112 PDB 4AHR "Parallel Screening Of A Low Molecular Weight Compound Library: Do Differences In Methodology Affect Hit Identification" 100.00 183 96.99 98.19 2.08e-112 PDB 4AHS "Parallel Screening Of A Low Molecular Weight Compound Library: Do Differences In Methodology Affect Hit Identification" 100.00 183 96.99 98.19 2.08e-112 PDB 4AHT "Parallel Screening Of A Low Molecular Weight Compound Library: Do Differences In Methodology Affect Hit Identification" 100.00 183 96.99 98.19 2.08e-112 PDB 4AHU "Parallel Screening Of A Low Molecular Weight Compound Library: Do Differences In Methodology Affect Hit Identification" 100.00 183 96.99 98.19 2.08e-112 PDB 4AHV "Parallel Screening Of A Low Molecular Weight Compound Library: Do Differences In Methodology Affect Hit Identification" 100.00 183 96.99 98.19 2.08e-112 PDB 4CE9 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEA "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEB "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEC "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CED "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEE "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEF "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEO "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEQ "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CER "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CES "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CEZ "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CF0 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CF1 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CF2 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CF8 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CF9 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CFA "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CFB "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CFC "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CFD "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CGD "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CGF "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CGG "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CGH "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CGI "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CGJ "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CHN "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CHO "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CHP "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CHQ "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CHY "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CHZ "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CIE "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CIF "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CIG "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJ3 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJ4 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJ5 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJE "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJF "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJK "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJL "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJP "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJQ "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJR "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJS "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJT "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJU "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJV "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CJW "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CK1 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CK2 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4CK3 "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4DMN "Hiv-1 Integrase Catalytical Core Domain" 98.19 163 97.55 98.77 6.23e-112 PDB 4GVM "Hiv-1 Integrase Catalytic Core Domain A128t Mutant Complexed With Allosteric Inhibitor" 98.19 163 96.93 98.16 2.61e-111 PDB 4GW6 "Hiv-1 Integrase Catalytic Core Domain Complexed With Allosteric Inhibitor" 98.19 163 97.55 98.77 6.23e-112 PDB 4OVL "Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge" 100.00 183 96.99 98.19 2.08e-112 PDB 4Y1C "Cyclic Hexapeptide Cyc[ndpoppkid] In