################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34053 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 . _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 '2D 1H-1H NOESY' . . . 34053 1 2 '2D 1H-1H NOESY' . . . 34053 1 3 '2D 1H-1H TOCSY' . . . 34053 1 4 '2D DQF-COSY' . . . 34053 1 5 '2D 1H-1H ROESY' . . . 34053 1 6 '2D 1H-1H ROESY' . . . 34053 1 7 '1D 15N-edited HSQC' . . . 34053 1 8 '1D 13C-edited HSQC' . . . 34053 1 9 'diffusion experiment' . . . 34053 1 10 '2D 1H-1H NOESY' . . . 34053 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 DG H1 H 1 11.196 0.003 11 1 . . . A 1 DG H1 . 34053 1 2 . 1 1 1 1 DG H1' H 1 5.41 0.003 12 1 . . . A 1 DG H1' . 34053 1 3 . 1 1 1 1 DG H2' H 1 2.264 0.003 9 1 . . . A 1 DG H2' . 34053 1 4 . 1 1 1 1 DG H2'' H 1 2.312 0.003 9 1 . . . A 1 DG H2'' . 34053 1 5 . 1 1 1 1 DG H3' H 1 4.96 0.003 9 1 . . . A 1 DG H3' . 34053 1 6 . 1 1 1 1 DG H4' H 1 4.377 0.001 9 1 . . . A 1 DG H4' . 34053 1 7 . 1 1 1 1 DG H5' H 1 3.83 0.005 7 1 . . . A 1 DG H5' . 34053 1 8 . 1 1 1 1 DG H5'' H 1 3.82 0.005 10 1 . . . A 1 DG H5'' . 34053 1 9 . 1 1 1 1 DG H8 H 1 7.205 0.001 11 1 . . . A 1 DG H8 . 34053 1 10 . 1 1 1 1 DG H21 H 1 9.463 0.003 2 1 . . . A 1 DG H21 . 34053 1 11 . 1 1 1 1 DG H22 H 1 6.127 0 2 1 . . . A 1 DG H22 . 34053 1 12 . 1 1 2 2 DT H1' H 1 6.395 0.002 9 1 . . . A 2 DT H1' . 34053 1 13 . 1 1 2 2 DT H2' H 1 1.9 0.003 10 1 . . . A 2 DT H2' . 34053 1 14 . 1 1 2 2 DT H2'' H 1 2.873 0.004 11 1 . . . A 2 DT H2'' . 34053 1 15 . 1 1 2 2 DT H3 H 1 11.989 0.001 3 1 . . . A 2 DT H3 . 34053 1 16 . 1 1 2 2 DT H3' H 1 5.042 0.002 7 1 . . . A 2 DT H3' . 34053 1 17 . 1 1 2 2 DT H4' H 1 4.665 0.002 6 1 . . . A 2 DT H4' . 34053 1 18 . 1 1 2 2 DT H5' H 1 4.26 0.004 12 1 . . . A 2 DT H5' . 34053 1 19 . 1 1 2 2 DT H5'' H 1 4.192 0.002 3 1 . . . A 2 DT H5'' . 34053 1 20 . 1 1 2 2 DT H6 H 1 8.097 0.001 9 1 . . . A 2 DT H6 . 34053 1 21 . 1 1 2 2 DT H71 H 1 2.085 0.004 12 1 . . . A 2 DT H71 . 34053 1 22 . 1 1 2 2 DT H72 H 1 2.085 0.004 12 1 . . . A 2 DT H72 . 34053 1 23 . 1 1 2 2 DT H73 H 1 2.085 0.004 12 1 . . . A 2 DT H73 . 34053 1 24 . 1 1 3 3 DG H1' H 1 5.847 0.002 10 1 . . . A 3 DG H1' . 34053 1 25 . 1 1 3 3 DG H2' H 1 2.137 0.002 5 1 . . . A 3 DG H2' . 34053 1 26 . 1 1 3 3 DG H2'' H 1 2.271 0.002 7 1 . . . A 3 DG H2'' . 34053 1 27 . 1 1 3 3 DG H3' H 1 4.738 0.001 5 1 . . . A 3 DG H3' . 34053 1 28 . 1 1 3 3 DG H4' H 1 4.192 0.004 7 1 . . . A 3 DG H4' . 34053 1 29 . 1 1 3 3 DG H8 H 1 7.74 0.006 14 1 . . . A 3 DG H8 . 34053 1 30 . 1 1 4 4 DT H1' H 1 6.138 0.002 6 1 . . . A 4 DT H1' . 34053 1 31 . 