data_30511 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of 7SK stem-loop 1 with HIV-1 Tat RNA Binding Domain ; _BMRB_accession_number 30511 _BMRB_flat_file_name bmr30511.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" 328 "13C chemical shifts" 134 "15N chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-10-24 original BMRB . stop_ _Original_release_date 2018-10-05 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 18358.910 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; GGGAUCUGUCACCCCAUUGA UCGCCGAGAGGCUGAUCUGG XUGGXUAGGCGGGUCCC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 24 G 2 25 G 3 26 G 4 27 A 5 28 U 6 29 C 7 30 U 8 31 G 9 32 U 10 33 C 11 34 A 12 35 C 13 36 C 14 37 C 15 38 C 16 39 A 17 40 U 18 41 U 19 42 G 20 43 A 21 44 U 22 45 C 23 46 G 24 47 C 25 48 C 26 49 G 27 50 A 28 51 G 29 52 A 30 60 G 31 61 G 32 62 C 33 63 U 34 64 G 35 65 A 36 66 U 37 67 C 38 68 U 39 69 G 40 70 G 41 71 RY 42 72 U 43 73 G 44 74 G 45 75 RY 46 76 U 47 77 A 48 78 G 49 79 G 50 80 C 51 81 G 52 82 G 53 83 G 54 84 U 55 85 C 56 86 C 57 87 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_ ###################### # Polymer residues # ###################### save_chem_comp_RY _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common "5'-3,6-dihydrocytidylic acid" _BMRB_code RY _PDB_code RY _Standard_residue_derivative . _Molecular_mass 325.212 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? H5'' H5'' H . 0 . ? H5' H5' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? H1 H1 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H3 H3 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H2 H2 H . 0 . ? H4 H4 H . 0 . ? H7 H7 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OP1 P ? ? DOUB O2 C2 ? ? SING O3' C3' ? ? SING O2' C2' ? ? SING P OP2 ? ? SING P O5' ? ? SING C2 N3 ? ? SING C2 N1 ? ? SING C3' C4' ? ? SING C3' C2' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' N1 ? ? SING N3 C4 ? ? SING N1 C6 ? ? SING C5' O5' ? ? SING C4 N4 ? ? DOUB C4 C5 ? ? SING C6 C5 ? ? SING P OP3 ? ? SING C5' H5'' ? ? SING C5' H5' ? ? SING C4' H4' ? ? SING C3' H3' ? ? SING O3' H1 ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' H1' ? ? SING N3 H3 ? ? SING N4 H41 ? ? SING N4 H42 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C6 H2 ? ? SING OP2 H4 ? ? SING OP3 H7 ? ? stop_ 