data_30510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of HIV-1 TAR with Tat RNA Binding Domain ; _BMRB_accession_number 30510 _BMRB_flat_file_name bmr30510.str _Entry_type original _Submission_date 2018-08-31 _Accession_date 2018-08-31 _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 Pham V. V. . 2 D'Souza V. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 303 "13C chemical shifts" 120 "15N chemical shifts" 20 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-24 original BMRB . stop_ _Original_release_date 2018-09-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; HIV-1 Tat interactions with cellular 7SK and viral TAR RNAs identifies dual structural mimicry ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30323330 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pham V. V. . 2 Salguero C. . . 3 Khan S. N. . 4 Meagher J. . . 5 Brown W. . . 6 Humbert N. . . 7 'de Rocquigny' H. . . 8 Smith J. . . 9 D'Souza V. M. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4266 _Page_last 4266 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein Tat/RNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class RNA _Name_common entity_1 _Molecular_mass 9652.762 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GGGCAGAUUGAGCCUGGGAG CUCUCUGCCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 16 G 2 17 G 3 18 G 4 19 C 5 20 A 6 21 G 7 22 A 8 23 U 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 30 46 C stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 2162.533 _Mol_thiol_state 'not present' _Details . _Residue_count 17 _Mol_residue_sequence ; GISYGRKKRRQRRRAHQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 44 GLY 2 45 ILE 3 46 SER 4 47 TYR 5 48 GLY 6 49 ARG 7 50 LYS 8 51 LYS 9 52 ARG 10 53 ARG 11 54 GLN 12 55 ARG 13 56 ARG 14 57 ARG 15 58 ALA 16 59 HIS 17 60 GLN 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 $entity_1 HIV-1 11676 Viruses . Lentivirus HIV-1 $entity_2 HIV-1 11706 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 $entity_1 'chemical synthesis' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM TAR RNA with deuterated NTPs in a combo of either AC, GU, or GA, 0.5 mM Tat RNA Binding Domain, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' NaCl 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] TAR RNA, 0.5 mM Tat RNA Binding Domain, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' $entity_2 0.5 mM 'natural abundance' NaCl 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM TAR RNA deuterated NTPs in a combo of either AC, GU, or GA, 0.5 mM Tat RNA Binding Domain, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM 'natural abundance' NaCl 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM