data_16877 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Simultaneous recognition of HIV-1 TAR RNA bulge and loop sequences by cyclic peptide mimics of Tat protein ; _BMRB_accession_number 16877 _BMRB_flat_file_name bmr16877.str _Entry_type new _Submission_date 2010-04-16 _Accession_date 2010-04-16 _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 Davidson Amy M. . 2 Leeper Thomas C. . 3 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 316 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-18 update BMRB 'complete entry citation' 2010-04-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Simultaneous recognition of HIV-1 TAR RNA bulge and loop sequences by cyclic peptide mimics of Tat protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19584251 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Davidson Amy . . 2 Leeper Thomas C. . 3 Athanassiou Zafiria . . 4 Patora-Komisarska Krystyna . . 5 Karn Jonathan . . 6 Robinson John A. . 7 Varani Gabriele . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 106 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11931 _Page_last 11936 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PROTEIN/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TAR RNA bulge' $TAR 'Tat protein' $TAT 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_TAR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common TAR _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GGCAGAUCUGAGCCUGGGAG CUCUCUGCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 17 G 2 18 G 3 19 C 4 20 A 5 21 G 6 22 A 7 23 U 8 24 C 9 25 U 10 26 G 11 27 A 12 28 G 13 29 C 14 30 C 15 31 U 16 32 G 17 33 G 18 34 G 19 35 A 20 36 G 21 37 C 22 38 U 23 39 C 24 40 U 25 41 C 26 42 U 27 43 G 28 44 C 29 45 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_TAT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TAT _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 14 _Mol_residue_sequence RVRTRKGRRIRIPP loop_ _Residue_seq_code _Residue_label 1 ARG 2 VAL 3 ARG 4 THR 5 ARG 6 LYS 7 GLY 8 ARG 9 ARG 10 ILE 11 ARG 12 ILE 13 PRO 14 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $TAR 'AIDS virus' 12721 Virus . 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 _Details $TAR 'enzymatic semisynthesis' . . . . . 'RNA WAS TRANSCRIBED IN VITRO FROM DNA OLIGONUCLEOTIDE TEMPLATES WITH T7 RNA POLYMERASE PURIFIED IN HOUSE WITH UNLABELED OR 13C/15N ENRICHED NTPS (ISOTEC) AND PURIFIED BY DENATURING PAGE.' $TAT 'chemical synthesis' . . . . . 