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 Human 9606 Eukaryota Metazoa Homo sapiens $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 7SK Stem-loop 1 RNA, 0.5 mM [U-13C; U-15N] HIV-1 Tat RNA Binding Domain selectively labeled with the following schema: 1) R49, K50, R57, A58 2) K51, R52, Q54, R55 3) R53, Q54, R56, 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 '[U-13C; U-15N]' phosphates 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.5 mM 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 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' phosphates 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; 0.5 mM 7SK Stem-loop 1 RNA, 0.5 mM [U-13C; U-15N] HIV-1 Tat RNA Binding Domain selectively labeled with the following schema: 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]' phosphates 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 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' phosphates 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 Tat RNA Binding Domain, 100% 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' phosphates 10 mM 'natural abundance' NaCl 70 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '0.5 mM 7SK Stem-loop 1 RNA, 0.5 mM HIV-1 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' phosphates 10 mM 'natural abundance' NaCl 70 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_6 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 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 25144953.0 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_6 $sample_1 $sample_4 $sample_3 $sample_2 $sample_5 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 24 1 G H1' H 5.7041 . 1 2 24 1 G H2' H 4.7934 . 1 3 24 1 G H8 H 8.0388 . 1 4 24 1 G C1' C 94.2068 . 1 5 24 1 G C8 C 138.5252 . 1 6 25 2 G H1 H 12.5774 . 1 7 25 2 G H1' H 5.8017 . 1 8 25 2 G H8 H 7.4246 . 1 9 25 2 G C1' C 94.197 . 1 10 25 2 G C8 C 134.4788 . 1 11 25 2 G N1 N 149.4759 . 1 12 26 3 G H1 H 12.2279 . 1 13 26 3 G H1' H 5.6527 . 1 14 26 3 G H8 H 7.1051 . 1 15 26 3 G C1' C 94.1895 . 1 16 26 3 G C8 C 135.0696 . 1 17 26 3 G N1 N 148.8125 . 1 18 27 4 A H1' H 5.868 . 1 19 27 4 A H2 H 7.7556 . 1 20 27 4 A H8 H 7.522 . 1 21 27 4 A C1' C 91.9259 . 1 22 27 4 A C2 C 154.06 . 1 23 27 4 A C8 C 140.8389 . 1 24 28 5 U H1' H 5.2119 . 1 25 28 5 U H3 H 11.7358 . 1 26 28 5 U H5 H 5.2048 . 