Complex With Hiv-1 Integrase Core Domain" 100.00 167 96.99 98.80 8.09e-114 PDB 4Y1D "Cyclic Hexapeptide Cyc[ndpoppkid] In Complex With Hiv-1 Integrase Core Domain" 100.00 167 96.99 98.80 8.09e-114 GB ABO92709 "pol protein [Human immunodeficiency virus 1]" 78.31 160 96.92 98.46 3.95e-85 GB AEM00300 "pol protein [Human immunodeficiency virus 1]" 57.23 95 98.95 98.95 3.13e-61 GB AEM00302 "pol protein, partial [Human immunodeficiency virus 1]" 57.23 95 98.95 98.95 3.13e-61 GB AEM00305 "pol protein, partial [Human immunodeficiency virus 1]" 57.23 95 98.95 98.95 3.13e-61 GB AEM00307 "pol protein, partial [Human immunodeficiency virus 1]" 57.23 95 98.95 98.95 3.13e-61 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant $Integrase_Core_Domain HIV 11676 Viruses . Lentivirus HIV-1 'Type 1 Virus, NL4-3' 'Q53E C56S W131E F185K Q209E' 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 $Integrase_Core_Domain 'recombinant technology' . Escherichia coli 'BL21 Star (DE3)' pET-15b 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 $Integrase_Core_Domain 300-700 uM '[U-13C; U-15N; U-2H]' HEPES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'magnesium chloride' 40 mM 'natural abundance' TCEP 2 mM 'natural abundance' 'sodium azide' 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller, Wutrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoLink _Saveframe_category software _Name AutoLink _Version . loop_ _Vendor _Address _Electronic_address 'Masse, Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_drx800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_bax600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HN(CA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 6.8 0.1 pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Indirect referencing according to Wishart, DS, et al. (1995) J. Biomol. NMR 6:135-140.' 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 carbons' ppm 0.0 na indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1.0 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.0 na direct . . . 1.0 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 'Proton and nitrogen chemical shifts have been corrected (46 Hz) to account for TROSY sequences used.' loop_ _Software_label $NMRPipe $SPARKY $CARA $AutoLink stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HN(CA)CB' '3D 1H-15N NOESY' 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 'Integrase, chain 1' _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 52 6 GLY H H 8.342 0.005 1 2 52 6 GLY C C 173.877 0.015 1 3 52 6 GLY CA C 44.714 0.070 1 4 52 6 GLY N N 109.961 0.009 1 5 53 7 GLU H H 8.296 0.005 1 6 53 7 GLU C C 176.527 0.014 1 7 53 7 GLU CA C 55.907 0.013 1 8 53 7 GLU CB C 29.006 0.097 1 9 53 7 GLU N N 120.571 0.028 1 10 54 8 VAL H H 8.151 0.005 1 11 54 8 VAL C C 175.693 0.029 1 12 54 8 VAL CA C 61.640 0.045 1 13 54 8 VAL CB C 31.914 0.016 1 14 54 8 VAL N N 120.419 0.030 1 15 55 9 ASP H H 8.370 0.005 1 16 55 9 ASP C C 175.752 0.010 1 17 55 9 ASP CA C 53.836 0.013 1 18 55 9 ASP CB C 40.379 0.010 1 19 55 9 ASP N N 124.042 0.034 1 20 56 10 SER H H 8.158 0.005 1 21 56 10 SER C C 174.068 0.010 1 22 56 10 SER CA C 57.201 0.014 1 23 56 10 SER CB C 62.921 0.010 1 24 56 10 SER N N 116.512 0.009 1 25 57 11 SER H H 8.218 0.005 1 26 57 11 SER C C 174.127 0.010 1 27 57 11 SER CA C 57.724 0.010 1 28 57 11 SER CB C 62.277 0.010 1 29 57 11 SER N N 118.121 0.008 1 30 58 12 PRO C C 177.507 0.022 1 31 58 12 PRO CA C 64.893 0.021 1 32 58 12 PRO CB C 30.820 0.084 1 33 59 13 GLY H H 8.442 0.005 1 34 59 13 GLY C C 174.645 0.010 1 35 59 13 GLY CA C 45.708 0.043 1 36 59 13 GLY N N 105.599 0.042 1 37 60 14 ILE H H 6.819 0.005 1 38 60 14 ILE C C 174.957 0.059 1 39 60 14 ILE CA C 61.537 0.013 1 40 60 14 ILE CB C 37.249 0.065 1 41 60 14 ILE N N 120.049 0.008 1 42 61 15 TRP H H 8.824 0.005 1 43 61 15 TRP C C 175.083 0.054 1 44 61 15 TRP CA C 55.389 0.013 1 45 61 15 TRP CB C 31.314 0.010 1 46 61 15 TRP N N 127.817 0.008 1 47 62 16 GLN H H 9.245 0.005 1 48 62 16 GLN C C 174.978 0.018 1 49 62 16 GLN CA C 53.698 0.025 1 50 62 16 GLN CB C 30.565 0.069 1 51 62 16 GLN N N 119.979 0.009 1 52 63 17 LEU H H 8.109 0.005 1 53 63 17 LEU C C 175.770 0.069 1 54 63 17 LEU CA C 53.395 0.127 1 55 63 17 LEU CB C 45.577 0.064 1 56 63 17 LEU N N 121.704 0.025 1 57 64 18 ASP H H 8.948 0.005 1 58 64 18 ASP C C 174.219 0.026 1 59 64 18 ASP CA C 53.352 0.032 1 60 64 18 