data_30724 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Cap1G-TPUA ; _BMRB_accession_number 30724 _BMRB_flat_file_name bmr30724.str _Entry_type original _Submission_date 2020-02-18 _Accession_date 2020-02-18 _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 Summers M. F. . 2 Brown J. D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 613 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-27 original BMRB . stop_ _Original_release_date 2020-04-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis for Transcriptional Start Site Control of HIV-1 RNA Fate ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Summers M. F. . 2 Brown J. D. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA (130-MER)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 41923.793 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; XGUCUCUCUUGUUAGACCAG GUCGAGCCCGGGAGCUCUCU GGCUAGCAAGGAACCCACUG CUUAAGCCUCAAUAAAGCUU GCCUUGAGUGCCUCAAGCAG UGUGUGCCCAUCUCGAGAGA GAUGGGUGCG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 M7G 2 3 G 3 4 U 4 5 C 5 6 U 6 7 C 7 8 U 8 9 C 9 10 U 10 11 U 11 12 G 12 13 U 13 14 U 14 15 A 15 16 G 16 17 A 17 18 C 18 19 C 19 20 A 20 21 G 21 22 G 22 23 U 23 24 C 24 25 G 25 26 A 26 27 G 27 28 C 28 29 C 29 30 C 30 31 G 31 32 G 32 33 G 33 34 A 34 35 G 35 36 C 36 37 U 37 38 C 38 39 U 39 40 C 40 41 U 41 42 G 42 43 G 43 44 C 44 45 U 45 46 A 46 47 G 47 48 C 48 49 A 49 50 A 50 51 G 51 52 G 52 53 A 53 54 A 54 55 C 55 56 C 56 57 C 57 58 A 58 59 C 59 60 U 60 61 G 61 62 C 62 63 U 63 64 U 64 65 A 65 66 A 66 67 G 67 68 C 68 69 C 69 70 U 70 71 C 71 72 A 72 73 A 73 74 U 74 75 A 75 76 A 76 77 A 77 78 G 78 79 C 79 80 U 80 81 U 81 82 G 82 83 C 83 84 C 84 85 U 85 86 U 86 87 G 87 88 A 88 89 G 89 90 U 90 91 G 91 92 C 92 93 C 93 94 U 94 95 C 95 96 A 96 97 A 97 98 G 98 99 C 99 100 A 100 101 G 101 102 U 102 103 G 103 104 U 104 105 G 105 106 U 106 107 G 107 108 C 108 109 C 109 110 C 110 111 A 111 112 U 112 113 C 113 114 U 114 115 C 115 116 G 116 117 A 117 118 G 118 119 A 119 120 G 120 349 A 121 350 G 122 351 A 123 352 U 124 353 G 125 354 G 126 355 G 127 356 U 128 357 G 129 358 C 130 359 G stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_M7G _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE _BMRB_code M7G _PDB_code M7G _Standard_residue_derivative . _Molecular_mass 459.243 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? C5' C5' C . 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 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? CM7 CM7 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOA2 HOA2 H . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? HN1 HN1 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 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 PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O3A PB ? ? SING O5' C5' ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? SING C8 N7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING N7 CM7 ? ? SING N7 C5 ? ? SING CM7 HM71 ? ? SING CM7 HM72 ? ? SING CM7 HM73 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 HN1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING N3 C4 ? ? 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 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '150 uM 1H Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM 1H KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '150 uM Gh Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM Gh KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '150 uM A2rGr Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM A2rGr KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '150 uM GhU6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM GhU6r KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '150 