1 27 28 5 U H6 H 7.4084 . 1 28 28 5 U C1' C 94.6782 . 1 29 28 5 U C5 C 102.8768 . 1 30 28 5 U N3 N 156.9298 . 1 31 29 6 C H1' H 5.2787 . 1 32 29 6 C H5 H 5.4341 . 1 33 29 6 C H6 H 7.6436 . 1 34 29 6 C H41 H 8.3346 . 2 35 29 6 C H42 H 6.6357 . 2 36 30 7 U H1' H 5.3882 . 1 37 30 7 U H3 H 11.5183 . 1 38 30 7 U H5 H 5.4687 . 1 39 30 7 U H6 H 7.6185 . 1 40 30 7 U C1' C 94.9134 . 1 41 30 7 U C5 C 103.6109 . 1 42 30 7 U C6 C 143.2827 . 1 43 30 7 U N3 N 155.5009 . 1 44 31 8 G H1 H 12.6975 . 1 45 31 8 G H1' H 5.5833 . 1 46 31 8 G H8 H 7.7412 . 1 47 31 8 G C1' C 94.1289 . 1 48 31 8 G C8 C 139.3753 . 1 49 31 8 G N1 N 149.5202 . 1 50 32 9 U H1' H 5.3274 . 1 51 32 9 U H3 H 11.9783 . 1 52 32 9 U H5 H 5.0515 . 1 53 32 9 U H6 H 7.4726 . 1 54 32 9 U C1' C 95.1044 . 1 55 32 9 U C5 C 101.3284 . 1 56 32 9 U C6 C 142.1218 . 1 57 32 9 U N3 N 156.6746 . 1 58 33 10 C H1' H 5.5349 . 1 59 33 10 C H5 H 5.4258 . 1 60 33 10 C H6 H 7.7236 . 1 61 33 10 C H41 H 8.1725 . 2 62 33 10 C H42 H 6.553 . 2 63 34 11 A H1' H 5.7211 . 1 64 34 11 A H2 H 8.0216 . 1 65 34 11 A H8 H 8.0695 . 1 66 34 11 A C1' C 91.3789 . 1 67 34 11 A C2 C 153.9673 . 1 68 34 11 A C8 C 138.3118 . 1 69 35 12 C H1' H 5.2126 . 1 70 35 12 C H5 H 5.0461 . 1 71 35 12 C H6 H 7.2473 . 1 72 35 12 C H41 H 8.3082 . 2 73 35 12 C H42 H 6.7253 . 2 74 36 13 C H1' H 5.4002 . 1 75 36 13 C H5 H 5.3766 . 1 76 36 13 C H6 H 7.2057 . 1 77 36 13 C H41 H 8.0996 . 2 78 36 13 C H42 H 6.7726 . 2 79 37 14 C H1' H 5.3337 . 1 80 37 14 C H5 H 5.3753 . 1 81 37 14 C H6 H 7.671 . 1 82 37 14 C H41 H 8.355 . 2 83 37 14 C H42 H 6.9269 . 2 84 38 15 C H1' H 5.088 . 1 85 38 15 C H5 H 5.3975 . 1 86 38 15 C H6 H 7.495 . 1 87 38 15 C H41 H 8.3729 . 2 88 38 15 C H42 H 6.6971 . 2 89 39 16 A H1' H 5.7538 . 1 90 39 16 A H2 H 6.4905 . 1 91 39 16 A H8 H 7.8492 . 1 92 39 16 A C1' C 91.4957 . 1 93 39 16 A C2 C 152.6463 . 1 94 40 17 U H1' H 5.8779 . 1 95 40 17 U H3 H 11.6917 . 1 96 40 17 U H5 H 5.6394 . 1 97 40 17 U H6 H 7.7403 . 1 98 40 17 U C1' C 91.7358 . 1 99 40 17 U C5 C 103.9203 . 1 100 40 17 U C6 C 144.347 . 1 101 40 17 U N3 N 155.0085 . 1 102 41 18 U H1' H 5.5668 . 1 103 41 18 U H5 H 5.586 . 1 104 41 18 U H6 H 7.7259 . 1 105 41 18 U C1' C 90.5724 . 1 106 41 18 U C5 C 103.9266 . 1 107 41 18 U C6 C 144.1727 . 1 108 42 19 G H1 H 11.9728 . 1 109 42 19 G H1' H 5.7028 . 1 110 42 19 G H8 H 7.636 . 1 111 42 19 G C1' C 94.1615 . 