'THE L-22 PEPTIDE WAS SYNTHESIZED BY SOLID PHASE SYNTHESIS AND PURIFIED BY REVERSE PHASE HPLC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM L-22 peptide plus 1 mM unlabeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.0 mM 'natural abundance' $TAT 1.0 mM 'natural abundance' D2O 100 % 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM L-22 peptide plus 1 mM unlabeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 90 % H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.0 mM 'natural abundance' $TAT 1.0 mM 'natural abundance' D2O 10 % 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM L-22 peptide plus 1 mM 13C/15N labeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.0 mM '[U-98% 13C; U-98% 15N]' $TAT 1.0 mM 'natural abundance' D2O 100 % 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1 mM L-22 peptide plus 1 mM 13C/15N labeled HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 90 % H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.0 mM '[U-98% 13C; U-98% 15N]' $TAT 1.0 mM 'natural abundance' D2O 10 % 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '1 mM L-22 peptide plus 1 mM partially perdeuterated HIV-1 TAR RNA, 10 mM potassium phosphate pH 6.6, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TAR 1.0 mM [U-2H] $TAT 1.0 mM 'natural abundance' D2O 100 % 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.16.0 loop_ _Vendor _Address _Electronic_address 'C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore' . . stop_ loop_ _Task 'structure solution' 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D-13C_HMQC_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-13C HMQC NOESY' _Sample_label $sample_3 save_ save_3D_HCCH_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH TOCSY' _Sample_label $sample_3 save_ save_IPAP-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-HSQC _Sample_label $sample_3 save_ save_15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $sample_4 save_ save_2D_noesy_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D noesy' _Sample_label $sample_1 save_ save_2D_watergate_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D watergate NOESY' _Sample_label $sample_2 save_ save_F1fF2f-type_noesy_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1fF2f-type noesy' _Sample_label $sample_3 save_ save_F1fF2f-type_tocsy_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1fF2f-type tocsy' _Sample_label $sample_3 save_ save_2D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCCH-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_F1fF2f-type_watergate_noesy_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1fF2f-type watergate noesy' _Sample_label $sample_4 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' 10 . mM pH 6.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.6 . pH pressure 1 . atm temperature 277 . 