uM U6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM U6r KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details '150 uM C6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM C6r KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details '150 uM C6rU6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM C6rU6r KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details '150 uM AhCh Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM AhCh KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details '150 uM U6r Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM U6r KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solution _Details '150 uM 1H Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM 1H KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type solution _Details '150 uM Gh Cap1G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 150 uM Gh KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' stop_ save_ save_sample_12 _Saveframe_category sample _Sample_type solution _Details '150 uM 1H 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM 1H stop_ save_ save_sample_13 _Saveframe_category sample _Sample_type solution _Details '150 uM Ah 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM Ah stop_ save_ save_sample_14 _Saveframe_category sample _Sample_type solution _Details '150 uM Ch 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM Ch stop_ save_ save_sample_15 _Saveframe_category sample _Sample_type solution _Details '150 uM Uh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM Uh stop_ save_ save_sample_16 _Saveframe_category sample _Sample_type solution _Details '150 uM A2rCr 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM A2rCr stop_ save_ save_sample_17 _Saveframe_category sample _Sample_type solution _Details '150 uM A2rUr 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM A2rUr stop_ save_ save_sample_18 _Saveframe_category sample _Sample_type solution _Details '150 uM C6rUr 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM C6rUr stop_ save_ save_sample_19 _Saveframe_category sample _Sample_type solution _Details '150 uM CrU6r 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM CrU6r stop_ save_ save_sample_20 _Saveframe_category sample _Sample_type solution _Details '150 uM AhCh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM AhCh stop_ save_ save_sample_21 _Saveframe_category sample _Sample_type solution _Details '150 uM ChGh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM ChGh stop_ save_ save_sample_22 _Saveframe_category sample _Sample_type solution _Details '150 uM GhUh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM GhUh stop_ save_ save_sample_23 _Saveframe_category sample _Sample_type solution _Details '150 uM AhUh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 mM KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 mM 'natural abundance' $entity_1 150 uM AhUh stop_ save_ save_sample_24 _Saveframe_category sample _Sample_type solution _Details '150 uM AhGh 2G-TPUA, 10 mM Deuterated KH2PO4, 1 mM MgCl2, 122 M KCl, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling KH2PO4 10 mM Deuterated MgCl2 1 mM 'natural abundance' KCl 122 M 'natural abundance' $entity_1 150 uM AhGh stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRFx _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task processing 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' 'data analysis' '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 'geometry optimization' refinement '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 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _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_2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_6 