TAR RNA, 0.5 mM [U-13C; U-15N] Tat RNA Binding Domain selectively labeled in each of the peptides: 1) R49, K50, R57, A58 2) K51, R52, Q54,R55 3) R53, Q54, R56, 100% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' $entity_2 0.5 mM '[U-13C; U-15N]' NaCl 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' processing 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 80 . mM pH 5.4 . pH pressure 100000 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbons' Hz 25144953 internal indirect . . . 0.25144953 water H 1 protons ppm 4.706 na direct . . . 1 'liquid anhydrous ammonia' N 15 nitrogen Hz 10132911.8 external 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_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 16 1 G H1 H 12.398 . 1 2 16 1 G H1' H 5.6976 . 1 3 16 1 G H2' H 4.7968 . 1 4 16 1 G H3' H 4.424 . 1 5 16 1 G H4' H 4.1215 . 1 6 16 1 G H8 H 8.1411 . 1 7 16 1 G C1' C 92.0767 . 1 8 16 1 G C2' C 74.056 . 1 9 16 1 G C3' C 74.1721 . 1 10 16 1 G C4' C 83.9919 . 1 11 16 1 G C8 C 138.4648 . 1 12 16 1 G N1 N 150.502 . 1 13 17 2 G H1 H 12.6765 . 1 14 17 2 G H1' H 5.8211 . 1 15 17 2 G H2' H 4.5553 . 1 16 17 2 G H3' H 4.4118 . 1 17 17 2 G H4' H 4.0964 . 1 18 17 2 G H8 H 7.4318 . 1 19 17 2 G C1' C 96.603 . 1 20 17 2 G C3' C 74.2222 . 1 21 17 2 G C4' C 84.0616 . 1 22 17 2 G C8 C 134.2089 . 1 23 17 2 G N1 N 149.9132 . 1 24 18 3 G H1 H 12.9775 . 1 25 18 3 G H1' H 5.6623 . 1 26 18 3 G H2' H 4.3597 . 1 27 18 3 G H3' H 4.3565 . 1 28 18 3 G H8 H 7.1872 . 1 29 18 3 G C1' C 94.1726 . 1 30 18 3 G C2' C 74.1758 . 1 31 18 3 G C3' C 74.1758 . 1 32 18 3 G C8 C 134.9366 . 1 33 18 3 G N1 N 151.791 . 1 34 19 4 C H1' H 5.3834 . 1 35 19 4 C H2' H 4.3557 . 1 36 19 4 C H3' H 4.4958 . 1 37 19 4 C H4' H 4.606 . 1 38 19 4 C H5 H 5.0787 . 1 39 19 4 C H5' H 4.0446 . 2 40 19 4 C H6 H 7.4174 . 1 41 19 4 C H41 H 8.285 . 2 42 19 4 C H42 H 6.6854 . 2 43 19 4 C N4 N 95.8836 . 1 44 20 5 A H1' H 5.8545 . 1 45 20 5 A H2 H 6.8195 . 1 46 20 5 A H2' H 4.6097 . 1 47 20 5 A H3' H 4.3903 . 1 48 20 5 A H4' H 4.0115 . 1 49 20 5 A H8 H 7.8108 . 1 50 21 6 G H1 H 12.3693 . 1 51 21 6 G H1' H 5.411 . 1 52 21 6 G H2' H 4.3269 . 1 53 21 6 G H3' H 4.3207 . 1 54 21 6 G H4' H 4.2547 . 1 55 21 6 G H8 H 6.878 . 1 56 21 6 G C1' C 93.956 . 1 57 21 6 G C2' C 74.0982 . 1 58 21 6 G C3' C 74.0982 . 1 59 21 6 G C4' C 81.968 . 1 60 21 6 G C8 C 134.4735 . 1 61 21 6 G N1 N 148.3344 . 1 62 22 7 A H1' H 5.8033 . 1 63 22 7 A H2 H 6.9519 . 1 64 22 7 A H2' H 4.1999 . 1 65 22 7 A H3' H 4.4037 . 1 66 22 7 A H5' H 3.9515 . 2 67 22 7 A H8 H 7.5874 . 1 68 23 8 U H1' H 5.7178 . 1 69 23 8 U H2' H 4.1634 . 1 70 23 8 U H3' H 4.1334 . 1 71 23 8 U H4' H 4.395 . 1 72 23 8 U H5 H 5.7364 . 