ASP CB C 44.141 0.010 1 61 64 18 ASP N N 114.971 0.009 1 62 65 19 CYS H H 8.006 0.005 1 63 65 19 CYS C C 174.425 0.049 1 64 65 19 CYS CA C 57.330 0.058 1 65 65 19 CYS CB C 30.138 0.070 1 66 65 19 CYS N N 115.577 0.049 1 67 66 20 THR H H 9.284 0.005 1 68 66 20 THR C C 171.158 0.015 1 69 66 20 THR CA C 59.919 0.013 1 70 66 20 THR CB C 69.787 0.111 1 71 66 20 THR N N 120.112 0.008 1 72 67 21 HIS H H 8.014 0.005 1 73 67 21 HIS C C 174.709 0.075 1 74 67 21 HIS CA C 54.858 0.029 1 75 67 21 HIS CB C 31.913 0.017 1 76 67 21 HIS N N 121.458 0.008 1 77 68 22 LEU H H 8.289 0.005 1 78 68 22 LEU C C 175.202 0.048 1 79 68 22 LEU CA C 54.794 0.054 1 80 68 22 LEU CB C 45.612 0.070 1 81 68 22 LEU N N 123.516 0.008 1 82 69 23 GLU H H 9.244 0.005 1 83 69 23 GLU C C 175.914 0.048 1 84 69 23 GLU CA C 56.489 0.013 1 85 69 23 GLU CB C 26.599 0.061 1 86 69 23 GLU N N 121.069 0.017 1 87 70 24 GLY H H 8.725 0.005 1 88 70 24 GLY C C 174.192 0.010 1 89 70 24 GLY CA C 45.087 0.029 1 90 70 24 GLY N N 104.823 0.008 1 91 71 25 LYS H H 8.298 0.005 1 92 71 25 LYS C C 174.780 0.014 1 93 71 25 LYS CA C 53.512 0.013 1 94 71 25 LYS CB C 32.957 0.076 1 95 71 25 LYS N N 121.458 0.009 1 96 72 26 VAL H H 8.474 0.005 1 97 72 26 VAL C C 173.714 0.048 1 98 72 26 VAL CA C 60.975 0.017 1 99 72 26 VAL CB C 31.240 0.010 1 100 72 26 VAL N N 120.769 0.060 1 101 73 27 ILE H H 8.674 0.007 1 102 73 27 ILE C C 174.660 0.022 1 103 73 27 ILE CA C 59.011 0.015 1 104 73 27 ILE CB C 38.539 0.010 1 105 73 27 ILE N N 125.548 0.031 1 106 74 28 LEU H H 8.569 0.005 1 107 74 28 LEU CA C 53.566 0.010 1 108 74 28 LEU CB C 41.635 0.010 1 109 74 28 LEU N N 130.577 0.009 1 110 75 29 VAL C C 173.431 0.022 1 111 75 29 VAL CA C 60.562 0.017 1 112 75 29 VAL CB C 33.820 0.010 1 113 76 30 ALA H H 9.487 0.005 1 114 76 30 ALA C C 175.271 0.010 1 115 76 30 ALA CA C 49.352 0.043 1 116 76 30 ALA CB C 22.762 0.010 1 117 76 30 ALA N N 127.240 0.008 1 118 77 31 VAL H H 9.504 0.005 1 119 77 31 VAL C C 174.142 0.022 1 120 77 31 VAL CA C 58.435 0.022 1 121 77 31 VAL CB C 34.593 0.070 1 122 77 31 VAL N N 118.556 0.008 1 123 78 32 HIS H H 8.836 0.005 1 124 78 32 HIS C C 175.374 0.016 1 125 78 32 HIS CA C 55.777 0.013 1 126 78 32 HIS CB C 27.882 0.056 1 127 78 32 HIS N N 131.413 0.009 1 128 79 33 VAL H H 6.690 0.005 1 129 79 33 VAL C C 176.986 0.016 1 130 79 33 VAL CA C 66.416 0.043 1 131 79 33 VAL CB C 30.010 0.040 1 132 79 33 VAL N N 127.628 0.008 1 133 80 34 ALA H H 8.502 0.005 1 134 80 34 ALA C C 177.532 0.031 1 135 80 34 ALA CA C 53.512 0.013 1 136 80 34 ALA CB C 17.897 0.010 1 137 80 34 ALA N N 117.091 0.008 1 138 81 35 SER H H 7.151 0.005 1 139 81 35 SER C C 175.339 0.058 1 140 81 35 SER CA C 58.612 0.029 1 141 81 35 SER CB C 64.336 0.063 1 142 81 35 SER N N 107.844 0.009 1 143 82 36 GLY H H 8.481 0.005 1 144 82 36 GLY C C 172.635 0.036 1 145 82 36 GLY CA C 45.385 0.043 1 146 82 36 GLY N N 111.820 0.016 1 147 83 37 TYR H H 8.131 0.005 1 148 83 37 TYR C C 173.546 0.028 1 149 83 37 TYR CA C 58.445 0.011 1 150 83 37 TYR CB C 38.749 0.010 1 151 83 37 TYR N N 123.192 0.008 1 152 84 38 ILE H H 7.913 0.008 1 153 84 38 ILE C C 174.142 0.022 1 154 84 38 ILE CA C 58.159 0.077 1 155 84 38 ILE CB C 41.517 0.164 1 156 84 38 ILE N N 122.808 0.127 1 157 85 39 GLU H H 8.737 0.005 1 158 85 39 GLU C C 173.982 0.010 1 159 85 39 GLU CA C 55.566 0.027 1 160 85 39 GLU CB C 32.918 0.010 1 161 85 39 GLU N N 117.347 0.009 1 162 86 40 ALA H H 8.311 0.005 1 163 86 40 ALA C C 176.078 0.018 1 164 86 40 ALA CA C 50.599 0.015 1 165 86 40 ALA CB C 22.615 0.086 1 166 86 40 ALA N N 120.427 0.008 1 167 87 41 GLU H H 8.546 0.005 1 168 87 41 GLU C C 174.892 0.020 1 169 87 41 GLU CA C 55.702 0.049 1 170 87 41 GLU CB C 33.609 0.076 1 171 87 41 GLU N N 115.559 0.024 1 172 88 42 VAL H H 8.270 0.005 1 173 88 42 VAL C C 176.133 0.025 1 174 88 42 VAL CA C 62.287 0.045 1 175 88 42 VAL CB C 31.004 0.010 1 176 88 42 VAL N N 123.512 0.009 1 177 89 43 ILE H H 8.692 0.005 1 178 89 43 ILE C C 174.451 0.010 1 179 89 43 ILE CA C 57.466 0.010 1 180 89 43 ILE CB C 38.392 0.010 1 181 89 43 ILE N N 123.256 0.008 1 182 90 44 PRO C C 175.825 0.022 1 183 90 44 PRO CA C 64.250 0.017 1 184 90 44 PRO CB C 31.055 0.086 1 185 91 45 ALA H H 6.915 0.005 1 186 91 45 ALA C C 175.007 0.010 1 187 91 45 ALA CA C 50.600 0.013 1 188 91 45 ALA CB C 21.645 0.080 1 189 91 45 ALA N N 113.884 0.008 1 190 92 46 GLU H H 9.027 0.005 1 191 92 46 GLU C C 175.183 0.018 1 192 92 