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_7 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_8 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_9 save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_10 save_ save_2D_1H-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_11 save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_12 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_13 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_14 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_15 save_ save_2D_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_16 save_ save_2D_1H-1H_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_17 save_ save_2D_1H-1H_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_18 save_ save_2D_1H-1H_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_19 save_ save_2D_1H-1H_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_20 save_ save_2D_1H-1H_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_21 save_ save_2D_1H-1H_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_22 save_ save_2D_1H-1H_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_23 save_ save_2D_1H-1H_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_24 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' 133 . mM pH 7.4 . pH pressure 1 . atm temperature 308 . 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 water H 1 protons ppm 4.78 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 $sample_8 $sample_9 $sample_10 $sample_11 $sample_12 $sample_13 $sample_14 $sample_15 $sample_16 $sample_17 $sample_18 $sample_19 $sample_20 $sample_21 $sample_22 $sample_23 $sample_24 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 2 1 M7G H1' H 5.6679 0.0141 1 2 2 1 M7G H2' H 4.8060 0.0134 1 3 2 1 M7G H3' H 4.3268 0.0141 1 4 2 1 M7G H81 H 8.4910 0.0094 1 5 2 1 M7G HM71 H 3.3814 0.0096 2 6 3 2 G H1' H 5.4661 0.0098 1 7 3 2 G H2' H 4.4237 0.0141 1 8 3 2 G H3' H 4.4364 0.0141 1 9 3 2 G H8 H 7.2727 0.0094 1 10 4 3 U H1' H 5.9159 0.0094 1 11 4 3 U H2' H 4.5917 0.0141 1 12 4 3 U H3' H 4.5154 0.0141 1 13 4 3 U H5 H 5.1065 0.0225 1 14 4 3 U H6 H 7.6862 0.0095 1 15 5 4 C H1' H 6.0509 0.0094 1 16 5 4 C H2' H 4.3288 0.0141 1 17 5 4 C H3' H 4.4765 0.0141 1 18 5 4 C H5 H 5.9737 0.0132 1 19 5 4 C H6 H 7.9027 0.0084 1 20 6 5 U H1' H 5.6740 0.0094 1 21 6 5 U H2' H 4.4302 0.0141 1 22 6 5 U H3' H 4.4895 0.0141 1 23 6 5 U H5 H 5.7583 0.0075 1 24 6 5 U H6 H 7.9139 0.0046 1 25 7 6 C H1' H 5.9436 0.0094 1 26 7 6 C H2' H 4.4731 0.0141 1 27 7 6 C H3' H 4.5486 0.0141 1 28 7 6 C H5 H 5.118 0.0050 1 29 7 6 C H6 H 7.8440 0.0086 1 30 8 7 U H1' H 5.9547 0.0094 1 31 8 7 U H2' H 4.4813 0.0141 1 32 8 7 U H3' H 4.7056 0.0141 1 33 8 7 U H5 H 5.9167 0.0125 1 34 8 7 U H6 H 7.8804 0.0099 1 35 9 8 C H1' H 5.5452 0.0141 1 36 9 8 C H2' H 4.3449 0.0000 1 37 9 8 C H3' H 4.5389 0.0000 1 38 9 8 C H5 H 5.6010 0.0116 1 39 9 8 C H6 H 7.8438 0.0079 1 40 10 9 U H1' H 5.5298 0.0141 1 41 10 9 U H2' H 4.4992 0.0134 1 42 10 9 U H3' H 4.5415 0.0000 1 43 10 9 U H5 H 5.3623 0.0158 1 44 10 9 U H6 H 7.9191 0.0150 1 45 11 10 U H1' H 5.6285 0.0098 1 46 11 10 U H2' H 4.5623 0.0141 1 47 11 10 U H3' H 4.6323 0.0141 1 48 11 10 U H5 H 5.5582 0.0088 1 49 11 10 U H6 H 7.9409 0.0117 1 50 12 11 G H1' H 5.7238 0.0090 1 51 12 11 G H2' H 4.6350 0.0141 1 52 12 11 G H3' H 4.3917 0.0141 1 53 12 11 G H8 H 7.6419 0.0094 1 54 13 12 U H1' H 5.3389 0.0094 1 55 13 12 U H2' H 4.0665 0.0141 1 56 13 12 U H3' H 4.5523 0.0141 1 57 13 12 U H5 H 5.4341 0.0214 1 58 13 12 U H6 H 7.6809 0.0101 1 59 14 13 U H1' H 5.5883 0.0094 1 60 14 13 U H2' H 4.5640 0.0134 1 61 14 13 U H3' H 4.5924 0.0000 1 62 14 13 U H5 H 5.5447 0.0158 1 63 14 13 U H6 H 7.9555 0.0074 1 64 15 14 A H1' H 5.7961 0.0094 1 65 15 14 A