data_27825 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignments of RNase H domain bound to ZW566 ; _BMRB_accession_number 27825 _BMRB_flat_file_name bmr27825.str _Entry_type original _Submission_date 2019-03-05 _Accession_date 2019-03-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xi Zhaoyong . . 2 Ishima Rieko . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "13C chemical shifts" 126 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-22 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27826 'Backbone chemical shift assignments of RNase H domain bound to YLC2-155' stop_ _Original_release_date 2019-03-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Determinants of Active-Site Inhibitor Interaction with HIV-1 RNase H ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31577424 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xi Zhaoyong . . 2 Wang Zhengqiang . . 3 Sarafianos Stefan G. . 4 Myshakina Nataliya S. . 5 Ishima Rieko . . stop_ _Journal_abbreviation 'ACS Infect. Dis.' _Journal_name_full 'ACS infectious diseases' _Journal_volume 5 _Journal_issue 11 _Journal_ISSN 2373-8227 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1963 _Page_last 1974 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name RNH_Mg_ZW566 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HIV-1_RNH $HIV-1_RNH Mg2+ $entity_MG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; There is a third part of the assembly with the following information: ZW566: N-(4-Fluorobenzyl)-1-(hydroxy)-4-(ethylamino)-1,2,3,6-tetrahydro-2,6-dioxopyrimidine-5-carboxamide This is refered to as compound 38 in the following paper: Tang, J., Liu, F., Nagy, E., Miller, L., Kirby, K. A., Wilson, D. J., Wu, B., Sarafianos, S. G., Parniak, M. A., and Wang, Z. (2016) 3-Hydroxypyrimidine-2,4-diones as Selective Active Site Inhibitors of HIV Reverse Transcriptase-Associated RNase H: Design, Synthesis, and Biochemical Evaluations, J Med Chem 59, 2648-2659. ; save_ ######################## # Monomeric polymers # ######################## save_HIV-1_RNH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIV-1_RNH _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; YQLEKEPIIGAETFYVDGAA NRETKLGKAGYVTDRGRQKV VPLTDTTNQKTELQAIHLAL QDSGLEVNIVTDSQYALGII QAQPDKSESELVSQIIEQLI KKEKVYLAWVPAHKGIGGNE QVDKLVSAGIRKVL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 GLN 3 3 LEU 4 4 GLU 5 5 LYS 6 6 GLU 7 7 PRO 8 8 ILE 9 9 ILE 10 10 GLY 11 11 ALA 12 12 GLU 13 13 THR 14 14 PHE 15 15 TYR 16 16 VAL 17 17 ASP 18 18 GLY 19 19 ALA 20 20 ALA 21 21 ASN 22 22 ARG 23 23 GLU 24 24 THR 25 25 LYS 26 26 LEU 