1 73 23 8 U H6 H 7.5972 . 1 74 23 8 U C1' C 89.6279 . 1 75 23 8 U C2' C 69.0798 . 1 76 23 8 U C3' C 69.0798 . 1 77 23 8 U C4' C 81.824 . 1 78 23 8 U C5 C 104.2728 . 1 79 23 8 U C6 C 144.0879 . 1 80 25 9 U H1' H 5.8923 . 1 81 25 9 U H2' H 4.5169 . 1 82 25 9 U H3' H 4.362 . 1 83 25 9 U H4' H 4.511 . 1 84 25 9 U H5 H 5.8289 . 1 85 25 9 U H6 H 7.7559 . 1 86 25 9 U C1' C 92.0445 . 1 87 25 9 U C2' C 74.4975 . 1 88 25 9 U C3' C 71.2132 . 1 89 25 9 U C4' C 84.0595 . 1 90 25 9 U C5 C 104.3184 . 1 91 25 9 U C6 C 144.5068 . 1 92 26 10 G H1 H 12.4431 . 1 93 26 10 G H1' H 5.8172 . 1 94 26 10 G H2' H 4.8843 . 1 95 26 10 G H3' H 4.6448 . 1 96 26 10 G H4' H 4.444 . 1 97 26 10 G H8 H 7.6699 . 1 98 26 10 G C1' C 94.1383 . 1 99 26 10 G C3' C 76.049 . 1 100 26 10 G C4' C 85.0605 . 1 101 26 10 G C8 C 137.9576 . 1 102 26 10 G N1 N 149.1646 . 1 103 27 11 A H1' H 5.9233 . 1 104 27 11 A H2 H 7.3189 . 1 105 27 11 A H2' H 4.6067 . 1 106 27 11 A H3' H 4.4793 . 1 107 27 11 A H4' H 4.0612 . 1 108 27 11 A H8 H 7.6583 . 1 109 28 12 G H1 H 13.5389 . 1 110 28 12 G H1' H 5.75 . 1 111 28 12 G H2' H 4.4491 . 1 112 28 12 G H3' H 4.408 . 1 113 28 12 G H4' H 4.057 . 1 114 28 12 G H8 H 7.4418 . 1 115 28 12 G C1' C 93.9708 . 1 116 28 12 G C2' C 76.564 . 1 117 28 12 G C3' C 76.4268 . 1 118 28 12 G C4' C 85.1803 . 1 119 28 12 G C8 C 138.134 . 1 120 28 12 G N1 N 150.5248 . 1 121 29 13 C H1' H 5.3914 . 1 122 29 13 C H2' H 4.2868 . 1 123 29 13 C H3' H 4.2226 . 1 124 29 13 C H4' H 4.4372 . 1 125 29 13 C H5 H 5.017 . 1 126 29 13 C H5' H 3.937 . 2 127 29 13 C H6 H 7.3833 . 1 128 29 13 C H41 H 8.2717 . 2 129 29 13 C H42 H 6.7863 . 2 130 29 13 C N4 N 94.7062 . 1 131 30 14 C H1' H 5.6518 . 1 132 30 14 C H2' H 4.233 . 1 133 30 14 C H3' H 4.353 . 1 134 30 14 C H4' H 3.9391 . 1 135 30 14 C H5 H 5.4946 . 1 136 30 14 C H6 H 7.6573 . 1 137 30 14 C H41 H 7.874 . 2 138 30 14 C H42 H 6.588 . 2 139 30 14 C N4 N 95.1798 . 1 140 31 15 U H1' H 5.5184 . 1 141 31 15 U H2' H 4.0883 . 1 142 31 15 U H3' H 4.2922 . 1 143 31 15 U H5 H 5.6248 . 1 144 31 15 U H5' H 3.8259 . 2 145 31 15 U H6 H 7.5459 . 1 146 31 15 U C1' C 90.8324 . 1 147 31 15 U C2' C 74.3393 . 1 148 31 15 U C3' C 73.9954 . 1 149 31 15 U C5 C 104.0704 . 1 150 31 15 U C6 C 142.4781 . 1 151 32 16 G H1' H 5.371 . 1 152 32 16 G H2' H 4.4321 . 1 153 32 16 G H3' H 4.4274 . 1 154 32 16 G H4' H 3.9514 . 1 155 32 16 G H8 H 7.6121 . 1 156 32 16 G C1' C 95.546 . 1 157 32 16 G C2' C 74.0785 . 1 158 32 16 G C3' C 74.0785 . 1 159 32 16 G C4' C 85.3755 . 1 160 32 16 G C8 C 139.3689 . 1 161 33 17 G H1' H 5.458 . 1 162 33 17 G H2' H 4.538 . 1 163 33 17 G H3' H 4.5825 . 1 164 33 17 G H5' H 3.8242 . 2 165 33 17 G H8 H 7.5046 . 1 166 33 17 G C1' C 94.35 . 1 167 33 17 G C2' C 74.4715 . 