################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4576 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; Three C2'-OH chemical shifts of the RNA adenines were assigned and additional bond orientations were proposed according to their NOEs with neighboring protons. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4576 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H41 H 1 8.09 . . 2 . . . . . . . . 4576 1 2 . 1 1 1 1 DC H42 H 1 6.99 . . 2 . . . . . . . . 4576 1 3 . 1 1 1 1 DC H5 H 1 5.74 . . 1 . . . . . . . . 4576 1 4 . 1 1 1 1 DC H6 H 1 7.52 . . 1 . . . . . . . . 4576 1 5 . 1 1 1 1 DC H1' H 1 5.61 . . 1 . . . . . . . . 4576 1 6 . 1 1 1 1 DC H2' H 1 1.87 . . 1 . . . . . . . . 4576 1 7 . 1 1 1 1 DC H2'' H 1 2.32 . . 1 . . . . . . . . 4576 1 8 . 1 1 1 1 DC H3' H 1 4.62 . . 1 . . . . . . . . 4576 1 9 . 1 1 1 1 DC H4' H 1 3.99 . . 1 . . . . . . . . 4576 1 10 . 1 1 2 2 DG H1 H 1 13.0 . . 1 . . . . . . . . 4576 1 11 . 1 1 2 2 DG H8 H 1 7.87 . . 1 . . . . . . . . 4576 1 12 . 1 1 2 2 DG H1' H 1 5.79 . . 1 . . . . . . . . 4576 1 13 . 1 1 2 2 DG H2' H 1 2.59 . . 1 . . . . . . . . 4576 1 14 . 1 1 2 2 DG H2'' H 1 2.65 . . 1 . . . . . . . . 4576 1 15 . 1 1 2 2 DG H3' H 1 4.90 . . 1 . . . . . . . . 4576 1 16 . 1 1 2 2 DG H4' H 1 4.29 . . 1 . . . . . . . . 4576 1 17 . 1 1 3 3 DC H41 H 1 8.27 . . 2 . . . . . . . . 4576 1 18 . 1 1 3 3 DC H42 H 1 6.42 . . 2 . . . . . . . . 4576 1 19 . 1 1 3 3 DC H5 H 1 5.32 . . 1 . . . . . . . . 4576 1 20 . 1 1 3 3 DC H6 H 1 7.25 . . 1 . . . . . . . . 4576 1 21 . 1 1 3 3 DC H1' H 1 5.61 . . 1 . . . . . . . . 4576 1 22 . 1 1 3 3 DC H2' H 1 2.05 . . 1 . . . . . . . . 4576 1 23 . 1 1 3 3 DC H2'' H 1 2.29 . . 1 . . . . . . . . 4576 1 24 . 1 1 3 3 DC H3' H 1 4.78 . . 1 . . . . . . . . 4576 1 25 . 1 1 3 3 DC H4' H 1 4.55 . . 1 . . . . . . . . 4576 1 26 . 1 1 4 4 A H2 H 1 6.87 . . 1 . . . . . . . . 4576 1 27 . 1 1 4 4 A H61 H 1 7.65 . . 2 . . . . . . . . 4576 1 28 . 1 1 4 4 A H62 H 1 6.31 . . 2 . . . . . . . . 4576 1 29 . 1 1 4 4 A H8 H 1 8.14 . . 1 . . . . . . . . 4576 1 30 . 1 1 4 4 A H1' H 1 5.68 . . 1 . . . . . . . . 4576 1 31 . 1 1 4 4 A H2' H 1 4.82 . . 