1 112 42 19 G C8 C 137.9472 . 1 113 42 19 G N1 N 146.9509 . 1 114 43 20 A H1' H 5.9643 . 1 115 43 20 A H2 H 7.8829 . 1 116 43 20 A H8 H 7.7496 . 1 117 43 20 A C1' C 92.0919 . 1 118 43 20 A C2 C 154.0276 . 1 119 44 21 U H1' H 5.5015 . 1 120 44 21 U H3 H 13.8273 . 1 121 44 21 U H5 H 4.8331 . 1 122 44 21 U H6 H 7.1901 . 1 123 44 21 U C1' C 91.9368 . 1 124 44 21 U C5 C 100.7536 . 1 125 44 21 U C6 C 141.3643 . 1 126 44 21 U N3 N 165.1969 . 1 127 45 22 C H1' H 5.3316 . 1 128 45 22 C H5 H 5.4507 . 1 129 45 22 C H6 H 7.666 . 1 130 45 22 C H41 H 7.8414 . 2 131 45 22 C H42 H 6.1771 . 2 132 46 23 G H1 H 12.2283 . 1 133 46 23 G H1' H 5.4956 . 1 134 46 23 G H8 H 7.2477 . 1 135 46 23 G C1' C 94.6013 . 1 136 46 23 G C8 C 134.4692 . 1 137 46 23 G N1 N 148.766 . 1 138 47 24 C H1' H 5.2923 . 1 139 47 24 C H5 H 5.041 . 1 140 47 24 C H6 H 7.5743 . 1 141 47 24 C H41 H 8.4014 . 2 142 47 24 C H42 H 6.8052 . 2 143 48 25 C H1' H 5.455 . 1 144 48 25 C H5 H 5.3542 . 1 145 48 25 C H6 H 7.5984 . 1 146 48 25 C H41 H 7.9997 . 2 147 48 25 C H42 H 6.7613 . 2 148 49 26 G H1 H 10.3298 . 1 149 49 26 G H1' H 5.5769 . 1 150 49 26 G H8 H 7.3385 . 1 151 49 26 G C1' C 95.2265 . 1 152 49 26 G C8 C 136.4835 . 1 153 49 26 G N1 N 146.8733 . 1 154 50 27 A H1' H 5.5493 . 1 155 50 27 A H2 H 7.7851 . 1 156 50 27 A H8 H 8.1244 . 1 157 50 27 A C1' C 90.9117 . 1 158 50 27 A C2 C 154.06 . 1 159 50 27 A C8 C 139.9553 . 1 160 51 28 G H1 H 10.2752 . 1 161 51 28 G H1' H 4.963 . 1 162 51 28 G H8 H 7.421 . 1 163 51 28 G C1' C 93.4042 . 1 164 51 28 G C8 C 136.4641 . 1 165 51 28 G N1 N 148.0981 . 1 166 52 29 A H1' H 5.9433 . 1 167 52 29 A H2 H 8.0815 . 1 168 52 29 A H8 H 8.051 . 1 169 52 29 A C1' C 90.1803 . 1 170 52 29 A C2 C 155.6473 . 1 171 52 29 A C8 C 138.4242 . 1 172 60 30 G H1 H 12.4375 . 1 173 60 30 G H1' H 5.6511 . 1 174 60 30 G H8 H 7.8328 . 1 175 60 30 G C1' C 95.2252 . 1 176 60 30 G C8 C 139.546 . 1 177 60 30 G N1 N 147.8429 . 1 178 61 31 G H1 H 13.1346 . 1 179 61 31 G H1' H 5.6694 . 1 180 61 31 G H8 H 7.0339 . 1 181 61 31 G C1' C 94.1992 . 1 182 61 31 G C8 C 134.9507 . 1 183 61 31 G N1 N 150.9048 . 1 184 62 32 C H1' H 5.3733 . 1 185 62 32 C H5 H 4.95 . 1 186 62 32 C H6 H 7.2501 . 1 187 62 32 C H41 H 8.3837 . 2 188 62 32 C H42 H 6.9219 . 2 189 63 33 U H1' H 5.8739 . 1 190 63 33 U H3 H 10.4402 . 1 191 63 33 U H5 H 5.5868 . 1 192 63 33 U H6 H 7.7043 . 