H2 H 6.6959 0.0028 1 66 15 14 A H2' H 4.5061 0.0141 1 67 15 14 A H3' H 4.6403 0.0141 1 68 15 14 A H8 H 8.0542 0.0094 1 69 16 15 G H1' H 5.7016 0.0094 1 70 16 15 G H2' H 4.4106 0.0141 1 71 16 15 G H3' H 4.7132 0.0141 1 72 16 15 G H8 H 7.5250 0.0094 1 73 17 16 A H1' H 6.1730 0.0098 1 74 17 16 A H2 H 8.2301 0.0048 1 75 17 16 A H2' H 4.8317 0.0141 1 76 17 16 A H3' H 4.8532 0.0141 1 77 17 16 A H8 H 8.3810 0.0094 1 78 18 17 C H1' H 5.3972 0.0098 1 79 18 17 C H2' H 4.2573 0.0000 1 80 18 17 C H3' H 4.3463 0.0000 1 81 18 17 C H5 H 5.3632 0.0225 1 82 18 17 C H6 H 7.6471 0.0150 1 83 19 18 C H1' H 5.4808 0.0141 1 84 19 18 C H2' H 4.5209 0.0000 1 85 19 18 C H3' H 4.5596 0.0000 1 86 19 18 C H5 H 5.4545 0.0060 1 87 19 18 C H6 H 7.7619 0.0150 1 88 20 19 A H1' H 5.9178 0.0094 1 89 20 19 A H2 H 7.0591 0.0037 1 90 20 19 A H2' H 4.7376 0.0141 1 91 20 19 A H3' H 4.6714 0.0141 1 92 20 19 A H8 H 7.9942 0.0094 1 93 21 20 G H1' H 5.5129 0.0141 1 94 21 20 G H2' H 4.3971 0.0000 1 95 21 20 G H3' H 4.4214 0.0000 1 96 21 20 G H8 H 7.0565 0.0091 1 97 22 21 G H1' H 5.7117 0.0080 1 98 22 21 G H2' H 4.6594 0.0000 1 99 22 21 G H3' H 4.2928 0.0000 1 100 22 21 G H8 H 7.3220 0.0075 1 101 23 22 U H1' H 5.8516 0.0094 1 102 23 22 U H2' H 4.3255 0.0141 1 103 23 22 U H3' H 4.4100 0.0141 1 104 23 22 U H5 H 5.5991 0.0214 1 105 23 22 U H6 H 7.6933 0.0150 1 106 24 23 C H1' H 5.9027 0.0094 1 107 24 23 C H2' H 4.3154 0.0141 1 108 24 23 C H3' H 4.4680 0.0141 1 109 24 23 C H5 H 5.9085 0.0127 1 110 24 23 C H6 H 7.8411 0.0048 1 111 25 24 G H1' H 5.6673 0.0094 1 112 25 24 G H2' H 4.8255 0.0141 1 113 25 24 G H3' H 4.5720 0.0141 1 114 25 24 G H8 H 7.7147 0.0094 1 115 26 25 A H1' H 6.0511 0.0094 1 116 26 25 A H2 H 7.5329 0.0047 1 117 26 25 A H2' H 4.7375 0.0134 1 118 26 25 A H3' H 4.5745 0.0141 1 119 26 25 A H8 H 7.9238 0.0094 1 120 27 26 G H1' H 5.6763 0.0098 1 121 27 26 G H2' H 4.4087 0.0000 1 122 27 26 G H3' H 4.4565 0.0000 1 123 27 26 G H8 H 7.2347 0.0134 1 124 28 27 C H1' H 5.5184 0.0146 1 125 28 27 C H2' H 4.2409 0.0000 1 126 28 27 C H3' H 4.4252 0.0000 1 127 28 27 C H5 H 5.1595 0.0085 1 128 28 27 C H6 H 7.5335 0.0086 1 129 29 28 C H1' H 5.8835 0.0000 1 130 29 28 C H2' H 4.2553 0.0000 1 131 29 28 C H3' H 4.3987 0.0000 1 132 29 28 C H5 H 5.4968 0.0225 1 133 29 28 C H6 H 7.5179 0.0105 1 134 30 29 C H1' H 5.8287 0.0141 1 135 30 29 C H2' H 4.2939 0.0000 1 136 30 29 C H3' H 4.4131 0.0000 1 137 30 29 C H5 H 6.0528 0.0158 1 138 30 29 C H6 H 7.7792 0.0125 1 139 31 30 G H1' H 5.4632 0.0094 1 140 31 30 G H2' H 4.6180 0.0141 1 141 31 30 G H3' H 4.7165 0.0141 1 142 31 30 G H8 H 7.7930 0.0094 1 143 32 31 G H1' H 5.5219 0.0051 1 144 32 31 G H2' H 4.4993 0.0141 1 145 32 31 G H3' H 4.6563 0.0141 1 146 32 31 G H8 H 7.5789 0.0094 1 147 33 32 G H1' H 5.9133 0.0098 1 148 33 32 G H2' H 4.5244 0.0141 1 149 33 32 G H3' H 4.9313 0.0114 1 150 33 32 G H8 H 7.9043 0.0037 1 151 34 33 A H1' H 6.0616 0.0094 1 152 34 33 A H2 H 8.2711 0.0048 1 153 34 33 A H2' H 4.9279 0.0134 1 154 34 33 A H3' H 4.6290 0.0141 1 155 34 33 A H8 H 8.3902 0.0061 1 156 35 34 G H1' H 5.4046 0.0098 1 157 35 34 G H2' H 4.4366 0.0000 1 158 35 34 G H3' H 4.3544 0.0000 1 159 35 34 G H8 H 7.4072 0.0083 1 160 36 35 C H1' H 5.5574 0.0141 1 161 36 35 C H2' H 4.4476 0.0000 1 162 36 35 C H3' H 4.5694 0.0000 1 163 36 35 C H5 H 5.2332 0.0101 1 164 36 35 C H6 H 7.7956 0.0106 1 165 37 36 U H1' H 5.6024 0.0077 1 166 37 36 U H2' H 4.5380 0.0000 1 167 37 36 U H3' H 4.4901 0.0000 1 168 37 36 U H5 H 5.4102 0.0214 1 169 37 36 U H6 H 7.8668 0.0091 1 170 38 37 C H1' H 5.5188 0.0098 1 171 38 37 C H2' H 4.6539 0.0000 1 172 38 37 C H3' H 4.4132 0.0000 1 173 38 37 C H5 H 5.6179 0.0158 1 174 38 37 C H6 H 7.7101 0.0094 1 175 39 38 U H1' H 5.6192 0.0000 1 176 39 38 U H2' H 4.1432 0.0000 1 177 39 38 U H3' H 