1 . . . . . . . . 4576 1 32 . 1 1 4 4 A HO2' H 1 6.51 . . 1 . . . . . . . . 4576 1 33 . 1 1 4 4 A H3' H 1 4.13 . . 1 . . . . . . . . 4576 1 34 . 1 1 4 4 A H4' H 1 4.46 . . 1 . . . . . . . . 4576 1 35 . 1 1 5 5 A H2 H 1 7.20 . . 1 . . . . . . . . 4576 1 36 . 1 1 5 5 A H61 H 1 7.50 . . 2 . . . . . . . . 4576 1 37 . 1 1 5 5 A H62 H 1 6.44 . . 2 . . . . . . . . 4576 1 38 . 1 1 5 5 A H8 H 1 7.99 . . 1 . . . . . . . . 4576 1 39 . 1 1 5 5 A H1' H 1 5.80 . . 1 . . . . . . . . 4576 1 40 . 1 1 5 5 A H2' H 1 4.42 . . 1 . . . . . . . . 4576 1 41 . 1 1 5 5 A HO2' H 1 6.77 . . 1 . . . . . . . . 4576 1 42 . 1 1 5 5 A H3' H 1 4.51 . . 1 . . . . . . . . 4576 1 43 . 1 1 5 5 A H4' H 1 4.18 . . 1 . . . . . . . . 4576 1 44 . 1 1 6 6 A H2 H 1 7.71 . . 1 . . . . . . . . 4576 1 45 . 1 1 6 6 A H61 H 1 7.47 . . 2 . . . . . . . . 4576 1 46 . 1 1 6 6 A H62 H 1 6.81 . . 2 . . . . . . . . 4576 1 47 . 1 1 6 6 A H8 H 1 7.62 . . 1 . . . . . . . . 4576 1 48 . 1 1 6 6 A H1' H 1 5.64 . . 1 . . . . . . . . 4576 1 49 . 1 1 6 6 A H2' H 1 4.28 . . 1 . . . . . . . . 4576 1 50 . 1 1 6 6 A HO2' H 1 6.89 . . 1 . . . . . . . . 4576 1 51 . 1 1 6 6 A H3' H 1 4.42 . . 1 . . . . . . . . 4576 1 52 . 1 1 6 6 A H4' H 1 4.19 . . 1 . . . . . . . . 4576 1 53 . 1 1 7 7 DT H3 H 1 14.1 . . 1 . . . . . . . . 4576 1 54 . 1 1 7 7 DT H6 H 1 7.31 . . 1 . . . . . . . . 4576 1 55 . 1 1 7 7 DT H71 H 1 1.43 . . 2 . . . . . . . . 4576 1 56 . 1 1 7 7 DT H72 H 1 1.43 . . 2 . . . . . . . . 4576 1 57 . 1 1 7 7 DT H73 H 1 1.43 . . 2 . . . . . . . . 4576 1 58 . 1 1 7 7 DT H1' H 1 5.68 . . 1 . . . . . . . . 4576 1 59 . 1 1 7 7 DT H2' H 1 2.11 . . 1 . . . . . . . . 4576 1 60 . 1 1 7 7 DT H2'' H 1 2.51 . . 1 . . . . . . . . 4576 1 61 . 1 1 7 7 DT H3' H 1 4.56 . . 1 . . . . . . . . 4576 1 62 . 1 1 7 7 DT H4' H 1 4.14 . . 1 . . . . . . . . 4576 1 63 . 1 1 8 8 DT H3 H 1 13.6 . . 1 . . . . . . . . 4576 1 64 . 1 1 8 8 DT H6 H 1 7.56 . . 1 . . . . . . . . 4576 1 65 . 1 1 8 8 DT H71 H 1 1.68 . . 2 . . . . . . . . 4576 1 66 . 1 1 8 8 DT H72 H 1 1.68 . . 2 . . . . . . . . 4576 1 67 . 1 1 8 8 DT H73 H 1 1.68 . . 2 . . . . . . . . 4576 1 68 . 1 1 8 8 DT H1' H 1 6.10 . . 1 . . . . . . . . 4576 1 69 . 