46 GLU CA C 54.295 0.010 1 193 92 46 GLU CB C 27.798 0.075 1 194 92 46 GLU N N 124.286 0.008 1 195 93 47 THR H H 7.618 0.005 1 196 93 47 THR C C 177.880 0.010 1 197 93 47 THR CA C 58.242 0.010 1 198 93 47 THR CB C 71.877 0.010 1 199 93 47 THR N N 108.805 0.008 1 200 94 48 GLY C C 175.458 0.010 1 201 94 48 GLY CA C 46.774 0.021 1 202 95 49 GLN H H 8.922 0.005 1 203 95 49 GLN C C 178.995 0.022 1 204 95 49 GLN CA C 59.528 0.033 1 205 95 49 GLN CB C 27.537 0.084 1 206 95 49 GLN N N 120.879 0.009 1 207 96 50 GLU H H 7.368 0.005 1 208 96 50 GLU C C 179.780 0.021 1 209 96 50 GLU CA C 57.715 0.014 1 210 96 50 GLU CB C 28.591 0.111 1 211 96 50 GLU N N 115.998 0.009 1 212 97 51 THR H H 7.910 0.012 1 213 97 51 THR C C 174.919 0.022 1 214 97 51 THR CA C 66.095 0.034 1 215 97 51 THR CB C 67.050 0.202 1 216 97 51 THR N N 117.401 0.054 1 217 98 52 ALA H H 8.897 0.005 1 218 98 52 ALA C C 177.828 0.029 1 219 98 52 ALA CA C 55.001 0.013 1 220 98 52 ALA CB C 17.284 0.107 1 221 98 52 ALA N N 123.835 0.008 1 222 99 53 TYR H H 7.408 0.005 1 223 99 53 TYR C C 176.135 0.028 1 224 99 53 TYR CA C 60.572 0.010 1 225 99 53 TYR CB C 36.816 0.034 1 226 99 53 TYR N N 116.445 0.019 1 227 100 54 PHE H H 7.429 0.005 1 228 100 54 PHE C C 177.482 0.039 1 229 100 54 PHE CA C 61.154 0.010 1 230 100 54 PHE CB C 39.234 0.075 1 231 100 54 PHE N N 117.280 0.013 1 232 101 55 LEU H H 8.428 0.005 1 233 101 55 LEU C C 177.658 0.010 1 234 101 55 LEU CA C 57.340 0.074 1 235 101 55 LEU CB C 41.680 0.010 1 236 101 55 LEU N N 119.402 0.009 1 237 102 56 LEU H H 8.211 0.007 1 238 102 56 LEU C C 179.868 0.040 1 239 102 56 LEU CA C 57.336 0.010 1 240 102 56 LEU CB C 40.903 0.086 1 241 102 56 LEU N N 118.034 0.030 1 242 103 57 LYS H H 7.425 0.006 1 243 103 57 LYS C C 178.847 0.010 1 244 103 57 LYS CA C 58.963 0.028 1 245 103 57 LYS CB C 30.958 0.025 1 246 103 57 LYS N N 119.100 0.045 1 247 104 58 LEU H H 7.658 0.005 1 248 104 58 LEU C C 178.333 0.010 1 249 104 58 LEU CA C 57.628 0.045 1 250 104 58 LEU CB C 41.732 0.041 1 251 104 58 LEU N N 121.002 0.023 1 252 105 59 ALA H H 8.475 0.005 1 253 105 59 ALA C C 178.295 0.023 1 254 105 59 ALA CA C 52.860 0.019 1 255 105 59 ALA CB C 17.209 0.010 1 256 105 59 ALA N N 116.257 0.008 1 257 106 60 GLY H H 7.652 0.005 1 258 106 60 GLY C C 173.993 0.038 1 259 106 60 GLY CA C 45.945 0.021 1 260 106 60 GLY N N 101.548 0.008 1 261 107 61 ARG H H 7.368 0.005 1 262 107 61 ARG C C 174.513 0.034 1 263 107 61 ARG CA C 56.515 0.043 1 264 107 61 ARG CB C 30.384 0.123 1 265 107 61 ARG N N 121.769 0.025 1 266 108 62 TRP H H 7.540 0.005 1 267 108 62 TRP C C 174.791 0.010 1 268 108 62 TRP CA C 52.289 0.010 1 269 108 62 TRP N N 116.770 0.008 1 270 109 63 PRO C C 176.553 0.032 1 271 109 63 PRO CA C 61.425 0.048 1 272 109 63 PRO CB C 27.773 0.086 1 273 110 64 VAL H H 9.224 0.005 1 274 110 64 VAL C C 174.717 0.015 1 275 110 64 VAL CA C 62.774 0.010 1 276 110 64 VAL CB C 30.823 0.047 1 277 110 64 VAL N N 131.028 0.008 1 278 111 65 LYS H H 9.033 0.005 1 279 111 65 LYS C C 177.169 0.030 1 280 111 65 LYS CA C 56.036 0.013 1 281 111 65 LYS CB C 33.147 0.069 1 282 111 65 LYS N N 125.624 0.024 1 283 112 66 THR H H 7.968 0.005 1 284 112 66 THR C C 173.050 0.020 1 285 112 66 THR CA C 60.825 0.013 1 286 112 66 THR CB C 72.141 0.103 1 287 112 66 THR N N 116.737 0.030 1 288 113 67 VAL H H 8.811 0.005 1 289 113 67 VAL C C 173.496 0.032 1 290 113 67 VAL CA C 58.172 0.013 1 291 113 67 VAL CB C 33.186 0.070 1 292 113 67 VAL N N 120.094 0.051 1 293 114 68 HIS H H 9.091 0.005 1 294 114 68 HIS C C 174.879 0.021 1 295 114 68 HIS CA C 53.849 0.057 1 296 114 68 HIS CB C 31.038 0.068 1 297 114 68 HIS N N 126.788 0.009 1 298 115 69 THR H H 8.144 0.014 1 299 115 69 THR C C 173.095 0.026 1 300 115 69 THR CA C 59.220 0.035 1 301 115 69 THR CB C 71.982 0.058 1 302 115 69 THR N N 113.518 0.059 1 303 116 70 ASP H H 8.783 0.005 1 304 116 70 ASP C C 174.589 0.019 1 305 116 70 ASP CA C 52.159 0.010 1 306 116 70 ASP CB C 39.677 0.111 1 307 116 70 ASP N N 117.875 0.028 1 308 117 71 ASN H H 7.857 0.005 1 309 117 71 ASN C C 175.992 0.016 1 310 117 71 ASN CA C 52.316 0.078 1 311 117 71 ASN CB C 37.122 0.079 1 312 117 71 ASN N N 111.827 0.008 1 313 118 72 GLY H H 9.061 0.005 1 314 118 72 GLY C C 175.745 0.010 1 315 118 72 GLY CA C 46.077 0.010 1 316 118 72 GLY N N 108.736 0.024 1 317 119 73 SER C C 175.551 0.010 1 318 119 73 SER CA C 60.735 0.032 1 319 119 73 SER CB C 62.004 0.086 1 320 