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 water H 1 protons ppm 4.7 internal 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_L22-TAR_non-exchangeable_hydrogen_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D-13C HMQC NOESY' '3D HCCH TOCSY' IPAP-HSQC '2D noesy' '2D 1H-1H NOESY' 'F1fF2f-type noesy' 'F1fF2f-type tocsy' 'F1fF2f-type watergate noesy' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'TAR RNA bulge' _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 17 1 G H1 H 12.927 0.007 1 2 17 1 G H1' H 5.891 0.000 1 3 17 1 G H2' H 5.018 0.000 1 4 17 1 G H4' H 4.636 0.004 1 5 17 1 G H5' H 4.537 0.000 2 6 17 1 G H5'' H 4.376 0.000 2 7 17 1 G H8 H 8.261 0.001 1 8 18 2 G H1 H 13.454 0.010 1 9 18 2 G H1' H 5.989 0.000 1 10 18 2 G H2' H 4.645 0.004 1 11 18 2 G H4' H 4.617 0.000 1 12 18 2 G H5'' H 4.316 0.000 2 13 18 2 G H8 H 7.712 0.001 1 14 18 2 G H21 H 6.084 0.003 2 15 18 2 G H22 H 8.516 0.005 2 16 19 3 C H1' H 5.598 0.011 1 17 19 3 C H2' H 4.674 0.001 1 18 19 3 C H4' H 4.510 0.009 1 19 19 3 C H5 H 5.338 0.006 1 20 19 3 C H5' H 4.405 0.003 2 21 19 3 C H6 H 7.713 0.015 1 22 19 3 C H41 H 6.980 0.004 2 23 19 3 C H42 H 8.520 0.003 2 24 20 4 A H1' H 6.051 0.009 1 25 20 4 A H2 H 7.045 0.006 1 26 20 4 A H2' H 4.797 0.006 1 27 20 4 A H3' H 4.736 0.001 1 28 20 4 A H4' H 4.482 0.003 1 29 20 4 A H5' H 4.585 0.008 2 30 20 4 A H5'' H 4.221 0.000 2 31 20 4 A H8 H 7.978 0.005 1 32 20 4 A H61 H 6.361 0.000 2 33 20 4 A H62 H 7.806 0.000 2 34 21 5 G H1 H 12.687 0.005 1 35 21 5 G H1' H 5.550 0.005 1 36 21 5 G H2' H 4.474 0.004 1 37 21 5 G H3' H 4.336 0.019 1 38 21 5 G H4' H 4.550 0.002 1 39 21 5 G H5'' H 4.039 0.004 2 40 21 5 G H8 H 6.954 0.001 1 41 21 5 G H22 H 8.021 0.005 2 42 22 6 A H1' H 6.072 0.009 1 43 22 6 A H2 H 7.050 0.008 1 44 22 6 A H2' H 4.293 0.002 1 45 22 6 A H3' H 4.687 0.002 1 46 22 6 A H4' H 4.507 0.000 1 47 22 6 A H5'' H 4.257 0.000 2 48 22 6 A H8 H 7.817 0.008 1 49 22 6 A H61 H 7.153 0.000 2 50 23 7 U H1' H 5.984 0.010 2 51 23 7 U H2' H 4.353 0.000 1 52 23 7 U H3 H 14.236 0.015 1 53 23 7 U H3' H 4.613 0.000 1 54 23 7 U H4' H 4.451 0.000 1 55 23 7 U H5 H 5.114 0.001 1 56 23 7 U H5'' H 4.318 0.000 2 57 23 7 U H6 H 7.931 0.003 1 58 24 8 C H1' H 6.128 0.001 1 59 24 8 C H2' H 4.492 0.005 1 60 24 8 C H3' H 4.782 0.002 1 61 24 8 C H5 H 6.154 0.005 1 62 24 8 C H5'' H 4.301 0.004 2 63 24 8 C H6 H 7.954 0.004 1 64 24 8 C H41 H 7.514 0.001 2 65 24 8 C H42 H 7.982 0.003 2 66 25 9 U H1' H 6.213 0.002 1 67 25 9 U H2' H 4.562 0.001 1 68 25 9 U H3' H 4.786 0.002 1 69 25 9 U H5 H 6.033 0.008 1 70 25 9 U H5' H 4.369 0.006 2 71 25 9 U H5'' H 4.286 0.003 2 72 25 9 U H6 H 8.046 0.001 1 73 26 10 G H1 H 12.731 0.006 1 74 26 10 G H1' H 6.084 0.009 1 75 26 10 G H2' H 5.153 0.012 