27 27 GLY 28 28 LYS 29 29 ALA 30 30 GLY 31 31 TYR 32 32 VAL 33 33 THR 34 34 ASP 35 35 ARG 36 36 GLY 37 37 ARG 38 38 GLN 39 39 LYS 40 40 VAL 41 41 VAL 42 42 PRO 43 43 LEU 44 44 THR 45 45 ASP 46 46 THR 47 47 THR 48 48 ASN 49 49 GLN 50 50 LYS 51 51 THR 52 52 GLU 53 53 LEU 54 54 GLN 55 55 ALA 56 56 ILE 57 57 HIS 58 58 LEU 59 59 ALA 60 60 LEU 61 61 GLN 62 62 ASP 63 63 SER 64 64 GLY 65 65 LEU 66 66 GLU 67 67 VAL 68 68 ASN 69 69 ILE 70 70 VAL 71 71 THR 72 72 ASP 73 73 SER 74 74 GLN 75 75 TYR 76 76 ALA 77 77 LEU 78 78 GLY 79 79 ILE 80 80 ILE 81 81 GLN 82 82 ALA 83 83 GLN 84 84 PRO 85 85 ASP 86 86 LYS 87 87 SER 88 88 GLU 89 89 SER 90 90 GLU 91 91 LEU 92 92 VAL 93 93 SER 94 94 GLN 95 95 ILE 96 96 ILE 97 97 GLU 98 98 GLN 99 99 LEU 100 100 ILE 101 101 LYS 102 102 LYS 103 103 GLU 104 104 LYS 105 105 VAL 106 106 TYR 107 107 LEU 108 108 ALA 109 109 TRP 110 110 VAL 111 111 PRO 112 112 ALA 113 113 HIS 114 114 LYS 115 115 GLY 116 116 ILE 117 117 GLY 118 118 GLY 119 119 ASN 120 120 GLU 121 121 GLN 122 122 VAL 123 123 ASP 124 124 LYS 125 125 LEU 126 126 VAL 127 127 SER 128 128 ALA 129 129 GLY 130 130 ILE 131 131 ARG 132 132 LYS 133 133 VAL 134 134 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'MAGNESIUM ION' _BMRB_code MG _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HIV-1_RNH HIV-1 11676 Viruses . Lentivirus HIV-1 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 $HIV-1_RNH 'recombinant technology' . Escherichia coli . pET 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 $HIV-1_RNH 0.1 mM '[U-100% 13C; U-100% 15N]' $entity_MG 20 mM 'natural abundance' ZW566 0.3 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' Bis-Tris 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ 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_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address 'Vranken, W.F. et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.07 . M pH 7.0 . pH pressure 1 . atm temperature 293 . 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' '3D HNCA' '3D HNCACB' 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 HIV-1_RNH _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 TYR CA C 56.343 0.000 1 2 2 2 GLN H H 8.479 0.003 1 3 2 2 GLN CA C 54.327 0.000 1 4 2 2 GLN N N 120.650 0.052 1 5 3 3 LEU H H 8.621 0.000 1 6 3 3 LEU CA C 53.905 0.003 1 7 3 3 LEU N N 125.432 0.023 1 8 4 4 GLU H H 9.070 0.002 1 9 4 4 GLU CA C 55.523 0.025 1 10 4 4 GLU N N 122.898 0.023 1 11 5 5 LYS H H 8.931 0.002 1 12 5 5 LYS CA C 56.831 0.026 1 13 5 5 LYS N N 119.251 0.010 1 14 6 6 GLU H H 7.537 0.002 1 15 6 6 GLU CA C 53.109 0.000 1 16 6 6 GLU N N 118.133 0.033 