1 193 63 33 U C1' C 91.9261 . 1 194 63 33 U C5 C 103.9305 . 1 195 63 33 U C6 C 144.2695 . 1 196 63 33 U N3 N 154.0206 . 1 197 64 34 G H1 H 11.9554 . 1 198 64 34 G H1' H 5.8609 . 1 199 64 34 G H8 H 7.808 . 1 200 64 34 G C1' C 94.055 . 1 201 64 34 G C8 C 137.8792 . 1 202 64 34 G N1 N 146.7944 . 1 203 65 35 A H1' H 5.9452 . 1 204 65 35 A H2 H 7.6965 . 1 205 65 35 A H8 H 7.7493 . 1 206 65 35 A C1' C 92.055 . 1 207 65 35 A C2 C 153.6471 . 1 208 66 36 U H1' H 5.6221 . 1 209 66 36 U H3 H 14.0293 . 1 210 66 36 U H5 H 5.4592 . 1 211 66 36 U H6 H 7.3889 . 1 212 66 36 U C1' C 91.6765 . 1 213 66 36 U C5 C 103.7069 . 1 214 66 36 U C6 C 141.6742 . 1 215 66 36 U N3 N 164.0742 . 1 216 67 37 C H1' H 5.0415 . 1 217 67 37 C H5 H 5.257 . 1 218 67 37 C H6 H 7.2767 . 1 219 67 37 C H41 H 8.0951 . 2 220 67 37 C H42 H 6.5106 . 2 221 68 38 U H1' H 5.611 . 1 222 68 38 U H3 H 13.1917 . 1 223 68 38 U H5 H 5.2098 . 1 224 68 38 U H6 H 7.7277 . 1 225 68 38 U C1' C 92.5758 . 1 226 68 38 U C5 C 102.291 . 1 227 68 38 U C6 C 144.3953 . 1 228 68 38 U N3 N 162.8096 . 1 229 69 39 G H1 H 12.4181 . 1 230 69 39 G H1' H 5.4486 . 1 231 69 39 G H8 H 6.6086 . 1 232 69 39 G C1' C 95.2265 . 1 233 69 39 G C8 C 139.5793 . 1 234 69 39 G N1 N 149.3548 . 1 235 70 40 G H1 H 12.561 . 1 236 70 40 G H1' H 5.6732 . 1 237 70 40 G H8 H 7.452 . 1 238 70 40 G C1' C 94.1905 . 1 239 70 40 G C8 C 135.2359 . 1 240 70 40 G N1 N 149.8656 . 1 241 71 41 RY H1' H 5.9206 . 1 242 71 41 RY H5 H 5.8341 . 1 243 71 41 RY H6 H 7.5543 . 1 244 72 42 U H1' H 5.8567 . 1 245 72 42 U H5 H 5.7996 . 1 246 72 42 U H6 H 7.6989 . 1 247 72 42 U C1' C 92.1368 . 1 248 72 42 U C5 C 104.5421 . 1 249 72 42 U C6 C 144.5213 . 1 250 73 43 G H1 H 12.2211 . 1 251 73 43 G H1' H 5.6431 . 1 252 73 43 G H8 H 7.418 . 1 253 73 43 G C1' C 95.2383 . 1 254 73 43 G C8 C 134.5509 . 1 255 73 43 G N1 N 148.5588 . 1 256 74 44 G H1 H 13.1142 . 1 257 74 44 G H1' H 5.7594 . 1 258 74 44 G H8 H 7.4682 . 1 259 74 44 G C1' C 94.2185 . 1 260 74 44 G C8 C 134.6832 . 1 261 74 44 G N1 N 150.2731 . 1 262 75 45 RY H1' H 5.6698 . 1 263 75 45 RY H5 H 5.2911 . 1 264 75 45 RY H6 H 7.4889 . 1 265 76 46 U H1' H 5.7524 . 1 266 76 46 U H5 H 5.6691 . 1 267 76 46 U H6 H 7.6505 . 1 268 76 46 U C1' C 92.3307 . 1 269 76 46 U C5 C 104.0104 . 1 270 76 46 U C6 C 144.5213 . 1 271 77 47 A H1' H 5.9649 . 1 272 77 47 A H8 H 8.248 . 