4.5289 0.0000 1 178 39 38 U H5 H 5.6087 0.0000 1 179 39 38 U H6 H 7.7652 0.0000 1 180 40 39 C H1' H 5.5483 0.0090 1 181 40 39 C H2' H 4.4055 0.0000 1 182 40 39 C H3' H 4.5524 0.0000 1 183 40 39 C H5 H 5.8496 0.0071 1 184 40 39 C H6 H 7.8769 0.0000 1 185 41 40 U H1' H 5.5141 0.0141 1 186 41 40 U H2' H 4.5889 0.0000 1 187 41 40 U H3' H 4.5880 0.0000 1 188 41 40 U H5 H 5.3388 0.0135 1 189 41 40 U H6 H 7.8433 0.0158 1 190 42 41 G H1' H 5.8029 0.0141 1 191 42 41 G H2' H 4.5818 0.0000 1 192 42 41 G H3' H 4.5883 0.0000 1 193 42 41 G H8 H 7.6559 0.0134 1 194 43 42 G H1' H 5.6195 0.0141 1 195 43 42 G H2' H 4.4609 0.0000 1 196 43 42 G H3' H 4.4498 0.0000 1 197 43 42 G H8 H 7.0541 0.0094 1 198 44 43 C H1' H 5.3905 0.0141 1 199 44 43 C H2' H 4.4152 0.0000 1 200 44 43 C H3' H 4.4493 0.0000 1 201 44 43 C H5 H 5.2320 0.0214 1 202 44 43 C H6 H 7.6393 0.0151 1 203 45 44 U H1' H 5.4363 0.0141 1 204 45 44 U H2' H 4.5568 0.0134 1 205 45 44 U H3' H 4.5773 0.0000 1 206 45 44 U H5 H 5.5245 0.0158 1 207 45 44 U H6 H 7.9760 0.0150 1 208 46 45 A H1' H 6.0005 0.0094 1 209 46 45 A H2 H 6.5901 0.0033 1 210 46 45 A H2' H 4.5343 0.0141 1 211 46 45 A H3' H 4.7151 0.0141 1 212 46 45 A H8 H 8.1137 0.0134 1 213 47 46 G H1' H 5.5626 0.0141 1 214 47 46 G H2' H 4.5084 0.0000 1 215 47 46 G H3' H 4.2598 0.0000 1 216 47 46 G H8 H 7.0086 0.0094 1 217 48 47 C H1' H 5.4046 0.0094 1 218 48 47 C H2' H 4.4522 0.0141 1 219 48 47 C H3' H 4.5161 0.0141 1 220 48 47 C H5 H 5.1878 0.0080 1 221 48 47 C H6 H 7.5616 0.0141 1 222 49 48 A H1' H 5.8323 0.0094 1 223 49 48 A H2 H 6.6860 0.0094 1 224 49 48 A H2' H 4.5575 0.0134 1 225 49 48 A H3' H 4.6791 0.0141 1 226 49 48 A H8 H 7.8632 0.0094 1 227 50 49 A H1' H 5.8656 0.0094 1 228 50 49 A H2 H 7.4211 0.0047 1 229 50 49 A H2' H 4.5658 0.0134 1 230 50 49 A H3' H 4.5616 0.0141 1 231 50 49 A H8 H 7.7045 0.0098 1 232 51 50 G H1' H 5.4278 0.0098 1 233 51 50 G H2' H 4.4922 0.0141 1 234 51 50 G H3' H 4.4079 0.0141 1 235 51 50 G H8 H 6.8099 0.0094 1 236 52 51 G H1' H 5.6265 0.0094 1 237 52 51 G H2' H 4.6209 0.0141 1 238 52 51 G H3' H 4.5442 0.0141 1 239 52 51 G H8 H 7.1062 0.0094 1 240 53 52 A H1' H 5.8483 0.0046 1 241 53 52 A H2 H 7.5287 0.0134 1 242 53 52 A H2' H 4.6231 0.0134 1 243 53 52 A H3' H 4.6111 0.0000 1 244 53 52 A H8 H 7.7097 0.0094 1 245 54 53 A H1' H 5.6600 0.0098 1 246 54 53 A H2 H 7.7944 0.0046 1 247 54 53 A H2' H 4.4891 0.0141 1 248 54 53 A H3' H 4.5864 0.0141 1 249 54 53 A H8 H 7.6416 0.0094 1 250 55 54 C H1' H 5.4018 0.0098 1 251 55 54 C H2' H 4.2585 0.0000 1 252 55 54 C H3' H 4.2257 0.0000 1 253 55 54 C H5 H 5.2795 0.0000 1 254 55 54 C H6 H 7.5135 0.0150 1 255 56 55 C H1' H 5.5141 0.0000 1 256 56 55 C H2' H 4.3970 0.0000 1 257 56 55 C H3' H 4.4495 0.0000 1 258 56 55 C H5 H 5.5928 0.0000 1 259 56 55 C H6 H 7.6344 0.0000 1 260 57 56 C H1' H 5.6520 0.0000 1 261 57 56 C H2' H 4.4658 0.0000 1 262 57 56 C H3' H 4.5740 0.0000 1 263 57 56 C H5 H 5.7258 0.0000 1 264 57 56 C H6 H 7.7448 0.0225 1 265 58 57 A H1' H 5.8939 0.0094 1 266 58 57 A H2 H 7.3950 0.0094 1 267 58 57 A H2' H 4.5188 0.0141 1 268 58 57 A H3' H 4.7071 0.0141 1 269 58 57 A H8 H 8.1153 0.0094 1 270 59 58 C H1' H 5.3766 0.0094 1 271 59 58 C H2' H 4.2099 0.0000 1 272 59 58 C H3' H 4.3771 0.0000 1 273 59 58 C H5 H 5.2735 0.0225 1 274 59 58 C H6 H 7.5261 0.0126 1 275 60 59 U H1' H 5.5048 0.0134 1 276 60 59 U H2' H 4.6540 0.0000 1 277 60 59 U H3' H 4.5459 0.0000 1 278 60 59 U H5 H 5.2853 0.0085 1 279 60 59 U H6 H 7.7761 0.0084 1 280 61 60 G H1' H 5.7609 0.0078 1 281 61 60 G H2' H 4.4817 0.0000 1 282 61 60 G H3' H 4.5488 0.0000 1 283 61 60 G H8 H 7.6796 0.0052 1 284 62 61 C H1' H 5.4345 0.0141 1 285 62 61 C H2' H 4.4173 0.0000 1 286 62 61 C H3' H 4.4892 0.0000 1 287 62 61 C H5 H 5.1643 0.0106 1 288 62 61 C H6 H 7.6261 0.0150 