1 17 7 7 PRO CA C 62.156 0.000 1 18 8 8 ILE H H 9.253 0.002 1 19 8 8 ILE CA C 60.880 0.049 1 20 8 8 ILE N N 124.378 0.006 1 21 9 9 ILE H H 8.629 0.003 1 22 9 9 ILE CA C 62.802 0.001 1 23 9 9 ILE N N 131.999 0.003 1 24 10 10 GLY H H 8.929 0.002 1 25 10 10 GLY N N 115.289 0.016 1 26 11 11 ALA H H 7.127 0.008 1 27 11 11 ALA CA C 50.403 0.005 1 28 11 11 ALA N N 122.188 0.040 1 29 12 12 GLU H H 8.882 0.001 1 30 12 12 GLU CA C 57.476 0.015 1 31 12 12 GLU N N 125.991 0.010 1 32 13 13 THR H H 9.151 0.001 1 33 13 13 THR CA C 61.980 0.002 1 34 13 13 THR N N 123.091 0.011 1 35 14 14 PHE H H 9.428 0.002 1 36 14 14 PHE CA C 55.920 0.006 1 37 14 14 PHE N N 126.966 0.007 1 38 15 15 TYR H H 9.402 0.002 1 39 15 15 TYR CA C 57.645 0.000 1 40 15 15 TYR N N 124.433 0.003 1 41 16 16 VAL H H 7.942 0.002 1 42 16 16 VAL CA C 58.405 0.020 1 43 16 16 VAL N N 113.636 0.039 1 44 17 17 ASP H H 8.311 0.002 1 45 17 17 ASP CA C 54.446 0.040 1 46 17 17 ASP N N 116.558 0.030 1 47 18 18 GLY H H 7.576 0.001 1 48 18 18 GLY N N 104.456 0.034 1 49 19 19 ALA H H 8.556 0.001 1 50 19 19 ALA CA C 52.086 0.042 1 51 19 19 ALA N N 122.449 0.029 1 52 20 20 ALA H H 8.335 0.001 1 53 20 20 ALA CA C 50.514 0.000 1 54 20 20 ALA N N 120.415 0.019 1 55 21 21 ASN H H 8.714 0.001 1 56 21 21 ASN CA C 52.234 0.000 1 57 21 21 ASN N N 121.601 0.035 1 58 23 23 GLU H H 8.407 0.002 1 59 23 23 GLU CA C 59.032 0.000 1 60 23 23 GLU N N 117.739 0.018 1 61 24 24 THR H H 8.143 0.001 1 62 24 24 THR CA C 61.912 0.018 1 63 24 24 THR N N 108.125 0.050 1 64 25 25 LYS H H 8.100 0.003 1 65 25 25 LYS CA C 58.167 0.023 1 66 25 25 LYS N N 115.633 0.013 1 67 26 26 LEU H H 7.467 0.003 1 68 26 26 LEU CA C 54.076 0.026 1 69 26 26 LEU N N 117.524 0.060 1 70 27 27 GLY H H 8.245 0.003 1 71 27 27 GLY CA C 46.352 0.004 1 72 27 27 GLY N N 105.367 0.022 1 73 28 28 LYS H H 9.172 0.001 1 74 28 28 LYS CA C 55.923 0.034 1 75 28 28 LYS N N 119.783 0.023 1 76 29 29 ALA H H 8.325 0.002 1 77 29 29 ALA CA C 50.164 0.090 1 78 29 29 ALA N N 120.363 0.022 1 79 30 30 GLY H H 8.333 0.002 1 80 30 30 GLY CA C 47.049 0.032 1 81 30 30 GLY N N 106.050 0.058 1 82 31 31 TYR H H 8.422 0.001 1 83 31 31 TYR CA C 55.311 0.000 1 84 31 31 TYR N N 110.618 0.042 1 85 32 32 VAL H H 8.926 0.002 1 86 32 32 VAL CA C 61.087 0.024 1 87 32 32 VAL N N 114.026 0.007 1 88 33 33 THR H H 9.022 0.002 1 89 33 33 THR CA C 57.387 0.007 1 90 33 33 THR N N 114.333 0.025 1 91 34 34 ASP H H 9.211 0.002 1 92 34 34 ASP CA C 54.589 0.000 1 93 34 34 ASP N N 120.706 0.019 1 94 35 35 ARG H H 8.122 0.002 1 95 35 35 ARG CA C 55.173 0.035 1 96 35 35 ARG N N 118.455 0.015 1 97 36 36 GLY H H 7.908 0.002 1 98 36 36 