1 273 77 47 A C1' C 90.1864 . 1 274 77 47 A C8 C 140.0268 . 1 275 78 48 G H1 H 12.2302 . 1 276 78 48 G H1' H 5.752 . 1 277 78 48 G H8 H 7.8534 . 1 278 78 48 G C1' C 94.1689 . 1 279 78 48 G C8 C 136.179 . 1 280 78 48 G N1 N 142.165 . 1 281 79 49 G H1 H 11.1906 . 1 282 79 49 G H1' H 5.4544 . 1 283 79 49 G H8 H 7.3192 . 1 284 79 49 G C1' C 95.2028 . 1 285 79 49 G C8 C 134.6692 . 1 286 79 49 G N1 N 143.8625 . 1 287 80 50 C H1' H 5.2607 . 1 288 80 50 C H5 H 5.2064 . 1 289 80 50 C H6 H 7.4033 . 1 290 80 50 C H41 H 8.478 . 2 291 80 50 C H42 H 6.655 . 2 292 81 51 G H1 H 10.2089 . 1 293 81 51 G H1' H 5.6207 . 1 294 81 51 G H8 H 7.2241 . 1 295 81 51 G C1' C 94.1649 . 1 296 81 51 G C8 C 134.4111 . 1 297 81 51 G N1 N 139.5788 . 1 298 82 52 G H1 H 12.5701 . 1 299 82 52 G H1' H 5.6358 . 1 300 82 52 G H8 H 7.147 . 1 301 82 52 G C1' C 94.1872 . 1 302 82 52 G C8 C 135.1074 . 1 303 82 52 G N1 N 150.0373 . 1 304 83 53 G H1 H 11.3435 . 1 305 83 53 G H1' H 5.6665 . 1 306 83 53 G H8 H 7.0621 . 1 307 83 53 G C1' C 94.2084 . 1 308 83 53 G C8 C 135.0898 . 1 309 83 53 G N1 N 143.6461 . 1 310 84 54 U H1' H 5.3344 . 1 311 84 54 U H3 H 14.2667 . 1 312 84 54 U H5 H 5.0443 . 1 313 84 54 U H6 H 7.6616 . 1 314 84 54 U C1' C 94.4912 . 1 315 84 54 U C5 C 101.3521 . 1 316 84 54 U C6 C 143.5142 . 1 317 84 54 U N3 N 165.9741 . 1 318 85 55 C H1' H 5.4559 . 1 319 85 55 C H5 H 5.4979 . 1 320 85 55 C H6 H 7.8033 . 1 321 85 55 C H41 H 8.2976 . 2 322 85 55 C H42 H 6.8648 . 2 323 86 56 C H1' H 5.4177 . 1 324 86 56 C H5 H 5.3337 . 1 325 86 56 C H6 H 7.6994 . 1 326 86 56 C H41 H 8.2048 . 2 327 86 56 C H42 H 6.7868 . 2 328 87 57 C H1' H 5.5864 . 1 329 87 57 C H5 H 5.3563 . 1 330 87 57 C H6 H 7.5429 . 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_6 $sample_1 $sample_4 $sample_3 $sample_2 $sample_5 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 8.2179 . 1 2 44 1 GLY HA2 H 3.7355 . 2 3 45 2 ILE H H 8.3922 . 1 4 45 2 ILE HA H 4.0353 . 1 5 45 2 ILE HB H 1.6108 . 1 6 45 2 ILE HG12 H 1.2855 . 2 7 45 2 ILE HG13 H 1.2449 . 2 8 45 2 ILE HG2 H 0.9857 . 1 9 45 2 ILE HD1 H 0.6498 . 1 10 46 3 SER H H 8.2825 . 1 11 46 3 SER HA H 4.3312 . 1 12 46 3 SER HB2 H 3.6646 . 2 13 46 3 SER HB3 H 3.7037 . 2 14 47 4 TYR H H 8.2141 . 1 15 47 4 TYR HA H 4.3997 . 1 16 47 4 TYR HB2 H 2.7819 . 2 17 47 4 TYR HB3 H 2.9513 . 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 8.2179 . 