1 76 26 10 G H3' H 5.180 0.004 1 77 26 10 G H5' H 4.626 0.006 2 78 26 10 G H5'' H 4.410 0.000 2 79 26 10 G H8 H 7.823 0.000 1 80 26 10 G H21 H 8.223 0.001 2 81 27 11 A H1' H 6.092 0.006 1 82 27 11 A H2 H 7.434 0.004 1 83 27 11 A H2' H 4.769 0.007 1 84 27 11 A H3' H 4.744 0.004 1 85 27 11 A H4' H 4.692 0.000 1 86 27 11 A H5'' H 4.231 0.009 2 87 27 11 A H8 H 7.980 0.009 1 88 27 11 A H62 H 8.053 0.006 2 89 28 12 G H1 H 13.834 0.003 1 90 28 12 G H1' H 6.021 0.008 1 91 28 12 G H2' H 4.672 0.004 1 92 28 12 G H3' H 4.694 0.013 1 93 28 12 G H4' H 4.574 0.000 1 94 28 12 G H8 H 7.798 0.007 1 95 28 12 G H21 H 6.528 0.000 1 96 29 13 C H1' H 5.586 0.003 1 97 29 13 C H2' H 4.422 0.004 1 98 29 13 C H3' H 4.408 0.000 1 99 29 13 C H4' H 4.480 0.002 1 100 29 13 C H5 H 5.271 0.006 1 101 29 13 C H5'' H 4.141 0.000 2 102 29 13 C H6 H 7.588 0.003 1 103 29 13 C H41 H 6.989 0.007 2 104 29 13 C H42 H 8.435 0.007 2 105 30 14 C H1' H 5.765 0.002 1 106 30 14 C H2' H 4.454 0.012 1 107 30 14 C H5 H 5.558 0.009 1 108 30 14 C H5' H 4.128 0.000 2 109 30 14 C H5'' H 4.049 0.000 2 110 30 14 C H6 H 7.736 0.003 1 111 31 15 U H2' H 4.318 0.002 1 112 31 15 U H3' H 4.478 0.000 1 113 31 15 U H5 H 5.721 0.000 1 114 31 15 U H6 H 7.762 0.001 1 115 32 16 G H1' H 5.527 0.001 5 116 32 16 G H2' H 4.691 0.016 5 117 32 16 G H4' H 4.209 0.011 5 118 32 16 G H8 H 7.781 0.004 5 119 33 17 G H1' H 5.819 0.001 5 120 33 17 G H4' H 4.404 0.000 5 121 33 17 G H8 H 7.891 0.000 5 122 34 18 G H1 H 12.554 0.000 1 123 34 18 G H1' H 6.015 0.003 1 124 34 18 G H2' H 5.044 0.001 1 125 34 18 G H3' H 4.966 0.002 1 126 34 18 G H8 H 8.053 0.006 1 127 35 19 A H1' H 6.214 0.002 1 128 35 19 A H2 H 8.287 0.005 1 129 35 19 A H2' H 5.016 0.001 1 130 35 19 A H4' H 4.668 0.002 1 131 35 19 A H5' H 4.456 0.009 2 132 35 19 A H5'' H 4.397 0.000 2 133 35 19 A H8 H 8.511 0.001 1 134 35 19 A H62 H 8.622 0.000 2 135 36 20 G H1 H 13.242 0.005 1 136 36 20 G H1' H 5.746 0.006 1 137 36 20 G H2' H 4.741 0.001 1 138 36 20 G H21 H 6.391 0.000 2 139 37 21 C H1' H 5.713 0.002 1 140 37 21 C H2' H 4.688 0.001 1 141 37 21 C H3' H 4.548 0.001 1 142 37 21 C H5 H 5.300 0.003 1 143 37 21 C H5'' H 4.200 0.000 2 144 37 21 C H6 H 7.858 0.001 1 145 37 21 C H41 H 7.086 0.004 2 146 37 21 C H42 H 8.936 0.013 2 147 38 22 U H1' H 5.792 0.005 1 148 38 22 U H3 H 14.522 0.003 1 149 38 22 U H4' H 4.499 0.001 1 150 38 22 U H5 H 5.568 0.000 1 151 38 22 U H5'' H 4.188 0.001 2 152 38 22 U H6 H 7.832 0.002 1 153 39 23 C H1' H 5.244 0.005 1 154 39 23 C H2' H 4.584 0.003 1 155 39 23 C H3' H 4.045 0.002 1 156 39 23 C H4' H 4.627 0.000 1 157 39 23 C H5 H 5.688 0.005 1 158 39 23 C H5' H 4.356 0.000 2 159 39 23 C H5'' H 4.163 0.006 2 160 39 23 C H6 H 7.591 0.004 1 161 39 23 