1 168 33 17 G C3' C 74.3796 . 1 169 33 17 G C8 C 135.8628 . 1 170 34 18 G H1 H 12.5428 . 1 171 34 18 G H1' H 5.8141 . 1 172 34 18 G H2' H 4.8103 . 1 173 34 18 G H3' H 4.154 . 1 174 34 18 G H8 H 7.8386 . 1 175 34 18 G C1' C 90.4777 . 1 176 34 18 G C2' C 74.1721 . 1 177 34 18 G C3' C 74.3334 . 1 178 34 18 G C4' C 86.6881 . 1 179 34 18 G C8 C 139.5674 . 1 180 35 19 A H1' H 5.7493 . 1 181 35 19 A H2' H 4.4528 . 1 182 35 19 A H8 H 8.2687 . 1 183 36 20 G H1 H 13.0837 . 1 184 36 20 G H1' H 5.329 . 1 185 36 20 G H8 H 7.3591 . 1 186 36 20 G C1' C 90.852 . 1 187 36 20 G C8 C 134.253 . 1 188 36 20 G N1 N 151.8353 . 1 189 37 21 C H1' H 5.4438 . 1 190 37 21 C H2' H 4.323 . 1 191 37 21 C H4' H 4.4358 . 1 192 37 21 C H5 H 5.045 . 1 193 37 21 C H6 H 7.5539 . 1 194 37 21 C H41 H 8.6328 . 2 195 37 21 C H42 H 6.6976 . 2 196 37 21 C N4 N 97.4087 . 1 197 38 22 U H1' H 5.5724 . 1 198 38 22 U H2' H 4.4774 . 1 199 38 22 U H3 H 14.1192 . 1 200 38 22 U H4' H 4.4339 . 1 201 38 22 U H5 H 5.2548 . 1 202 38 22 U H6 H 7.6782 . 1 203 38 22 U C1' C 94.6534 . 1 204 38 22 U C2' C 71.2479 . 1 205 38 22 U C3' C 72.7837 . 1 206 38 22 U C4' C 82.1382 . 1 207 38 22 U C5 C 101.8357 . 1 208 38 22 U C6 C 141.574 . 1 209 38 22 U N3 N 159.1358 . 1 210 39 23 C H1' H 5.0967 . 1 211 39 23 C H2' H 4.3613 . 1 212 39 23 C H3' H 4.4255 . 1 213 39 23 C H4' H 3.8418 . 1 214 39 23 C H5 H 5.4554 . 1 215 39 23 C H5' H 3.9826 . 2 216 39 23 C H6 H 7.3412 . 1 217 39 23 C H41 H 8.2589 . 2 218 39 23 C H42 H 6.9601 . 2 219 39 23 C N4 N 92.5468 . 1 220 40 24 U H1' H 5.3654 . 1 221 40 24 U H2' H 4.3929 . 1 222 40 24 U H3 H 13.9343 . 1 223 40 24 U H3' H 4.3431 . 1 224 40 24 U H4' H 4.2847 . 1 225 40 24 U H5 H 5.3272 . 1 226 40 24 U H6 H 7.8832 . 1 227 40 24 U C1' C 90.9199 . 1 228 40 24 U C2' C 71.1177 . 1 229 40 24 U C3' C 71.1177 . 1 230 40 24 U C4' C 81.7911 . 1 231 40 24 U C5 C 101.4222 . 1 232 40 24 U C6 C 142.0371 . 1 233 40 24 U N3 N 159.1894 . 1 234 41 25 C H1' H 5.3171 . 1 235 41 25 C H2' H 4.4234 . 1 236 41 25 C H3' H 4.3013 . 1 237 41 25 C H4' H 4.0736 . 1 238 41 25 C H5 H 5.5254 . 1 239 41 25 C H5' H 3.9205 . 2 240 41 25 C H6 H 7.7265 . 1 241 41 25 C H41 H 8.1668 . 2 242 41 25 C H42 H 6.861 . 2 243 41 25 C N4 N 95.5237 . 1 244 42 26 U H1' H 5.304 . 1 245 42 26 U H2' H 4.4028 . 1 246 42 26 U H3 H 13.2188 . 1 247 42 26 U H3' H 4.2561 . 1 248 42 26 U H4' H 4.3568 . 1 249 42 26 U H5 H 5.2196 . 1 250 42 26 U H6 H 7.7063 . 1 251 42 26 U C1' C 94.8372 . 1 252 42 26 U C2' C 71.2913 . 1 253 42 26 U C3' C 71.2913 . 1 254 42 26 U C4' C 81.7477 . 1 255 42 26 U C5 C 101.9941 . 1 256 42 26 U C6 C 141.574 . 1 257 42 26 U N3 N 158.9204 . 1 258 43 27 G H1 H 12.3595 . 1 259 43 27 G H1' H 5.6743 . 1 260 43 27 G H2' H 4.4844 . 