120 74 ASN H H 8.663 0.010 1 321 120 74 ASN C C 175.959 0.018 1 322 120 74 ASN CA C 55.971 0.013 1 323 120 74 ASN CB C 34.120 0.136 1 324 120 74 ASN N N 115.168 0.008 1 325 121 75 PHE H H 7.467 0.005 1 326 121 75 PHE C C 177.168 0.031 1 327 121 75 PHE CA C 60.054 0.010 1 328 121 75 PHE CB C 38.377 0.104 1 329 121 75 PHE N N 118.018 0.038 1 330 122 76 THR H H 7.871 0.009 1 331 122 76 THR C C 174.178 0.055 1 332 122 76 THR CA C 61.231 0.048 1 333 122 76 THR CB C 68.150 0.105 1 334 122 76 THR N N 108.329 0.100 1 335 123 77 SER H H 6.755 0.005 1 336 123 77 SER C C 176.456 0.010 1 337 123 77 SER CA C 57.660 0.010 1 338 123 77 SER CB C 64.300 0.010 1 339 123 77 SER N N 114.836 0.026 1 340 125 79 THR C C 177.039 0.010 1 341 125 79 THR CA C 65.286 0.017 1 342 125 79 THR CB C 67.866 0.086 1 343 126 80 VAL H H 7.279 0.005 1 344 126 80 VAL C C 177.110 0.021 1 345 126 80 VAL CA C 66.649 0.013 1 346 126 80 VAL CB C 30.607 0.070 1 347 126 80 VAL N N 123.350 0.123 1 348 127 81 LYS H H 7.809 0.005 1 349 127 81 LYS C C 178.934 0.029 1 350 127 81 LYS CA C 59.527 0.012 1 351 127 81 LYS CB C 31.040 0.164 1 352 127 81 LYS N N 123.045 0.031 1 353 128 82 ALA H H 8.282 0.005 1 354 128 82 ALA C C 180.772 0.043 1 355 128 82 ALA CA C 54.489 0.010 1 356 128 82 ALA CB C 17.488 0.128 1 357 128 82 ALA N N 119.427 0.033 1 358 129 83 ALA H H 7.593 0.005 1 359 129 83 ALA C C 179.311 0.015 1 360 129 83 ALA CA C 54.845 0.032 1 361 129 83 ALA CB C 16.938 0.010 1 362 129 83 ALA N N 122.362 0.064 1 363 130 84 CYS H H 8.499 0.007 1 364 130 84 CYS C C 177.479 0.050 1 365 130 84 CYS CA C 64.711 0.010 1 366 130 84 CYS CB C 24.783 0.119 1 367 130 84 CYS N N 115.162 0.144 1 368 131 85 GLU H H 8.645 0.005 1 369 131 85 GLU C C 179.569 0.021 1 370 131 85 GLU CA C 58.882 0.015 1 371 131 85 GLU CB C 28.149 0.028 1 372 131 85 GLU N N 120.066 0.080 1 373 132 86 TRP H H 8.242 0.005 1 374 132 86 TRP C C 177.696 0.017 1 375 132 86 TRP CA C 62.060 0.010 1 376 132 86 TRP CB C 28.261 0.069 1 377 132 86 TRP N N 121.216 0.037 1 378 133 87 ALA H H 8.035 0.005 1 379 133 87 ALA C C 176.858 0.016 1 380 133 87 ALA CA C 51.468 0.043 1 381 133 87 ALA CB C 18.424 0.080 1 382 133 87 ALA N N 115.741 0.009 1 383 134 88 GLY H H 7.778 0.005 1 384 134 88 GLY C C 174.329 0.015 1 385 134 88 GLY CA C 46.459 0.013 1 386 134 88 GLY N N 110.022 0.016 1 387 135 89 ILE H H 8.719 0.005 1 388 135 89 ILE C C 175.368 0.036 1 389 135 89 ILE CA C 60.268 0.043 1 390 135 89 ILE CB C 40.153 0.013 1 391 135 89 ILE N N 121.337 0.031 1 392 136 90 LYS H H 8.539 0.005 1 393 136 90 LYS C C 174.709 0.010 1 394 136 90 LYS CA C 54.884 0.035 1 395 136 90 LYS CB C 32.090 0.067 1 396 136 90 LYS N N 128.459 0.008 1 397 137 91 GLN H H 8.659 0.005 1 398 137 91 GLN C C 175.033 0.010 1 399 137 91 GLN CA C 54.546 0.015 1 400 137 91 GLN CB C 31.076 0.070 1 401 137 91 GLN N N 124.413 0.008 1 402 138 92 GLU H H 8.470 0.005 1 403 138 92 GLU C C 174.431 0.043 1 404 138 92 GLU CA C 53.951 0.017 1 405 138 92 GLU CB C 31.038 0.038 1 406 138 92 GLU N N 123.901 0.008 1 407 139 93 PHE H H 8.531 0.005 1 408 139 93 PHE C C 177.122 0.029 1 409 139 93 PHE CA C 56.411 0.029 1 410 139 93 PHE CB C 39.604 0.057 1 411 139 93 PHE N N 121.201 0.008 1 412 140 94 GLY H H 8.621 0.005 1 413 140 94 GLY C C 173.532 0.011 1 414 140 94 GLY CA C 44.492 0.045 1 415 140 94 GLY N N 110.085 0.024 1 416 141 95 ILE H H 8.345 0.005 1 417 141 95 ILE C C 174.839 0.010 1 418 141 95 ILE CA C 58.372 0.010 1 419 141 95 ILE CB C 37.138 0.010 1 420 141 95 ILE N N 122.608 0.023 1 421 142 96 PRO C C 176.148 0.022 1 422 142 96 PRO CA C 62.827 0.017 1 423 142 96 PRO CB C 30.587 0.086 1 424 143 97 TYR H H 8.106 0.005 1 425 143 97 TYR C C 175.108 0.050 1 426 143 97 TYR CA C 57.719 0.013 1 427 143 97 TYR CB C 37.208 0.115 1 428 143 97 TYR N N 119.210 0.009 1 429 144 98 ASN H H 7.975 0.005 1 430 144 98 ASN C C 173.609 0.010 1 431 144 98 ASN CA C 50.542 0.010 1 432 144 98 ASN CB C 38.096 0.010 1 433 144 98 ASN N N 120.561 0.008 1 434 145 99 PRO C C 177.868 0.049 1 435 145 99 PRO CA C 64.099 0.032 1 436 145 99 PRO CB C 31.055 0.086 1 437 146 100 GLN H H 8.204 0.005 1 438 146 100 GLN C C 176.768 0.062 1 439 146 100 GLN CA C 56.560 0.010 1 440 146 100 GLN CB C 27.796 0.072 1 441 146 100 GLN N N 116.374 0.022 1 442 147 101 SER H H 7.865 0.005 1 443 147 101 SER C C 174.660 0.022 1 444 147 101 SER CA C 58.469 0.045 1 445 147 101 SER CB C 62.818 0.270 1 446 147 101 SER N N 114.491 