GLY N N 107.802 0.022 1 99 37 37 ARG H H 7.269 0.000 1 100 37 37 ARG CA C 56.141 0.005 1 101 37 37 ARG N N 117.729 0.005 1 102 38 38 GLN H H 8.511 0.002 1 103 38 38 GLN CA C 54.706 0.003 1 104 38 38 GLN N N 116.732 0.010 1 105 39 39 LYS H H 7.898 0.002 1 106 39 39 LYS CA C 56.706 0.012 1 107 39 39 LYS N N 122.593 0.013 1 108 40 40 VAL H H 8.170 0.003 1 109 40 40 VAL CA C 60.079 0.006 1 110 40 40 VAL N N 122.517 0.007 1 111 41 41 VAL H H 9.268 0.003 1 112 41 41 VAL CA C 57.416 0.000 1 113 41 41 VAL N N 123.884 0.006 1 114 42 42 PRO CA C 61.824 0.000 1 115 43 43 LEU H H 8.533 0.001 1 116 43 43 LEU CA C 53.819 0.005 1 117 43 43 LEU N N 121.902 0.003 1 118 44 44 THR H H 8.204 0.002 1 119 44 44 THR CA C 60.094 0.000 1 120 44 44 THR N N 112.631 0.005 1 121 45 45 ASP H H 8.568 0.000 1 122 45 45 ASP CA C 55.015 0.045 1 123 45 45 ASP N N 122.413 0.011 1 124 46 46 THR H H 9.043 0.002 1 125 46 46 THR CA C 59.897 0.027 1 126 46 46 THR N N 114.752 0.018 1 127 47 47 THR H H 8.174 0.002 1 128 47 47 THR CA C 58.571 0.000 1 129 47 47 THR N N 109.562 0.021 1 130 49 49 GLN CA C 59.625 0.000 1 131 50 50 LYS H H 7.454 0.001 1 132 50 50 LYS CA C 60.793 0.000 1 133 50 50 LYS N N 117.721 0.019 1 134 51 51 THR H H 8.416 0.001 1 135 51 51 THR CA C 66.399 0.003 1 136 51 51 THR N N 110.473 0.011 1 137 52 52 GLU H H 7.314 0.000 1 138 52 52 GLU CA C 58.918 0.034 1 139 52 52 GLU N N 121.499 0.009 1 140 53 53 LEU H H 7.456 0.001 1 141 53 53 LEU CA C 57.649 0.046 1 142 53 53 LEU N N 118.335 0.026 1 143 54 54 GLN H H 8.984 0.003 1 144 54 54 GLN CA C 58.741 0.014 1 145 54 54 GLN N N 119.583 0.035 1 146 55 55 ALA H H 8.267 0.001 1 147 55 55 ALA CA C 55.763 0.005 1 148 55 55 ALA N N 122.915 0.010 1 149 56 56 ILE H H 7.268 0.002 1 150 56 56 ILE CA C 66.236 0.006 1 151 56 56 ILE N N 116.914 0.021 1 152 57 57 HIS H H 8.279 0.002 1 153 57 57 HIS CA C 60.924 0.013 1 154 57 57 HIS N N 119.137 0.019 1 155 58 58 LEU H H 8.213 0.002 1 156 58 58 LEU CA C 57.722 0.000 1 157 58 58 LEU N N 119.182 0.026 1 158 59 59 ALA H H 7.670 0.002 1 159 59 59 ALA CA C 53.903 0.005 1 160 59 59 ALA N N 118.540 0.010 1 161 60 60 LEU H H 7.911 0.002 1 162 60 60 LEU CA C 57.562 0.007 1 163 60 60 LEU N N 116.622 0.021 1 164 61 61 GLN H H 8.154 0.002 1 165 61 61 GLN CA C 58.970 0.035 1 166 61 61 GLN N N 117.947 0.038 1 167 62 62 ASP H H 7.421 0.001 1 168 62 62 ASP CA C 54.483 0.010 1 169 62 62 ASP N N 115.901 0.018 1 170 63 63 SER H H 7.072 0.002 1 171 63 63 SER CA C 56.073 0.014 1 172 63 63 SER N N 113.310 0.016 1 173 64 64 GLY H H 8.306 0.001 1 174 64 64 GLY N N 105.079 0.022 1 175 65 65 LEU H H 8.402 0.001 1 176 65 65 LEU CA C 57.720 