1 261 43 27 G H3' H 4.3986 . 1 262 43 27 G H4' H 4.1182 . 1 263 43 27 G H8 H 7.703 . 1 264 43 27 G C1' C 94.194 . 1 265 43 27 G C2' C 74.0344 . 1 266 43 27 G C4' C 84.0596 . 1 267 43 27 G C8 C 135.554 . 1 268 43 27 G N1 N 150.0175 . 1 269 44 28 C H1' H 5.3441 . 1 270 44 28 C H2' H 4.2164 . 1 271 44 28 C H3' H 4.2992 . 1 272 44 28 C H4' H 4.4338 . 1 273 44 28 C H5 H 5.0501 . 1 274 44 28 C H5' H 3.9308 . 2 275 44 28 C H6 H 7.575 . 1 276 44 28 C H41 H 8.3824 . 2 277 44 28 C H42 H 6.7011 . 2 278 44 28 C N4 N 97.7381 . 1 279 45 29 C H1' H 5.3824 . 1 280 45 29 C H2' H 4.3382 . 1 281 45 29 C H3' H 4.2257 . 1 282 45 29 C H4' H 4.4382 . 1 283 45 29 C H5 H 5.3287 . 1 284 45 29 C H5' H 3.9216 . 2 285 45 29 C H6 H 7.6878 . 1 286 45 29 C H41 H 8.3772 . 2 287 45 29 C H42 H 6.7376 . 2 288 45 29 C N4 N 96.3595 . 1 289 46 30 C H1' H 5.604 . 1 290 46 30 C H2' H 3.8728 . 1 291 46 30 C H3' H 3.8853 . 1 292 46 30 C H4' H 4.0508 . 1 293 46 30 C H5 H 5.3824 . 1 294 46 30 C H5' H 4.606 . 2 295 46 30 C H6 H 7.572 . 1 296 46 30 C H41 H 8.1077 . 2 297 46 30 C H42 H 6.8628 . 2 298 46 30 C N4 N 93.8827 . 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 44 1 GLY H H 8.3285 . 1 2 44 1 GLY HA2 H 3.7326 . 1 3 45 2 ILE H H 8.4007 . 1 4 45 2 ILE HA H 4.05 . 1 5 45 2 ILE HB H 1.618 . 1 6 45 2 ILE HG12 H 1.2548 . 2 7 45 2 ILE HG13 H 1.4926 . 2 8 45 2 ILE HG2 H 0.9896 . 1 9 45 2 ILE HD1 H 0.6286 . 1 10 46 3 SER H H 8.2652 . 1 11 46 3 SER HA H 4.3582 . 1 12 46 3 SER HB2 H 3.6898 . 2 13 46 3 SER HB3 H 3.6957 . 2 14 47 4 TYR H H 8.2595 . 1 15 47 4 TYR HA H 4.3705 . 1 16 47 4 TYR HB2 H 2.8818 . 2 17 47 4 TYR HB3 H 2.8958 . 2 18 47 4 TYR HD1 H 6.9889 . 3 19 47 4 TYR HD2 H 6.9841 . 3 20 47 4 TYR HE1 H 6.6761 . 3 21 47 4 TYR HE2 H 6.6825 . 3 22 48 5 GLY H H 8.3285 . 1 23 48 5 GLY HA2 H 3.8066 . 1 24 49 6 ARG H H 8.0344 . 1 25 49 6 ARG HA H 4.1075 . 1 26 49 6 ARG HB2 H 1.6563 . 2 27 49 6 ARG HB3 H 1.6601 . 2 28 49 6 ARG HG2 H 1.4463 . 2 29 49 6 ARG HG3 H 1.4414 . 2 30 49 6 ARG HD2 H 3.0037 . 2 31 49 6 ARG HD3 H 3.0003 . 2 32 49 6 ARG CA C 55.5994 . 1 33 49 6 ARG CB C 32.7882 . 1 34 49 6 ARG CG C 27.0524 . 1 35 49 6 ARG CD C 43.2233 . 1 36 50 7 LYS H H 8.2593 . 1 37 50 7 LYS HB2 H 1.6056 . 2 38 50 7 LYS HB3 H 1.6015 . 2 39 50 7 LYS HG2 H 1.3304 . 2 40 50 7 LYS HG3 H 1.258 . 2 41 50 7 LYS HD2 H 1.5171 . 2 42 50 7 LYS HD3 H 1.5404 . 2 43 50 7 LYS HE2 H 2.8477 . 2 44 50 7 LYS HE3 H 2.8466 . 2 45 50 7 LYS CB C 30.8334 . 1 46 50 7 LYS CG C 24.8227 . 1 47 50 7 LYS CD C 29.0923 . 1 48 50 7 LYS CE C 41.7613 . 1 49 51 8 LYS H H 8.281 . 1 50 51 8 LYS HA H 4.0878 . 1 51 51 8 LYS HG2 H 1.2606 . 2 52 51 8 LYS HG3 H 1.2368 . 2 53 51 8 LYS HD2 H 1.5191 . 2 54 51 8 LYS HD3 H 1.5013 . 2 55 51 8 LYS HE2 H 2.8212 . 