1 1 8 8 DT H2' H 1 2.15 . . 1 . . . . . . . . 4576 1 70 . 1 1 8 8 DT H2'' H 1 2.60 . . 1 . . . . . . . . 4576 1 71 . 1 1 8 8 DT H3' H 1 4.81 . . 1 . . . . . . . . 4576 1 72 . 1 1 8 8 DT H4' H 1 4.24 . . 1 . . . . . . . . 4576 1 73 . 1 1 9 9 DT H3 H 1 13.2 . . 1 . . . . . . . . 4576 1 74 . 1 1 9 9 DT H6 H 1 7.32 . . 1 . . . . . . . . 4576 1 75 . 1 1 9 9 DT H71 H 1 1.82 . . 2 . . . . . . . . 4576 1 76 . 1 1 9 9 DT H72 H 1 1.82 . . 2 . . . . . . . . 4576 1 77 . 1 1 9 9 DT H73 H 1 1.82 . . 2 . . . . . . . . 4576 1 78 . 1 1 9 9 DT H1' H 1 5.88 . . 1 . . . . . . . . 4576 1 79 . 1 1 9 9 DT H2' H 1 2.11 . . 1 . . . . . . . . 4576 1 80 . 1 1 9 9 DT H2'' H 1 2.43 . . 1 . . . . . . . . 4576 1 81 . 1 1 9 9 DT H3' H 1 4.87 . . 1 . . . . . . . . 4576 1 82 . 1 1 9 9 DT H4' H 1 4.13 . . 1 . . . . . . . . 4576 1 83 . 1 1 10 10 DG H1 H 1 12.4 . . 1 . . . . . . . . 4576 1 84 . 1 1 10 10 DG H8 H 1 7.80 . . 1 . . . . . . . . 4576 1 85 . 1 1 10 10 DG H1' H 1 5.77 . . 1 . . . . . . . . 4576 1 86 . 1 1 10 10 DG H2' H 1 2.55 . . 1 . . . . . . . . 4576 1 87 . 1 1 10 10 DG H2'' H 1 2.59 . . 1 . . . . . . . . 4576 1 88 . 1 1 10 10 DG H3' H 1 4.94 . . 1 . . . . . . . . 4576 1 89 . 1 1 10 10 DG H4' H 1 4.34 . . 1 . . . . . . . . 4576 1 90 . 1 1 11 11 DC H41 H 1 8.24 . . 2 . . . . . . . . 4576 1 91 . 1 1 11 11 DC H42 H 1 6.56 . . 2 . . . . . . . . 4576 1 92 . 1 1 11 11 DC H5 H 1 5.31 . . 1 . . . . . . . . 4576 1 93 . 1 1 11 11 DC H6 H 1 7.28 . . 1 . . . . . . . . 4576 1 94 . 1 1 11 11 DC H1' H 1 5.65 . . 1 . . . . . . . . 4576 1 95 . 1 1 11 11 DC H2' H 1 1.87 . . 1 . . . . . . . . 4576 1 96 . 1 1 11 11 DC H2'' H 1 2.27 . . 1 . . . . . . . . 4576 1 97 . 1 1 11 11 DC H3' H 1 4.78 . . 1 . . . . . . . . 4576 1 98 . 1 1 11 11 DC H4' H 1 4.13 . . 1 . . . . . . . . 4576 1 99 . 1 1 12 12 DG H8 H 1 7.87 . . 1 . . . . . . . . 4576 1 100 . 1 1 12 12 DG H1' H 1 6.06 . . 1 . . . . . . . . 4576 1 101 . 1 1 12 12 DG H2' H 1 2.29 . . 1 . . . . . . . . 4576 1 102 . 1 1 12 12 DG H2'' H 1 2.54 . . 1 . . . . . . . . 4576 1 103 . 1 1 12 12 DG H3' H 1 4.61 . . 1 . . . . . . . . 4576 1 104 . 1 1 12 12 DG H4' H 1 4.12 . . 1 . . . . . . . . 4576 1 stop_ save_