0.036 1 447 148 102 GLN H H 8.091 0.005 1 448 148 102 GLN C C 176.717 0.027 1 449 148 102 GLN CA C 56.101 0.013 1 450 148 102 GLN CB C 27.882 0.056 1 451 148 102 GLN N N 120.880 0.009 1 452 149 103 GLY H H 8.377 0.005 1 453 149 103 GLY C C 175.332 0.048 1 454 149 103 GLY CA C 45.488 0.013 1 455 149 103 GLY N N 108.977 0.032 1 456 150 104 VAL H H 7.957 0.005 1 457 150 104 VAL C C 178.312 0.052 1 458 150 104 VAL CA C 64.850 0.035 1 459 150 104 VAL CB C 30.605 0.069 1 460 150 104 VAL N N 121.203 0.008 1 461 151 105 ILE H H 8.059 0.005 1 462 151 105 ILE C C 176.316 0.010 1 463 151 105 ILE CA C 62.696 0.016 1 464 151 105 ILE CB C 36.253 0.010 1 465 151 105 ILE N N 120.237 0.009 1 466 152 106 GLU H H 8.119 0.005 1 467 152 106 GLU C C 179.473 0.045 1 468 152 106 GLU CA C 59.078 0.013 1 469 152 106 GLU CB C 27.792 0.069 1 470 152 106 GLU N N 121.896 0.035 1 471 153 107 SER H H 7.884 0.005 1 472 153 107 SER C C 177.248 0.022 1 473 153 107 SER CA C 60.936 0.028 1 474 153 107 SER CB C 62.096 0.071 1 475 153 107 SER N N 114.332 0.008 1 476 154 108 MET H H 8.270 0.005 1 477 154 108 MET C C 177.780 0.010 1 478 154 108 MET CA C 56.753 0.040 1 479 154 108 MET CB C 29.951 0.092 1 480 154 108 MET N N 121.936 0.048 1 481 155 109 ASN H H 8.612 0.005 1 482 155 109 ASN C C 177.953 0.020 1 483 155 109 ASN CA C 55.808 0.047 1 484 155 109 ASN CB C 37.151 0.151 1 485 155 109 ASN N N 119.788 0.009 1 486 156 110 LYS H H 7.533 0.005 1 487 156 110 LYS C C 179.486 0.010 1 488 156 110 LYS CA C 59.394 0.015 1 489 156 110 LYS CB C 31.040 0.164 1 490 156 110 LYS N N 118.511 0.047 1 491 157 111 GLU H H 7.941 0.005 1 492 157 111 GLU C C 178.547 0.018 1 493 157 111 GLU CA C 58.508 0.035 1 494 157 111 GLU CB C 27.734 0.184 1 495 157 111 GLU N N 121.075 0.008 1 496 158 112 LEU H H 8.789 0.005 1 497 158 112 LEU C C 178.718 0.010 1 498 158 112 LEU CA C 57.719 0.013 1 499 158 112 LEU CB C 40.218 0.069 1 500 158 112 LEU N N 119.531 0.009 1 501 159 113 LYS H H 7.922 0.005 1 502 159 113 LYS C C 179.064 0.017 1 503 159 113 LYS CA C 60.372 0.013 1 504 159 113 LYS CB C 31.019 0.010 1 505 159 113 LYS N N 115.619 0.014 1 506 160 114 LYS H H 7.763 0.005 1 507 160 114 LYS C C 179.456 0.015 1 508 160 114 LYS CA C 58.948 0.013 1 509 160 114 LYS CB C 30.924 0.010 1 510 160 114 LYS N N 121.053 0.050 1 511 161 115 ILE H H 8.183 0.005 1 512 161 115 ILE C C 178.930 0.022 1 513 161 115 ILE CA C 64.643 0.013 1 514 161 115 ILE CB C 37.359 0.010 1 515 161 115 ILE N N 120.430 0.009 1 516 162 116 ILE H H 8.750 0.005 1 517 162 116 ILE C C 177.766 0.022 1 518 162 116 ILE CA C 65.497 0.057 1 519 162 116 ILE CB C 36.718 0.031 1 520 162 116 ILE N N 119.457 0.028 1 521 163 117 GLY H H 7.744 0.005 1 522 163 117 GLY C C 175.983 0.014 1 523 163 117 GLY CA C 46.498 0.045 1 524 163 117 GLY N N 102.965 0.008 1 525 164 118 GLN H H 7.717 0.005 1 526 164 118 GLN C C 178.246 0.067 1 527 164 118 GLN CA C 57.576 0.054 1 528 164 118 GLN CB C 27.765 0.010 1 529 164 118 GLN N N 119.401 0.009 1 530 165 119 VAL H H 7.660 0.005 1 531 165 119 VAL C C 177.349 0.125 1 532 165 119 VAL CA C 60.507 0.010 1 533 165 119 VAL CB C 32.012 0.069 1 534 165 119 VAL N N 109.983 0.037 1 535 166 120 ARG H H 7.765 0.005 1 536 166 120 ARG C C 177.121 0.031 1 537 166 120 ARG CA C 57.719 0.013 1 538 166 120 ARG CB C 27.766 0.060 1 539 166 120 ARG N N 122.294 0.008 1 540 167 121 ASP H H 8.383 0.005 1 541 167 121 ASP C C 177.113 0.014 1 542 167 121 ASP CA C 54.509 0.029 1 543 167 121 ASP CB C 38.987 0.092 1 544 167 121 ASP N N 113.746 0.020 1 545 168 122 GLN H H 8.179 0.005 1 546 168 122 GLN C C 174.749 0.048 1 547 168 122 GLN CA C 55.493 0.056 1 548 168 122 GLN CB C 27.846 0.010 1 549 168 122 GLN N N 117.666 0.015 1 550 169 123 ALA H H 7.519 0.005 1 551 169 123 ALA C C 176.258 0.037 1 552 169 123 ALA CA C 50.238 0.043 1 553 169 123 ALA CB C 21.435 0.010 1 554 169 123 ALA N N 120.815 0.009 1 555 170 124 GLU H H 8.409 0.005 1 556 170 124 GLU C C 177.190 0.039 1 557 170 124 GLU CA C 58.146 0.045 1 558 170 124 GLU CB C 28.899 0.100 1 559 170 124 GLU N N 120.036 0.024 1 560 171 125 HIS H H 7.869 0.005 1 561 171 125 HIS C C 176.133 0.010 1 562 171 125 HIS CA C 54.748 0.010 1 563 171 125 HIS CB C 32.051 0.010 1 564 171 125 HIS N N 115.836 0.038 1 565 172 126 LEU C C 178.607 0.022 1 566 172 126 LEU CA C 57.607 0.048 1 567 172 126 LEU CB C 39.117 0.010 1 568 173 127 LYS H H 9.429 0.005 1 569 173 127 LYS C C 178.380 0.057 1 570 173 