0.029 1 177 65 65 LEU N N 118.044 0.053 1 178 66 66 GLU H H 7.580 0.002 1 179 66 66 GLU CA C 53.683 0.011 1 180 66 66 GLU N N 115.682 0.007 1 181 67 67 VAL H H 8.068 0.003 1 182 67 67 VAL CA C 61.154 0.007 1 183 67 67 VAL N N 119.537 0.007 1 184 68 68 ASN H H 7.867 0.001 1 185 68 68 ASN CA C 51.899 0.001 1 186 68 68 ASN N N 123.632 0.008 1 187 69 69 ILE H H 9.721 0.002 1 188 69 69 ILE CA C 60.617 0.000 1 189 69 69 ILE N N 124.841 0.014 1 190 70 70 VAL H H 8.920 0.002 1 191 70 70 VAL CA C 61.129 0.000 1 192 70 70 VAL N N 127.103 0.021 1 193 71 71 THR H H 9.084 0.001 1 194 71 71 THR CA C 57.572 0.015 1 195 71 71 THR N N 124.625 0.011 1 196 72 72 ASP H H 9.814 0.003 1 197 72 72 ASP CA C 52.680 0.023 1 198 72 72 ASP N N 124.190 0.021 1 199 73 73 SER H H 8.859 0.002 1 200 73 73 SER CA C 56.071 0.009 1 201 73 73 SER N N 117.466 0.018 1 202 74 74 GLN H H 9.221 0.002 1 203 74 74 GLN CA C 59.381 0.000 1 204 74 74 GLN N N 130.870 0.009 1 205 75 75 TYR H H 8.391 0.002 1 206 75 75 TYR CA C 60.391 0.001 1 207 75 75 TYR N N 120.983 0.020 1 208 76 76 ALA H H 8.325 0.002 1 209 76 76 ALA CA C 54.711 0.004 1 210 76 76 ALA N N 122.246 0.005 1 211 77 77 LEU H H 7.708 0.001 1 212 77 77 LEU CA C 58.185 0.016 1 213 77 77 LEU N N 115.449 0.020 1 214 78 78 GLY H H 7.953 0.002 1 215 78 78 GLY CA C 46.787 0.029 1 216 78 78 GLY N N 103.929 0.020 1 217 79 79 ILE H H 7.362 0.002 1 218 79 79 ILE CA C 62.637 0.006 1 219 79 79 ILE N N 120.894 0.004 1 220 80 80 ILE H H 7.311 0.001 1 221 80 80 ILE CA C 63.930 0.030 1 222 80 80 ILE N N 117.387 0.059 1 223 81 81 GLN H H 8.428 0.001 1 224 81 81 GLN CA C 58.065 0.000 1 225 81 81 GLN N N 117.622 0.003 1 226 82 82 ALA H H 7.189 0.001 1 227 82 82 ALA CA C 52.760 0.010 1 228 82 82 ALA N N 120.111 0.024 1 229 83 83 GLN H H 8.027 0.002 1 230 83 83 GLN CA C 55.464 0.000 1 231 83 83 GLN N N 115.129 0.016 1 232 84 84 PRO CA C 63.093 0.000 1 233 85 85 ASP H H 8.485 0.001 1 234 85 85 ASP CA C 54.259 0.026 1 235 85 85 ASP N N 118.727 0.010 1 236 86 86 LYS H H 7.969 0.004 1 237 86 86 LYS CA C 55.777 0.019 1 238 86 86 LYS N N 118.868 0.028 1 239 87 87 SER H H 8.407 0.001 1 240 87 87 SER CA C 58.414 0.018 1 241 87 87 SER N N 114.165 0.010 1 242 88 88 GLU H H 8.525 0.002 1 243 88 88 GLU CA C 57.028 0.000 1 244 88 88 GLU N N 123.785 0.015 1 245 89 89 SER H H 8.078 0.000 1 246 89 89 SER CA C 57.215 0.000 1 247 89 89 SER N N 114.104 0.005 1 248 90 90 GLU CA C 59.621 0.000 1 249 91 91 LEU H H 7.917 0.002 1 250 91 91 LEU CA C 57.370 0.012 1 251 91 91 LEU N N 120.319 0.022 1 252 92 92 VAL H H 7.612 0.001 1 253 92 92 VAL CA C 67.227 0.019 1 254 92 92 VAL N N 118.233 0.019 1 255 93 