1 23 48 5 GLY HA2 H 3.7115 . 2 24 49 6 ARG H H 7.8164 . 1 25 49 6 ARG HA H 4.1995 . 1 26 49 6 ARG HB2 H 1.6706 . 2 27 49 6 ARG HB3 H 1.6563 . 2 28 49 6 ARG HG2 H 1.4667 . 2 29 49 6 ARG HG3 H 1.4315 . 2 30 49 6 ARG HD2 H 3.1208 . 2 31 49 6 ARG HD3 H 3.0902 . 2 32 49 6 ARG HE H 6.926 . 1 33 49 6 ARG CA C 55.2095 . 1 34 49 6 ARG CB C 31.0759 . 1 35 49 6 ARG CG C 27.0767 . 1 36 49 6 ARG CD C 43.1732 . 1 37 49 6 ARG N N 120.1776 . 1 38 49 6 ARG NE N 84.7242 . 1 39 50 7 LYS H H 8.3041 . 1 40 50 7 LYS HA H 4.1437 . 1 41 50 7 LYS HB2 H 1.6018 . 2 42 50 7 LYS HB3 H 1.545 . 2 43 50 7 LYS HG2 H 1.2623 . 2 44 50 7 LYS HG3 H 1.2298 . 2 45 50 7 LYS HD2 H 1.5228 . 2 46 50 7 LYS HD3 H 1.5029 . 2 47 50 7 LYS HE2 H 2.8722 . 2 48 50 7 LYS HE3 H 2.8295 . 2 49 50 7 LYS HZ H 7.4648 . 1 50 50 7 LYS CA C 55.905 . 1 51 50 7 LYS CB C 32.9099 . 1 52 50 7 LYS CG C 24.5475 . 1 53 50 7 LYS CD C 28.9999 . 1 54 50 7 LYS CE C 41.8043 . 1 55 50 7 LYS N N 123.5282 . 1 56 50 7 LYS NZ N 47.3444 . 1 57 51 8 LYS H H 8.248 . 1 58 51 8 LYS HA H 3.9599 . 1 59 51 8 LYS HB2 H 1.5889 . 2 60 51 8 LYS HB3 H 1.5525 . 2 61 51 8 LYS HG2 H 1.177 . 2 62 51 8 LYS HG3 H 1.1266 . 2 63 51 8 LYS HD2 H 1.5242 . 2 64 51 8 LYS HD3 H 1.4923 . 2 65 51 8 LYS HE2 H 2.6666 . 2 66 51 8 LYS HE3 H 2.5369 . 2 67 51 8 LYS HZ H 7.5735 . 1 68 51 8 LYS CA C 56.0845 . 1 69 51 8 LYS CB C 33.1599 . 1 70 51 8 LYS CG C 24.3261 . 1 71 51 8 LYS CD C 28.8473 . 1 72 51 8 LYS CE C 41.8676 . 1 73 51 8 LYS N N 125.4019 . 1 74 51 8 LYS NZ N 47.1983 . 1 75 52 9 ARG H H 8.2744 . 1 76 52 9 ARG HA H 4.0927 . 1 77 52 9 ARG HB2 H 1.4539 . 2 78 52 9 ARG HB3 H 1.3432 . 2 79 52 9 ARG HG2 H 1.3442 . 2 80 52 9 ARG HG3 H 1.2956 . 2 81 52 9 ARG HD2 H 2.8315 . 2 82 52 9 ARG HD3 H 2.7182 . 2 83 52 9 ARG HE H 7.2176 . 1 84 52 9 ARG CA C 56.0239 . 1 85 52 9 ARG CB C 28.851 . 1 86 52 9 ARG CG C 27.0916 . 1 87 52 9 ARG CD C 41.7629 . 1 88 52 9 ARG N N 125.4019 . 1 89 52 9 ARG NE N 82.5798 . 1 90 53 10 ARG H H 8.0744 . 1 91 53 10 ARG HA H 4.2348 . 1 92 53 10 ARG HB2 H 1.4357 . 2 93 53 10 ARG HB3 H 1.3181 . 2 94 53 10 ARG HG2 H 1.1818 . 2 95 53 10 ARG HG3 H 1.1266 . 2 96 53 10 ARG HD2 H 2.8133 . 2 97 53 10 ARG HD3 H 2.6986 . 2 98 53 10 ARG HE H 7.0667 . 1 99 53 10 ARG CA C 54.4399 . 1 100 53 10 ARG CB C 33.2594 . 1 101 53 10 ARG CG C 27.3577 . 1 102 53 10 ARG CD C 42.6299 . 1 103 53 10 ARG N N 121.4119 . 