C H41 H 7.112 0.006 2 162 39 23 C H42 H 8.508 0.006 2 163 40 24 U H1' H 5.574 0.006 1 164 40 24 U H2' H 4.523 0.003 1 165 40 24 U H3 H 14.204 0.006 1 166 40 24 U H3' H 4.580 0.002 1 167 40 24 U H5 H 5.497 0.001 1 168 40 24 U H5'' H 4.153 0.000 2 169 40 24 U H6 H 8.069 0.008 1 170 41 25 C H1' H 5.574 0.009 1 171 41 25 C H2' H 4.291 0.005 1 172 41 25 C H3' H 4.588 0.014 1 173 41 25 C H5 H 5.772 0.007 1 174 41 25 C H5' H 4.672 0.000 2 175 41 25 C H5'' H 4.139 0.004 2 176 41 25 C H6 H 7.995 0.002 1 177 41 25 C H41 H 7.214 0.003 2 178 41 25 C H42 H 8.400 0.003 2 179 42 26 U H1' H 5.531 0.001 1 180 42 26 U H2' H 4.635 0.002 1 181 42 26 U H3 H 13.469 0.004 1 182 42 26 U H3' H 4.697 0.005 1 183 42 26 U H4' H 4.516 0.006 1 184 42 26 U H5 H 5.405 0.007 1 185 42 26 U H6 H 7.935 0.004 1 186 43 27 G H1 H 12.604 0.004 1 187 43 27 G H1' H 5.884 0.006 1 188 43 27 G H2' H 4.579 0.018 1 189 43 27 G H3' H 4.714 0.000 1 190 43 27 G H5'' H 4.210 0.002 2 191 43 27 G H8 H 7.888 0.000 1 192 43 27 G H21 H 6.148 0.000 2 193 43 27 G H22 H 8.308 0.000 2 194 44 28 C H1' H 5.567 0.006 1 195 44 28 C H2' H 4.299 0.002 1 196 44 28 C H3' H 4.515 0.000 1 197 44 28 C H4' H 4.472 0.000 1 198 44 28 C H5 H 5.288 0.012 1 199 44 28 C H5'' H 4.124 0.003 2 200 44 28 C H6 H 7.766 0.002 1 201 44 28 C H41 H 7.766 0.002 2 202 44 28 C H42 H 8.612 0.005 2 203 45 29 C H1' H 5.816 0.004 1 204 45 29 C H2' H 4.073 0.000 1 205 45 29 C H3' H 4.242 0.004 1 206 45 29 C H5 H 5.559 0.002 1 207 45 29 C H5' H 4.550 0.000 2 208 45 29 C H6 H 7.740 0.003 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',' ',' stop_ save_ save_L22-TAR_non-exchangeable_hydrogen_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D-13C HMQC NOESY' '3D HCCH TOCSY' IPAP-HSQC '2D noesy' '2D 1H-1H NOESY' 'F1fF2f-type noesy' 'F1fF2f-type tocsy' 'F1fF2f-type watergate noesy' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Tat protein' _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 ARG H H 7.873 0.001 1 2 1 1 ARG HA H 4.511 0.005 1 3 1 1 ARG HB2 H 2.198 0.000 2 4 1 1 ARG HB3 H 1.976 0.019 2 5 1 1 ARG HD2 H 3.455 0.015 2 6 1 1 ARG HD3 H 3.145 0.009 2 7 1 1 ARG HE H 7.344 0.002 1 8 1 1 ARG HG2 H 1.609 0.006 2 9 1 1 ARG HG3 H 1.759 0.021 2 10 1 1 ARG HH11 H 6.850 0.008 2 11 1 1 ARG HH21 H 7.183 0.015 2 12 2 2 VAL H H 8.670 0.003 1 13 2 2 VAL HA H 5.015 0.014 1 14 2 2 VAL HB H 1.946 0.010 1 15 2 2 VAL HG1 H 0.885 0.008 1 16 2 2 VAL HG2 H 0.885 0.008 1 17 3 3 ARG H H 8.826 0.003 1 18 3 3 ARG HA H 4.894 0.003 1 19 3 3 ARG HB2 H 1.763 0.000 2 20 3 3 ARG HB3 H 1.692 0.000 2 21 3 3 ARG HD3 H 3.203 0.000 2 22 3 3 ARG HE H 7.569 0.005 1 23 3 3 ARG HG2 H 1.533 0.000 2 24 3 3 ARG HG3 H 1.354 0.000 2 25 4 4 THR H H 8.132 0.007 1 26 4 4 