93 SER H H 8.206 0.003 1 256 93 93 SER CA C 62.801 0.021 1 257 93 93 SER N N 115.052 0.004 1 258 94 94 GLN H H 7.932 0.003 1 259 94 94 GLN CA C 59.020 0.000 1 260 94 94 GLN N N 121.161 0.019 1 261 95 95 ILE H H 7.925 0.002 1 262 95 95 ILE CA C 66.329 0.000 1 263 95 95 ILE N N 121.782 0.003 1 264 96 96 ILE H H 8.514 0.001 1 265 96 96 ILE CA C 65.886 0.038 1 266 96 96 ILE N N 121.297 0.001 1 267 97 97 GLU H H 7.779 0.003 1 268 97 97 GLU CA C 59.400 0.000 1 269 97 97 GLU N N 116.644 0.012 1 270 98 98 GLN H H 7.428 0.003 1 271 98 98 GLN CA C 57.528 0.019 1 272 98 98 GLN N N 114.409 0.032 1 273 99 99 LEU H H 8.525 0.002 1 274 99 99 LEU CA C 58.550 0.004 1 275 99 99 LEU N N 121.842 0.065 1 276 100 100 ILE H H 7.808 0.001 1 277 100 100 ILE CA C 64.233 0.020 1 278 100 100 ILE N N 113.346 0.057 1 279 101 101 LYS H H 6.948 0.003 1 280 101 101 LYS CA C 56.756 0.019 1 281 101 101 LYS N N 117.252 0.016 1 282 102 102 LYS H H 7.345 0.002 1 283 102 102 LYS CA C 54.015 0.004 1 284 102 102 LYS N N 116.596 0.014 1 285 103 103 GLU H H 9.123 0.000 1 286 103 103 GLU CA C 58.424 0.047 1 287 103 103 GLU N N 119.768 0.018 1 288 104 104 LYS H H 7.771 0.001 1 289 104 104 LYS CA C 56.020 0.004 1 290 104 104 LYS N N 115.739 0.040 1 291 105 105 VAL H H 8.973 0.002 1 292 105 105 VAL CA C 60.490 0.008 1 293 105 105 VAL N N 121.334 0.015 1 294 106 106 TYR H H 8.594 0.000 1 295 106 106 TYR CA C 56.295 0.005 1 296 106 106 TYR N N 129.535 0.005 1 297 107 107 LEU H H 7.938 0.002 1 298 107 107 LEU CA C 52.621 0.002 1 299 107 107 LEU N N 128.778 0.014 1 300 108 108 ALA H H 8.543 0.002 1 301 108 108 ALA CA C 50.345 0.000 1 302 108 108 ALA N N 125.426 0.065 1 303 109 109 TRP H H 8.355 0.001 1 304 109 109 TRP CA C 55.288 0.023 1 305 109 109 TRP N N 120.204 0.004 1 306 110 110 VAL H H 7.780 0.000 1 307 110 110 VAL CA C 56.494 0.000 1 308 110 110 VAL N N 122.354 0.044 1 309 115 115 GLY H H 8.709 0.000 1 310 115 115 GLY N N 109.235 0.000 1 311 116 116 ILE H H 7.610 0.007 1 312 116 116 ILE CA C 61.317 0.023 1 313 116 116 ILE N N 121.650 0.068 1 314 117 117 GLY H H 8.760 0.000 1 315 117 117 GLY CA C 47.772 0.000 1 316 117 117 GLY N N 117.985 0.043 1 317 121 121 GLN H H 7.845 0.000 1 318 121 121 GLN CA C 59.210 0.002 1 319 121 121 GLN N N 117.816 0.016 1 320 122 122 VAL H H 7.902 0.002 1 321 122 122 VAL CA C 64.615 0.000 1 322 122 122 VAL N N 118.677 0.021 1 323 123 123 ASP H H 8.042 0.001 1 324 123 123 ASP CA C 58.170 0.000 1 325 123 123 ASP N N 124.547 0.016 1 326 124 124 LYS H H 7.834 0.002 1 327 124 124 LYS CA C 59.701 0.011 1 328 124 124 LYS N N 119.871 0.020 1 329 125 125 LEU H H 7.288 0.002 1 330 125 125 LEU