1 104 53 10 ARG NE N 84.5636 . 1 105 54 11 GLN H H 8.4384 . 1 106 54 11 GLN HA H 4.0262 . 1 107 54 11 GLN HB2 H 1.4612 . 2 108 54 11 GLN HB3 H 1.4671 . 2 109 54 11 GLN HG2 H 1.5979 . 2 110 54 11 GLN HG3 H 1.5773 . 2 111 54 11 GLN HE21 H 7.9682 . 2 112 54 11 GLN HE22 H 7.1228 . 2 113 54 11 GLN CA C 56.1769 . 1 114 54 11 GLN CB C 27.0521 . 1 115 54 11 GLN CG C 30.2013 . 1 116 54 11 GLN N N 124.247 . 1 117 54 11 GLN NE2 N 113.4009 . 1 118 55 12 ARG H H 8.3692 . 1 119 55 12 ARG HA H 3.9927 . 1 120 55 12 ARG HB2 H 1.4904 . 2 121 55 12 ARG HB3 H 1.4671 . 2 122 55 12 ARG HG2 H 1.3341 . 2 123 55 12 ARG HG3 H 1.2408 . 2 124 55 12 ARG HD2 H 3.0805 . 2 125 55 12 ARG HD3 H 3.0547 . 2 126 55 12 ARG HE H 7.2745 . 1 127 55 12 ARG CA C 56.0827 . 1 128 55 12 ARG CB C 33.268 . 1 129 55 12 ARG CG C 24.4822 . 1 130 55 12 ARG CD C 43.1006 . 1 131 55 12 ARG N N 127.9644 . 1 132 55 12 ARG NE N 84.459 . 1 133 56 13 ARG H H 8.3542 . 1 134 56 13 ARG HA H 3.3928 . 1 135 56 13 ARG HB2 H 1.9401 . 2 136 56 13 ARG HB3 H 1.843 . 2 137 56 13 ARG HG2 H 1.7756 . 2 138 56 13 ARG HG3 H 1.2234 . 2 139 56 13 ARG HD2 H 3.081 . 2 140 56 13 ARG HD3 H 3.0164 . 2 141 56 13 ARG HE H 7.54 . 1 142 56 13 ARG CA C 55.8693 . 1 143 56 13 ARG CB C 33.3894 . 1 144 56 13 ARG CG C 29.345 . 1 145 56 13 ARG CD C 43.1131 . 1 146 56 13 ARG N N 124.247 . 1 147 56 13 ARG NE N 84.5306 . 1 148 57 14 ARG H H 8.3352 . 1 149 57 14 ARG HA H 4.0879 . 1 150 57 14 ARG HB2 H 1.5965 . 2 151 57 14 ARG HB3 H 1.5812 . 2 152 57 14 ARG HG2 H 1.4561 . 2 153 57 14 ARG HG3 H 1.3725 . 2 154 57 14 ARG HD2 H 3.0302 . 2 155 57 14 ARG HD3 H 2.9956 . 2 156 57 14 ARG HE H 7.0678 . 1 157 57 14 ARG CA C 55.9999 . 1 158 57 14 ARG CB C 31.0747 . 1 159 57 14 ARG CG C 26.3179 . 1 160 57 14 ARG CD C 43.1685 . 1 161 57 14 ARG N N 123.649 . 1 162 57 14 ARG NE N 84.7242 . 1 163 58 15 ALA H H 8.3608 . 1 164 58 15 ALA HA H 4.484 . 1 165 58 15 ALA CA C 52.3324 . 1 166 58 15 ALA CB C 19.1727 . 1 167 58 15 ALA N N 125.3769 . 1 168 59 16 HIS H H 8.4491 . 1 169 59 16 HIS HA H 4.5544 . 1 170 59 16 HIS HB2 H 3.151 . 2 171 59 16 HIS HB3 H 3.596 . 2 172 59 16 HIS HD2 H 7.2482 . 1 173 59 16 HIS HE1 H 8.1319 . 1 174 60 17 GLN H H 8.172 . 1 175 60 17 GLN HA H 4.0428 . 1 176 60 17 GLN HB2 H 2.0045 . 2 177 60 17 GLN HB3 H 1.7955 . 2 178 60 17 GLN HG2 H 2.1725 . 2 179 60 17 GLN HG3 H 2.2257 . 2 stop_ save_