127 LYS CA C 59.550 0.018 1 571 173 127 LYS CB C 29.516 0.010 1 572 173 127 LYS N N 115.612 0.009 1 573 174 128 THR H H 7.059 0.005 1 574 174 128 THR C C 175.538 0.010 1 575 174 128 THR CA C 66.151 0.017 1 576 174 128 THR CB C 67.385 0.062 1 577 174 128 THR N N 117.668 0.009 1 578 175 129 ALA H H 7.525 0.005 1 579 175 129 ALA C C 178.895 0.042 1 580 175 129 ALA CA C 54.548 0.013 1 581 175 129 ALA CB C 17.444 0.065 1 582 175 129 ALA N N 124.532 0.028 1 583 176 130 VAL H H 8.566 0.005 1 584 176 130 VAL C C 176.695 0.037 1 585 176 130 VAL CA C 66.519 0.013 1 586 176 130 VAL CB C 30.533 0.108 1 587 176 130 VAL N N 115.221 0.022 1 588 177 131 GLN H H 7.061 0.005 1 589 177 131 GLN C C 180.196 0.023 1 590 177 131 GLN CA C 56.230 0.116 1 591 177 131 GLN CB C 25.637 0.010 1 592 177 131 GLN N N 114.008 0.008 1 593 178 132 MET H H 8.253 0.005 1 594 178 132 MET C C 176.911 0.022 1 595 178 132 MET CA C 59.141 0.015 1 596 178 132 MET CB C 32.280 0.105 1 597 178 132 MET N N 120.312 0.010 1 598 179 133 ALA H H 8.146 0.005 1 599 179 133 ALA C C 178.856 0.010 1 600 179 133 ALA CA C 54.535 0.029 1 601 179 133 ALA CB C 19.236 0.031 1 602 179 133 ALA N N 120.808 0.024 1 603 180 134 VAL H H 8.313 0.005 1 604 180 134 VAL C C 176.725 0.018 1 605 180 134 VAL CA C 66.843 0.013 1 606 180 134 VAL CB C 31.067 0.064 1 607 180 134 VAL N N 119.336 0.103 1 608 181 135 PHE H H 7.895 0.005 1 609 181 135 PHE C C 176.597 0.017 1 610 181 135 PHE CA C 61.588 0.029 1 611 181 135 PHE CB C 38.042 0.101 1 612 181 135 PHE N N 119.064 0.130 1 613 182 136 ILE H H 8.698 0.005 1 614 182 136 ILE C C 179.219 0.061 1 615 182 136 ILE CA C 64.643 0.013 1 616 182 136 ILE CB C 37.404 0.069 1 617 182 136 ILE N N 118.430 0.029 1 618 183 137 HIS H H 8.823 0.005 1 619 183 137 HIS C C 177.668 0.010 1 620 183 137 HIS CA C 60.359 0.062 1 621 183 137 HIS CB C 28.874 0.135 1 622 183 137 HIS N N 116.833 0.009 1 623 184 138 ASN H H 8.948 0.005 1 624 184 138 ASN C C 177.159 0.032 1 625 184 138 ASN CA C 54.930 0.022 1 626 184 138 ASN CB C 37.377 0.063 1 627 184 138 ASN N N 116.513 0.008 1 628 185 139 LYS H H 7.893 0.005 1 629 185 139 LYS C C 177.761 0.018 1 630 185 139 LYS CA C 54.748 0.129 1 631 185 139 LYS CB C 31.059 0.061 1 632 185 139 LYS N N 114.522 0.008 1 633 186 140 LYS H H 7.159 0.005 1 634 186 140 LYS C C 176.537 0.032 1 635 186 140 LYS CA C 56.877 0.013 1 636 186 140 LYS CB C 31.055 0.086 1 637 186 140 LYS N N 120.619 0.016 1 638 187 141 ARG H H 8.732 0.005 1 639 187 141 ARG C C 176.174 0.023 1 640 187 141 ARG CA C 55.977 0.010 1 641 187 141 ARG CB C 29.403 0.064 1 642 187 141 ARG N N 126.920 0.008 1 643 188 142 LYS H H 8.033 0.005 1 644 188 142 LYS C C 176.765 0.086 1 645 188 142 LYS CA C 55.966 0.014 1 646 188 142 LYS CB C 32.051 0.010 1 647 188 142 LYS N N 124.545 0.010 1 648 189 143 GLY H H 8.520 0.005 1 649 189 143 GLY C C 174.515 0.010 1 650 189 143 GLY CA C 44.671 0.060 1 651 189 143 GLY N N 110.342 0.010 1 652 190 144 GLY H H 8.107 0.005 1 653 190 144 GLY C C 174.521 0.041 1 654 190 144 GLY CA C 44.236 0.056 1 655 190 144 GLY N N 108.484 0.008 1 656 191 145 ILE H H 8.245 0.005 1 657 191 145 ILE C C 177.485 0.035 1 658 191 145 ILE CA C 62.060 0.010 1 659 191 145 ILE CB C 36.669 0.065 1 660 191 145 ILE N N 121.384 0.038 1 661 192 146 GLY H H 8.653 0.005 1 662 192 146 GLY C C 174.651 0.014 1 663 192 146 GLY CA C 44.735 0.095 1 664 192 146 GLY N N 113.141 0.039 1 665 193 147 GLY H H 7.888 0.005 1 666 193 147 GLY C C 173.221 0.010 1 667 193 147 GLY CA C 44.473 0.077 1 668 193 147 GLY N N 108.110 0.015 1 669 194 148 TYR H H 7.731 0.005 1 670 194 148 TYR C C 176.456 0.010 1 671 194 148 TYR CA C 55.977 0.010 1 672 194 148 TYR CB C 39.468 0.078 1 673 194 148 TYR N N 117.281 0.012 1 674 195 149 SER H H 8.813 0.005 1 675 195 149 SER C C 175.298 0.014 1 676 195 149 SER CA C 56.054 0.055 1 677 195 149 SER CB C 65.521 0.061 1 678 195 149 SER N N 117.797 0.008 1 679 196 150 ALA H H 9.850 0.005 1 680 196 150 ALA C C 179.730 0.042 1 681 196 150 ALA CA C 55.493 0.045 1 682 196 150 ALA CB C 16.054 0.010 1 683 196 150 ALA N N 125.634 0.008 1 684 197 151 GLY H H 8.969 0.005 1 685 197 151 GLY C C 175.882 0.015 1 686 197 151 GLY CA C 46.226 0.043 1 687 197 151 GLY N N 102.323 0.008 1 688 198 152 GLU H H 7.504 0.005 1 689 198 152 GLU C C 178.265 0.078 1 690 198 152 GLU CA C 57.680 0.043 1 691 198 152 GLU CB C 28.924 0.071 1 692 198 152 GLU N N 119.923 0.017 1 693 199 153 ARG H H 8.647 