2 56 51 8 LYS HE3 H 2.8087 . 2 57 51 8 LYS CA C 55.9698 . 1 58 51 8 LYS CB C 30.8115 . 1 59 51 8 LYS CG C 24.6864 . 1 60 51 8 LYS CD C 28.9514 . 1 61 51 8 LYS CE C 41.7718 . 1 62 52 9 ARG H H 8.2657 . 1 63 52 9 ARG HA H 4.0696 . 1 64 52 9 ARG HB2 H 1.6041 . 2 65 52 9 ARG HB3 H 1.5842 . 2 66 52 9 ARG HG2 H 1.4334 . 2 67 52 9 ARG HG3 H 1.4476 . 2 68 52 9 ARG HD2 H 3.0062 . 2 69 52 9 ARG HD3 H 2.9838 . 2 70 52 9 ARG CA C 55.9986 . 1 71 52 9 ARG CB C 32.7002 . 1 72 52 9 ARG CG C 27.1539 . 1 73 52 9 ARG CD C 43.202 . 1 74 53 10 ARG H H 8.2713 . 1 75 53 10 ARG HA H 4.0848 . 1 76 53 10 ARG HB2 H 1.638 . 2 77 53 10 ARG HB3 H 1.628 . 2 78 53 10 ARG HG2 H 1.4374 . 2 79 53 10 ARG HG3 H 1.4204 . 2 80 53 10 ARG HD2 H 3.0472 . 2 81 53 10 ARG HD3 H 3.0395 . 2 82 53 10 ARG CA C 55.9571 . 1 83 53 10 ARG CB C 32.7002 . 1 84 53 10 ARG CG C 27.1539 . 1 85 53 10 ARG CD C 43.202 . 1 86 54 11 GLN H H 8.2851 . 1 87 54 11 GLN HA H 4.597 . 1 88 54 11 GLN HB2 H 1.8927 . 2 89 54 11 GLN HB3 H 1.8567 . 2 90 54 11 GLN HG2 H 2.2377 . 2 91 54 11 GLN HG3 H 2.2177 . 2 92 54 11 GLN CA C 56.107 . 1 93 54 11 GLN CB C 29.4525 . 1 94 54 11 GLN CG C 33.7877 . 1 95 55 12 ARG H H 8.2865 . 1 96 55 12 ARG HA H 4.1303 . 1 97 55 12 ARG HB2 H 1.5916 . 2 98 55 12 ARG HB3 H 1.5684 . 2 99 55 12 ARG HG2 H 1.4114 . 2 100 55 12 ARG HG3 H 1.3936 . 2 101 55 12 ARG HD2 H 3.0408 . 2 102 55 12 ARG HD3 H 3.0284 . 2 103 55 12 ARG CA C 55.9731 . 1 104 55 12 ARG CB C 30.7543 . 1 105 55 12 ARG CG C 27.226 . 1 106 55 12 ARG CD C 43.2027 . 1 107 56 13 ARG H H 8.2879 . 1 108 56 13 ARG HA H 4.1179 . 1 109 56 13 ARG HB2 H 1.6867 . 2 110 56 13 ARG HB3 H 1.6725 . 2 111 56 13 ARG HG2 H 1.5135 . 2 112 56 13 ARG HG3 H 1.4808 . 2 113 56 13 ARG HD2 H 2.9767 . 2 114 56 13 ARG HD3 H 2.9659 . 2 115 56 13 ARG CA C 56.3345 . 1 116 56 13 ARG CB C 30.5969 . 1 117 56 13 ARG CG C 27.1045 . 1 118 56 13 ARG CD C 43.1571 . 1 119 57 14 ARG H H 8.2796 . 1 120 57 14 ARG HA H 4.1411 . 1 121 57 14 ARG HB2 H 1.678 . 2 122 57 14 ARG HB3 H 1.6643 . 2 123 57 14 ARG HG2 H 1.468 . 2 124 57 14 ARG HG3 H 1.4973 . 2 125 57 14 ARG HD2 H 3.025 . 2 126 57 14 ARG HD3 H 3.02 . 2 127 57 14 ARG CA C 55.8184 . 1 128 57 14 ARG CB C 30.7723 . 1 129 57 14 ARG CG C 27.1141 . 1 130 57 14 ARG CD C 43.265 . 1 131 58 15 ALA H H 8.2988 . 1 132 58 15 ALA HA H 4.111 . 1 133 58 15 ALA CA C 52.5506 . 1 134 58 15 ALA CB C 19.1412 . 1 135 59 16 HIS H H 8.4608 . 1 136 59 16 HIS HA H 4.5291 . 1 137 59 16 HIS HB2 H 3.0912 . 2 138 59 16 HIS HB3 H 3.0456 . 2 139 59 16 HIS HD2 H 7.2482 . 1 140 59 16 HIS HE1 H 8.1319 . 1 141 60 17 GLN H H 8.1346 . 1 142 60 17 GLN HA H 4.0455 . 1 143 60 17 GLN HB2 H 1.7937 . 2 144 60 17 GLN HB3 H 1.8746 . 2 145 60 17 GLN HG3 H 2.1793 . 2 stop_ save_