CA C 57.686 0.010 1 331 125 125 LEU N N 118.920 0.031 1 332 126 126 VAL H H 8.030 0.003 1 333 126 126 VAL CA C 62.638 0.038 1 334 126 126 VAL N N 108.740 0.033 1 335 127 127 SER H H 7.474 0.002 1 336 127 127 SER CA C 59.551 0.006 1 337 127 127 SER N N 110.258 0.021 1 338 128 128 ALA H H 6.893 0.001 1 339 128 128 ALA CA C 53.502 0.000 1 340 128 128 ALA N N 126.800 0.016 1 341 130 130 ILE H H 7.732 0.003 1 342 130 130 ILE CA C 59.831 0.042 1 343 130 130 ILE N N 120.440 0.009 1 344 131 131 ARG H H 8.115 0.000 1 345 131 131 ARG CA C 55.665 0.000 1 346 131 131 ARG N N 119.627 0.068 1 347 132 132 LYS H H 8.445 0.003 1 348 132 132 LYS CA C 56.424 0.027 1 349 132 132 LYS N N 125.529 0.037 1 350 133 133 VAL H H 8.252 0.001 1 351 133 133 VAL CA C 62.464 0.013 1 352 133 133 VAL N N 123.254 0.020 1 353 134 134 LEU H H 7.891 0.001 1 354 134 134 LEU CA C 56.799 0.000 1 355 134 134 LEU N N 131.668 0.008 1 stop_ save_ save_split_signal _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' 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 HIV-1_RNH _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 4 4 GLU H H 9.054 0.000 1 2 4 4 GLU N N 123.299 0.000 1 3 18 18 GLY H H 7.593 0.000 1 4 18 18 GLY N N 104.779 0.000 1 5 19 19 ALA H H 8.592 0.001 1 6 19 19 ALA N N 122.483 0.003 1 7 20 20 ALA H H 8.488 0.000 1 8 20 20 ALA N N 120.496 0.000 1 9 80 80 ILE H H 7.249 0.001 1 10 80 80 ILE CA C 63.933 0.000 1 11 80 80 ILE N N 117.349 0.038 1 12 82 82 ALA H H 7.225 0.001 1 13 82 82 ALA N N 120.241 0.003 1 14 101 101 LYS CA C 56.681 0.000 1 15 102 102 LYS H H 7.394 0.001 1 16 102 102 LYS CA C 54.060 0.000 1 17 102 102 LYS N N 116.552 0.074 1 18 104 104 LYS CA C 56.109 0.000 1 19 105 105 VAL H H 8.925 0.001 1 20 105 105 VAL CA C 60.446 0.000 1 21 105 105 VAL N N 121.172 0.024 1 22 107 107 LEU H H 7.909 0.000 1 23 107 107 LEU N N 128.578 0.000 1 24 108 108 ALA H H 8.534 0.000 1 25 108 108 ALA N N 125.028 0.000 1 26 110 110 VAL H H 7.763 0.000 1 27 110 110 VAL N N 121.589 0.000 1 28 115 115 GLY H H 8.851 0.004 1 29 115 115 GLY N N 109.227 0.035 1 30 116 116 ILE H H 7.591 0.000 1 31 116 116 ILE N N 121.947 0.000 1 32 117 117 GLY H H 8.770 0.000 1 33 117 117 GLY N N 118.579 0.000 1 34 123 123 ASP H H 8.074 0.001 1 35 123 123 ASP N N 124.491 0.043 1 36 124 124 LYS H H 7.880 0.000 1 37 124 124 LYS N N 119.695 0.000 1 38 126 126 VAL H H 8.090 0.001 1 39 126 126 VAL N N 108.912 0.020 1 40 132 132 LYS CA C 56.796 0.000 1 41 133 133 VAL H H 8.200 0.000 1 42 133 133 VAL CA C 62.297 0.000 1 43 133 133 VAL N N 122.590 0.000 1 44 134 134 LEU H H 7.915 0.000 1 45 134 134 LEU N N 131.926 0.000 1 stop_ save_