0.005 1 694 199 153 ARG C C 178.397 0.010 1 695 199 153 ARG CA C 58.405 0.045 1 696 199 153 ARG CB C 29.121 0.118 1 697 199 153 ARG N N 119.468 0.008 1 698 200 154 ILE H H 8.307 0.005 1 699 200 154 ILE C C 175.565 0.038 1 700 200 154 ILE CA C 65.930 0.022 1 701 200 154 ILE CB C 34.295 0.010 1 702 200 154 ILE N N 117.216 0.012 1 703 201 155 VAL H H 6.149 0.005 1 704 201 155 VAL C C 176.602 0.015 1 705 201 155 VAL CA C 66.243 0.030 1 706 201 155 VAL CB C 30.107 0.170 1 707 201 155 VAL N N 119.134 0.008 1 708 202 156 ASP H H 7.831 0.005 1 709 202 156 ASP C C 179.051 0.022 1 710 202 156 ASP CA C 57.194 0.015 1 711 202 156 ASP CB C 41.580 0.073 1 712 202 156 ASP N N 118.586 0.029 1 713 203 157 ILE H H 8.522 0.005 1 714 203 157 ILE C C 178.935 0.018 1 715 203 157 ILE CA C 64.635 0.010 1 716 203 157 ILE CB C 37.441 0.071 1 717 203 157 ILE N N 119.608 0.026 1 718 204 158 ILE H H 8.350 0.005 1 719 204 158 ILE C C 178.165 0.010 1 720 204 158 ILE CA C 63.814 0.035 1 721 204 158 ILE CB C 35.772 0.078 1 722 204 158 ILE N N 119.945 0.134 1 723 205 159 ALA H H 8.819 0.005 1 724 205 159 ALA C C 180.152 0.015 1 725 205 159 ALA CA C 54.613 0.013 1 726 205 159 ALA CB C 17.299 0.093 1 727 205 159 ALA N N 122.296 0.009 1 728 206 160 THR H H 7.888 0.005 1 729 206 160 THR C C 175.292 0.030 1 730 206 160 THR CA C 64.526 0.035 1 731 206 160 THR CB C 68.776 0.077 1 732 206 160 THR N N 112.181 0.039 1 733 207 161 ASP H H 7.728 0.005 1 734 207 161 ASP C C 177.052 0.029 1 735 207 161 ASP CA C 55.648 0.013 1 736 207 161 ASP CB C 41.586 0.071 1 737 207 161 ASP N N 122.601 0.026 1 738 208 162 ILE H H 7.935 0.005 1 739 208 162 ILE C C 177.088 0.022 1 740 208 162 ILE CA C 62.572 0.013 1 741 208 162 ILE CB C 37.406 0.070 1 742 208 162 ILE N N 118.454 0.029 1 743 209 163 GLU H H 8.014 0.005 1 744 209 163 GLU C C 176.982 0.015 1 745 209 163 GLU CA C 56.683 0.013 1 746 209 163 GLU CB C 29.019 0.086 1 747 209 163 GLU N N 121.908 0.008 1 748 210 164 THR H H 8.047 0.005 1 749 210 164 THR C C 174.521 0.014 1 750 210 164 THR CA C 61.977 0.029 1 751 210 164 THR CB C 68.835 0.123 1 752 210 164 THR N N 114.586 0.008 1 753 211 165 LYS H H 8.146 0.005 1 754 211 165 LYS C C 175.621 0.014 1 755 211 165 LYS CA C 55.777 0.013 1 756 211 165 LYS CB C 32.014 0.070 1 757 211 165 LYS N N 124.157 0.008 1 758 212 166 GLU H H 7.971 0.005 1 759 212 166 GLU C C 181.115 0.010 1 760 212 166 GLU CA C 57.595 0.010 1 761 212 166 GLU CB C 30.031 0.010 1 762 212 166 GLU N N 126.848 0.024 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Proton and nitrogen chemical shifts have been corrected (46 Hz) to account for TROSY sequences used.' loop_ _Software_label $NMRPipe $SPARKY $CARA $AutoLink stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D HN(COCA)CB' '3D HN(CA)CB' '3D 1H-15N NOESY' 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 'Integrase, chain 1' _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 1 204 158 ILE C C 175.889 0.022 1 2 204 158 ILE CA C 60.428 0.021 1 3 204 158 ILE CB C 37.385 0.084 1 4 205 159 ALA H H 8.316 0.005 1 5 205 159 ALA C C 177.610 0.010 1 6 205 159 ALA CA C 52.030 0.010 1 7 205 159 ALA CB C 18.415 0.070 1 8 205 159 ALA N N 128.002 0.024 1 9 206 160 THR H H 8.060 0.005 1 10 206 160 THR C C 174.227 0.010 1 11 206 160 THR CA C 61.342 0.013 1 12 206 160 THR CB C 68.947 0.170 1 13 206 160 THR N N 112.852 0.008 1 14 207 161 ASP H H 8.316 0.005 1 15 207 161 ASP C C 176.010 0.011 1 16 207 161 ASP CA C 53.886 0.019 1 17 207 161 ASP CB C 40.392 0.095 1 18 207 161 ASP N N 122.294 0.008 1 19 208 162 ILE H H 7.981 0.005 1 20 208 162 ILE C C 176.198 0.010 1 21 208 162 ILE CA C 60.777 0.031 1 22 208 162 ILE CB C 37.582 0.090 1 23 208 162 ILE N N 120.109 0.008 1 24 209 163 GLU H H 8.409 0.005 1 25 209 163 GLU C C 176.488 0.036 1 26 209 163 GLU CA C 56.042 0.010 1 27 209 163 GLU CB C 29.229 0.083 1 28 209 163 GLU N N 124.284 0.008 1 29 210 164 THR H H 8.185 0.005 1 30 210 164 THR C C 174.224 0.045 1 31 210 164 THR CA C 61.407 0.013 1 32 210 164 THR CB C 68.923 0.208 1 33 210 164 THR N N 116.240 0.030 1 34 211 165 LYS H H 8.356 0.005 1 35 211 165 LYS C C 175.538 0.028 1 36 211 165 LYS CA C 55.704 0.014 1 37 211 165 LYS CB C 32.014 0.070 1 38 211 165 LYS N N 124.479 0.008 1 39 212 166 GLU H H 8.021 0.005 1 40 212 166 GLU C C 181.050 0.010 1 41 212 166 GLU CA C 57.530 0.010 1 42 212 166 GLU CB C 30.031 0.010 1 43 212 166 GLU N N 127.174 0.008 1 stop_ save_