1 289 63 62 U H1' H 5.5214 0.0141 1 290 63 62 U H2' H 4.3910 0.0000 1 291 63 62 U H3' H 4.4570 0.0000 1 292 63 62 U H5 H 5.3384 0.0225 1 293 63 62 U H6 H 7.8058 0.0150 1 294 64 63 U H1' H 5.5684 0.0141 1 295 64 63 U H2' H 4.3645 0.0000 1 296 64 63 U H3' H 4.5668 0.0000 1 297 64 63 U H5 H 5.5358 0.0000 1 298 64 63 U H6 H 7.7968 0.0000 1 299 65 64 A H1' H 5.8505 0.0141 1 300 65 64 A H2 H 6.9474 0.0141 1 301 65 64 A H2' H 4.6712 0.0000 1 302 65 64 A H3' H 4.5827 0.0000 1 303 65 64 A H8 H 8.1122 0.0094 1 304 66 65 A H1' H 5.6873 0.0141 1 305 66 65 A H2 H 7.6027 0.0094 1 306 66 65 A H2' H 4.5851 0.0000 1 307 66 65 A H3' H 4.6030 0.0000 1 308 66 65 A H8 H 7.5965 0.0098 1 309 67 66 G H1' H 5.4008 0.0141 1 310 67 66 G H2' H 4.4564 0.0000 1 311 67 66 G H3' H 4.3862 0.0000 1 312 67 66 G H8 H 7.0412 0.0094 1 313 68 67 C H1' H 5.5149 0.0086 1 314 68 67 C H2' H 4.3999 0.0000 1 315 68 67 C H3' H 4.3924 0.0000 1 316 68 67 C H5 H 5.2310 0.0158 1 317 68 67 C H6 H 7.4851 0.0125 1 318 69 68 C H1' H 5.5045 0.0141 1 319 69 68 C H2' H 4.4470 0.0000 1 320 69 68 C H3' H 4.4958 0.0000 1 321 69 68 C H5 H 5.3222 0.0000 1 322 69 68 C H6 H 7.7867 0.0150 1 323 70 69 U H1' H 5.3537 0.0000 1 324 70 69 U H2' H 4.5181 0.0000 1 325 70 69 U H3' H 4.4499 0.0000 1 326 70 69 U H5 H 5.4382 0.0000 1 327 70 69 U H6 H 7.9138 0.0000 1 328 71 70 C H1' H 5.5232 0.0139 1 329 71 70 C H2' H 4.4402 0.0134 1 330 71 70 C H3' H 4.4454 0.0000 1 331 71 70 C H5 H 5.6064 0.0225 1 332 71 70 C H6 H 7.7725 0.0158 1 333 72 71 A H1' H 5.7461 0.0094 1 334 72 71 A H2 H 6.8057 0.0117 1 335 72 71 A H2' H 4.4142 0.0141 1 336 72 71 A H3' H 4.6987 0.0141 1 337 72 71 A H8 H 7.6835 0.0141 1 338 73 72 A H1' H 5.6450 0.0094 1 339 73 72 A H2 H 7.7654 0.0134 1 340 73 72 A H2' H 4.5780 0.0141 1 341 73 72 A H3' H 4.6837 0.0141 1 342 73 72 A H8 H 7.8878 0.0094 1 343 74 73 U H1' H 5.5159 0.0094 1 344 74 73 U H2' H 4.4324 0.0141 1 345 74 73 U H3' H 4.1531 0.0141 1 346 74 73 U H5 H 5.3393 0.0225 1 347 74 73 U H6 H 7.3886 0.0150 1 348 75 74 A H1' H 5.7705 0.0141 1 349 75 74 A H2 H 7.7373 0.0094 1 350 75 74 A H2' H 4.6837 0.0141 1 351 75 74 A H3' H 4.6507 0.0141 1 352 75 74 A H8 H 8.1154 0.0094 1 353 76 75 A H1' H 5.7471 0.0099 1 354 76 75 A H2 H 7.7432 0.0037 1 355 76 75 A H2' H 4.6802 0.0141 1 356 76 75 A H3' H 4.6327 0.0141 1 357 76 75 A H8 H 8.0916 0.0094 1 358 77 76 A H1' H 5.7719 0.0094 1 359 77 76 A H2 H 7.7913 0.0056 1 360 77 76 A H2' H 4.5528 0.0141 1 361 77 76 A H3' H 4.5165 0.0141 1 362 77 76 A H8 H 7.9457 0.0094 1 363 78 77 G H1' H 5.6351 0.0094 1 364 78 77 G H2' H 4.6018 0.0141 1 365 78 77 G H3' H 4.3281 0.0141 1 366 78 77 G H8 H 7.5252 0.0094 1 367 79 78 C H1' H 5.8442 0.0094 1 368 79 78 C H2' H 4.4080 0.0141 1 369 79 78 C H3' H 4.4418 0.0141 1 370 79 78 C H5 H 5.5252 0.0158 1 371 79 78 C H6 H 7.5782 0.0150 1 372 80 79 U H1' H 6.0135 0.0098 1 373 80 79 U H2' H 4.4498 0.0141 1 374 80 79 U H3' H 4.5506 0.0141 1 375 80 79 U H5 H 5.9374 0.0162 1 376 80 79 U H6 H 7.9570 0.0124 1 377 81 80 U H1' H 5.5153 0.0141 1 378 81 80 U H2' H 4.5382 0.0000 1 379 81 80 U H3' H 4.6152 0.0000 1 380 81 80 U H5 H 5.6477 0.0225 1 381 81 80 U H6 H 7.7241 0.0150 1 382 82 81 G H1' H 5.7313 0.0141 1 383 82 81 G H2' H 4.4817 0.0000 1 384 82 81 G H3' H 4.5488 0.0000 1 385 82 81 G H8 H 7.8156 0.0094 1 386 83 82 C H1' H 5.8949 0.0141 1 387 83 82 C H2' H 4.2701 0.0000 1 388 83 82 C H3' H 4.3661 0.0000 1 389 83 82 C H5 H 5.8421 0.0225 1 390 83 82 C H6 H 7.7468 0.0150 1 391 84 83 C H1' H 5.5821 0.0141 1 392 84 83 C H2' H 4.2762 0.0000 1 393 84 83 C H3' H 4.4829 0.0000 1 394 84 83 C H5 H 5.7085 0.0225 1 395 84 83 C H6 H 7.7519 0.0150 1 396 85 84 U H1' H 5.7479 0.0094 1 397 85 84 U H2' H 4.4856 0.0134 1 398 85 84 U H3' H 4.4458 0.0141 1 399 85 84 U H5 H 5.6885 0.0000 1 400 85 84 U