THR HA H 5.155 0.011 1 27 4 4 THR HB H 4.016 0.005 1 28 4 4 THR HG2 H 1.122 0.007 1 29 5 5 ARG H H 9.130 0.005 1 30 5 5 ARG HA H 4.367 0.015 1 31 5 5 ARG HB2 H 1.895 0.005 2 32 5 5 ARG HB3 H 1.764 0.013 2 33 5 5 ARG HD2 H 2.565 0.007 2 34 5 5 ARG HD3 H 2.973 0.008 2 35 5 5 ARG HG2 H 1.270 0.008 2 36 5 5 ARG HG3 H 1.342 0.006 2 37 5 5 ARG HH11 H 6.718 0.019 2 38 5 5 ARG HH21 H 7.239 0.006 2 39 6 6 LYS H H 9.656 0.004 1 40 6 6 LYS HA H 3.836 0.019 1 41 6 6 LYS HB2 H 1.885 0.004 2 42 6 6 LYS HB3 H 1.885 0.004 2 43 6 6 LYS HD2 H 1.646 0.008 2 44 6 6 LYS HD3 H 1.727 0.007 2 45 6 6 LYS HE2 H 3.065 0.007 2 46 6 6 LYS HE3 H 3.298 0.000 2 47 6 6 LYS HG2 H 1.327 0.006 2 48 6 6 LYS HG3 H 1.409 0.007 2 49 7 7 GLY H H 7.920 0.004 1 50 7 7 GLY HA2 H 4.224 0.011 2 51 7 7 GLY HA3 H 3.619 0.012 2 52 8 8 ARG H H 8.933 0.003 1 53 8 8 ARG HA H 4.725 0.013 1 54 8 8 ARG HB2 H 1.847 0.010 2 55 8 8 ARG HB3 H 1.737 0.011 2 56 8 8 ARG HD2 H 3.192 0.010 2 57 8 8 ARG HD3 H 3.119 0.000 2 58 8 8 ARG HE H 7.915 0.001 1 59 8 8 ARG HG2 H 1.582 0.007 2 60 8 8 ARG HH21 H 7.241 0.000 2 61 9 9 ARG H H 8.832 0.006 1 62 9 9 ARG HA H 4.683 0.020 1 63 9 9 ARG HB2 H 1.964 0.015 2 64 9 9 ARG HB3 H 1.853 0.006 2 65 9 9 ARG HD2 H 2.970 0.006 2 66 9 9 ARG HD3 H 3.119 0.032 2 67 9 9 ARG HE H 7.358 0.001 1 68 9 9 ARG HG2 H 1.727 0.017 2 69 9 9 ARG HG3 H 1.669 0.007 2 70 9 9 ARG HH11 H 6.627 0.006 2 71 9 9 ARG HH21 H 6.991 0.000 2 72 10 10 ILE H H 8.975 0.004 1 73 10 10 ILE HA H 4.585 0.010 1 74 10 10 ILE HB H 1.773 0.006 1 75 10 10 ILE HD1 H 0.773 0.007 1 76 10 10 ILE HG12 H 1.267 0.006 2 77 10 10 ILE HG2 H 0.851 0.014 1 78 11 11 ARG H H 8.820 0.004 1 79 11 11 ARG HA H 5.063 0.035 1 80 11 11 ARG HB2 H 1.863 0.001 2 81 11 11 ARG HB3 H 1.760 0.002 2 82 11 11 ARG HD2 H 2.976 0.015 2 83 11 11 ARG HD3 H 2.897 0.060 2 84 11 11 ARG HE H 7.208 0.000 1 85 11 11 ARG HG2 H 1.634 0.006 2 86 11 11 ARG HG3 H 1.479 0.005 2 87 11 11 ARG HH11 H 6.472 0.003 2 88 11 11 ARG HH21 H 6.842 0.003 2 89 12 12 ILE H H 8.820 0.005 1 90 12 12 ILE HA H 4.587 0.010 1 91 12 12 ILE HB H 1.796 0.003 1 92 12 12 ILE HD1 H 0.763 0.007 1 93 12 12 ILE HG12 H 1.134 0.006 2 94 12 12 ILE HG13 H 1.341 0.007 2 95 12 12 ILE HG2 H 0.915 0.006 1 96 13 13 PRO HB2 H 1.978 0.004 2 97 13 13 PRO HB3 H 2.373 0.003 2 98 13 13 PRO HD2 H 3.951 0.002 2 99 13 13 PRO HD3 H 3.482 0.002 2 100 13 13 PRO HG2 H 2.104 0.003 2 101 13 13 PRO HG3 H 2.207 0.009 2 102 14 14 PRO HA H 4.513 0.003 1 103 14 14 PRO HB2 H 2.330 0.002 2 104 14 14 PRO HB3 H 2.178 0.006 2 105 14 14 PRO HD2 H 3.834 0.015 2 106 14 14 PRO HD3 H 4.095 0.010 2 107 14 14 PRO HG2 H 2.057 0.000 2 108 14 14 PRO HG3 H 1.971 0.000 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',' ',' stop_ save_