H6 H 7.9439 0.0082 1 401 86 85 U H1' H 5.8434 0.0098 1 402 86 85 U H2' H 4.6433 0.0141 1 403 86 85 U H3' H 4.5552 0.0141 1 404 86 85 U H5 H 5.7544 0.0225 1 405 86 85 U H6 H 7.9581 0.0150 1 406 87 86 G H1' H 5.7937 0.0141 1 407 87 86 G H2' H 4.5809 0.0000 1 408 87 86 G H3' H 4.5710 0.0000 1 409 87 86 G H8 H 7.9249 0.0094 1 410 88 87 A H1' H 5.8423 0.0122 1 411 88 87 A H2 H 7.3878 0.0047 1 412 88 87 A H2' H 4.6475 0.0000 1 413 88 87 A H3' H 4.7082 0.0000 1 414 88 87 A H8 H 7.7147 0.0080 1 415 89 88 G H1' H 5.6117 0.0141 1 416 89 88 G H2' H 4.4658 0.0000 1 417 89 88 G H3' H 4.4917 0.0000 1 418 89 88 G H8 H 7.1300 0.0141 1 419 90 89 U H1' H 5.5053 0.0000 1 420 90 89 U H2' H 4.3902 0.0000 1 421 90 89 U H3' H 4.5816 0.0000 1 422 90 89 U H5 H 5.5696 0.0225 1 423 90 89 U H6 H 7.7076 0.0150 1 424 91 90 G H1' H 5.7579 0.0141 1 425 91 90 G H2' H 4.7307 0.0000 1 426 91 90 G H3' H 4.5299 0.0000 1 427 91 90 G H8 H 7.9143 0.0094 1 428 92 91 C H1' H 5.4958 0.0000 1 429 92 91 C H2' H 4.4416 0.0000 1 430 92 91 C H3' H 4.4013 0.0000 1 431 92 91 C H5 H 5.8321 0.0225 1 432 92 91 C H6 H 7.7398 0.0150 1 433 93 92 C H1' H 5.4711 0.0000 1 434 93 92 C H2' H 4.3532 0.0000 1 435 93 92 C H3' H 4.4557 0.0000 1 436 93 92 C H5 H 5.7168 0.0000 1 437 93 92 C H6 H 7.7146 0.0000 1 438 94 93 U H1' H 5.6833 0.0141 1 439 94 93 U H2' H 4.5330 0.0000 1 440 94 93 U H3' H 4.5438 0.0000 1 441 94 93 U H5 H 5.4663 0.0150 1 442 94 93 U H6 H 7.8173 0.0150 1 443 95 94 C H1' H 5.6892 0.0141 1 444 95 94 C H2' H 4.3178 0.0000 1 445 95 94 C H3' H 4.6050 0.0000 1 446 95 94 C H5 H 5.7296 0.0225 1 447 95 94 C H6 H 7.8185 0.0150 1 448 96 95 A H1' H 5.8109 0.0098 1 449 96 95 A H2 H 6.6264 0.0141 1 450 96 95 A H2' H 4.7283 0.0000 1 451 96 95 A H3' H 4.6410 0.0000 1 452 96 95 A H8 H 8.0666 0.0098 1 453 97 96 A H1' H 5.8192 0.0141 1 454 97 96 A H2 H 7.3547 0.0056 1 455 97 96 A H2' H 4.5979 0.0000 1 456 97 96 A H3' H 4.5652 0.0000 1 457 97 96 A H8 H 7.7145 0.0134 1 458 98 97 G H1' H 5.5605 0.0141 1 459 98 97 G H2' H 4.4302 0.0000 1 460 98 97 G H3' H 4.4007 0.0000 1 461 98 97 G H8 H 7.1080 0.0094 1 462 99 98 C H1' H 5.4639 0.0134 1 463 99 98 C H2' H 4.5738 0.0000 1 464 99 98 C H3' H 4.5050 0.0000 1 465 99 98 C H5 H 5.1116 0.0088 1 466 99 98 C H6 H 7.5187 0.0105 1 467 100 99 A H1' H 5.9250 0.0098 1 468 100 99 A H2 H 7.0407 0.0036 1 469 100 99 A H2' H 4.6953 0.0000 1 470 100 99 A H3' H 4.7147 0.0000 1 471 100 99 A H8 H 7.9250 0.0060 1 472 101 100 G H1' H 5.5168 0.0094 1 473 101 100 G H2' H 4.3607 0.0000 1 474 101 100 G H3' H 4.4030 0.0000 1 475 101 100 G H8 H 7.0747 0.0080 1 476 102 101 U H1' H 5.4015 0.0094 1 477 102 101 U H2' H 4.4391 0.0141 1 478 102 101 U H3' H 4.3665 0.0141 1 479 102 101 U H5 H 5.0053 0.0140 1 480 102 101 U H6 H 7.4968 0.0069 1 481 103 102 G H1' H 5.8420 0.0091 1 482 103 102 G H2' H 4.6390 0.0000 1 483 103 102 G H3' H 4.4649 0.0000 1 484 103 102 G H8 H 7.7545 0.0142 1 485 104 103 U H1' H 6.0941 0.0059 1 486 104 103 U H2' H 4.7687 0.0146 1 487 104 103 U H3' H 4.5552 0.0136 1 488 104 103 U H5 H 6.0584 0.0225 1 489 104 103 U H6 H 7.9347 0.0150 1 490 105 104 G H1' H 5.9566 0.0078 1 491 105 104 G H2' H 4.6239 0.0063 1 492 105 104 G H3' H 4.4895 0.0141 1 493 105 104 G H8 H 8.0745 0.0094 1 494 106 105 U H1' H 5.7533 0.0044 1 495 106 105 U H2' H 4.3458 0.0000 1 496 106 105 U H3' H 4.5431 0.0000 1 497 106 105 U H5 H 5.5045 0.0000 1 498 106 105 U H6 H 7.8425 0.0065 1 499 107 106 G H1' H 5.7621 0.0086 1 500 107 106 G H2' H 4.6962 0.0000 1 501 107 106 G H3' H 4.3730 0.0000 1 502 107 106 G H8 H 7.8331 0.0087 1 503 108 107 C H1' H 5.4684 0.0045 1 504 108 107 C H2' H 4.3023 0.0000 1 505 108 107 C H3' H 4.4874 0.0000 1 506 108 107 C H5 H 5.3788 0.0214 1 507 108 107 C H6 H 7.7680 0.0094 1 508 109 108 C H1' H 5.4979 0.0141 1 509 109 108 C H2' H 4.3970 0.0000 1 510 109 108 C H3' H 4.4495 0.0000 1 511 109 108 C H5 H 5.4980 0.0158 1 512 109 108 C H6 H 7.7582 0.0103 1 513 110 109 C H1' H 5.4648 0.0141 1 514 110 109 C H2' H 4.4471 0.0134 1 515 110 109 C H3' H 4.5740 0.0000 1 516 110 109 C H5 H 5.5355 0.0072 1 517 110 109 C H6 H 7.8173 0.0128 1 518 111 110 A H1' H 5.9511 0.0094 1 519 111 110 A H2 H 7.3693 0.0076 1 520 111 110 A H2' H 4.4807 0.0141 1 521 111 110 A H3' H 4.5351 0.0141 1 522 111 110 A H8 H 8.1491 0.0094 1 523 112 111 U H1' H 5.5283 0.0050 1 524 112 111 U H2' H 4.3864 0.0000 1 525 112 111 U H3' H 4.4198 0.0000 1 526 112 111 U H5 H 5.0530 0.0104 1 527 112 111 U H6 H 7.7357 0.0079 1 528 113 112 C H1' H 5.5740 0.0094 1 529 113 112 C H2' H 4.3681 0.0000 1 530 113 112 C H3' H 4.4607 0.0000 1 531 113 112 C H5 H 5.6081 0.0225 1 532 113 112 C H6 H 7.8704 0.0125 1 533 114 113 U H1' H 5.5210 0.0086 1 534 114 113 U H2' H 4.4085 0.0000 1 535 114 113 U H3' H 4.4696 0.0000 1 536 114 113 U H5 H 5.3405 0.0145 1 537 114 113 U H6 H 7.8225 0.0156 1 538 115 114 C H1' H 5.6400 0.0094 1 539 115 114 C H2' H 4.3247 0.0141 1 540 115 114 C H3' H 4.5218 0.0141 1 541 115 114 C H5 H 5.5005 0.0000 1 542 115 114 C H6 H 7.7376 0.0225 1 543 116 115 G H1' H 5.6406 0.0118 1 544 116 115 G H2' H 4.3963 0.0000 1 545 116 115 G H3' H 4.6424 0.0000 1 546 116 115 G H8 H 7.4524 0.0061 1 547 117 116 A H1' H 5.7227 0.0094 1 548 117 116 A H2 H 7.9581 0.0094 1 549 117 116 A H2' H 4.6673 0.0141 1 550 117 116 A H3' H 4.4046 0.0141 1 551 117 116 A H8 H 8.2350 0.0094 1 552 118 117 G H1' H 5.1616 0.0094 1 553 118 117 G H2' H 4.2566 0.0141 1 554 118 117 G H3' H 4.5121 0.0141 1 555 118 117 G H8 H 7.5794 0.0078 1 556 119 118 A H1' H 6.1050 0.0094 1 557 119 118 A H2 H 8.2196 0.0094 1 558 119 118 A H2' H 4.6074 0.0141 1 559 119 118 A H3' H 5.0182 0.0141 1 560 119 118 A H8 H 8.1599 0.0094 1 561 120 119 G H1' H 4.1402 0.0141 1 562 120 119 G H2' H 4.4494 0.0000 1 563 120 119 G H3' H 4.2083 0.0000 1 564 120 119 G H8 H 7.7563 0.0094 1 565 349 120 A H1' H 5.9805 0.0094 1 566 349 120 A H2 H 7.4214 0.0094 1 567 349 120 A H2' H 4.6752 0.0141 1 568 349 120 A H3' H 4.4819 0.0141 1 569 349 120 A H8 H 7.7570 0.0094 1 570 350 121 G H1' H 5.5845 0.0141 1 571 350 121 G H2' H 4.5453 0.0079 1 572 350 121 G H3' H 4.4487 0.0000 1 573 350 121 G H8 H 7.0642 0.0094 1 574 351 122 A H1' H 5.9468 0.0094 1 575 351 122 A H2 H 7.7318 0.0041 1 576 351 122 A H2' H 4.4976 0.0141 1 577 351 122 A H3' H 4.5575 0.0141 1 578 351 122 A H8 H 7.6866 0.0094 1 579 352 123 U H1' H 5.4802 0.0094 1 580 352 123 U H2' H 4.5148 0.0000 1 581 352 123 U H3' H 4.4484 0.0000 1 582 352 123 U H5 H 5.0032 0.0225 1 583 352 123 U H6 H 7.5061 0.0047 1 584 353 124 G H1' H 5.8307 0.0031 1 585 353 124 G H2' H 4.5837 0.0000 1 586 353 124 G H3' H 4.6635 0.0000 1 587 353 124 G H8 H 7.6555 0.0090 1 588 354 125 G H1' H 5.6844 0.0053 1 589 354 125 G H2' H 4.5105 0.0000 1 590 354 125 G H3' H 4.4522 0.0000 1 591 354 125 G H8 H 7.2099 0.0141 1 592 355 126 G H1' H 5.7704 0.0101 1 593 355 126 G H2' H 4.6039 0.0000 1 594 355 126 G H3' H 4.4071 0.0000 1 595 355 126 G H8 H 7.1663 0.0094 1 596 356 127 U H1' H 5.6328 0.0141 1 597 356 127 U H2' H 4.3962 0.0000 1 598 356 127 U H3' H 4.5237 0.0000 1 599 356 127 U H5 H 5.4359 0.0143 1 600 356 127 U H6 H 7.6682 0.0110 1 601 357 128 G H1' H 5.7920 0.0088 1 602 357 128 G H2' H 4.7026 0.0000 1 603 357 128 G H3' H 4.3998 0.0000 1 604 357 128 G H8 H 7.7886 0.0038 1 605 358 129 C H1' H 5.5048 0.0141 1 606 358 129 C H2' H 4.3354 0.0000 1 607 358 129 C H3' H 4.4885 0.0000 1 608 358 129 C H5 H 5.3015 0.0225 1 609 358 129 C H6 H 7.6012 0.0104 1 610 359 130 G H1' H 5.7711 0.0094 1 611 359 130 G H2' H 4.1366 0.0141 1 612 359 130 G H3' H 4.2968 0.0141 1 613 359 130 G H8 H 7.5249 0.0083 1 stop_ save_