1 1 4 4 DT H2' H 1 2.06 0.004 5 1 . . . A 4 DT H2' . 34053 1 32 . 1 1 4 4 DT H2'' H 1 2.2 0.001 4 1 . . . A 4 DT H2'' . 34053 1 33 . 1 1 4 4 DT H3' H 1 4.722 0.002 6 1 . . . A 4 DT H3' . 34053 1 34 . 1 1 4 4 DT H4' H 1 4.262 0.002 7 1 . . . A 4 DT H4' . 34053 1 35 . 1 1 4 4 DT H5' H 1 3.678 0.002 4 1 . . . A 4 DT H5' . 34053 1 36 . 1 1 4 4 DT H5'' H 1 2.824 0.001 6 1 . . . A 4 DT H5'' . 34053 1 37 . 1 1 4 4 DT H6 H 1 7.355 0 9 1 . . . A 4 DT H6 . 34053 1 38 . 1 1 4 4 DT H71 H 1 1.527 0.005 9 1 . . . A 4 DT H71 . 34053 1 39 . 1 1 4 4 DT H72 H 1 1.527 0.005 9 1 . . . A 4 DT H72 . 34053 1 40 . 1 1 4 4 DT H73 H 1 1.527 0.005 9 1 . . . A 4 DT H73 . 34053 1 41 . 1 1 5 5 DG H1 H 1 12.239 0.001 7 1 . . . A 5 DG H1 . 34053 1 42 . 1 1 5 5 DG H1' H 1 6.346 0.002 11 1 . . . A 5 DG H1' . 34053 1 43 . 1 1 5 5 DG H2' H 1 2.589 0.002 8 1 . . . A 5 DG H2' . 34053 1 44 . 1 1 5 5 DG H2'' H 1 3.094 0.002 9 1 . . . A 5 DG H2'' . 34053 1 45 . 1 1 5 5 DG H3' H 1 5.654 0.003 7 1 . . . A 5 DG H3' . 34053 1 46 . 1 1 5 5 DG H4' H 1 4.302 0.006 6 1 . . . A 5 DG H4' . 34053 1 47 . 1 1 5 5 DG H5' H 1 4.198 0.002 5 1 . . . A 5 DG H5' . 34053 1 48 . 1 1 5 5 DG H8 H 1 7.691 0.004 13 1 . . . A 5 DG H8 . 34053 1 49 . 1 1 6 6 DG H1 H 1 12.39 0.001 11 1 . . . A 6 DG H1 . 34053 1 50 . 1 1 6 6 DG H1' H 1 5.87 0.001 11 1 . . . A 6 DG H1' . 34053 1 51 . 1 1 6 6 DG H2' H 1 2.576 0.001 6 1 . . . A 6 DG H2' . 34053 1 52 . 1 1 6 6 DG H2'' H 1 2.769 0.002 7 1 . . . A 6 DG H2'' . 34053 1 53 . 1 1 6 6 DG H3' H 1 4.873 0.001 10 1 . . . A 6 DG H3' . 34053 1 54 . 1 1 6 6 DG H4' H 1 5.196 0.001 11 1 . . . A 6 DG H4' . 34053 1 55 . 1 1 6 6 DG H5' H 1 4.58 0.001 5 1 . . . A 6 DG H5' . 34053 1 56 . 1 1 6 6 DG H5'' H 1 4.082 0.003 19 1 . . . A 6 DG H5'' . 34053 1 57 . 1 1 6 6 DG H8 H 1 7.976 0.008 12 1 . . . A 6 DG H8 . 34053 1 58 . 1 1 6 6 DG H21 H 1 9.499 0.001 13 1 . . . A 6 DG H21 . 34053 1 59 . 1 1 6 6 DG H22 H 1 5.164 0.001 3 1 . . . A 6 DG H22 . 34053 1 60 . 1 1 7 7 DG H1 H 1 11.512 0.001 10 1 . . . A 7 DG H1 . 34053 1 61 . 1 1 7 7 DG H1' H 1 6.375 0.004 11 1 . . . A 7 DG H1' . 34053 1 62 . 1 1 7 7 DG H2' H 1 2.045 0.001 7 1 . . . A 7 DG H2' . 34053 1 63 . 1 1 7 7 DG H2'' H 1 2.835 0.003 10 1 . . . A 7 DG H2'' . 34053 1 64 . 1 1 7 7 DG H3' H 1 5.143 0 11 1 . . . A 7 DG H3' . 34053 1 65 . 1 1 7 7 DG H4' H 1 4.63 0.001 9 1 . . . A 7 DG H4' . 34053 1 66 . 1 1 7 7 DG H5' H 1 4.496 0.001 6 1 . . . A 7 DG H5' . 34053 1 67 . 1 1 7 7 DG H5'' H 1 4.2 0.003 3 1 . . . A 7 DG H5'' . 34053 1 68 . 1 1 7 7 DG H8 H 1 7.245 0.004 20 1 . . . A 7 DG H8 . 34053 1 69 . 1 1 7 7 DG H21 H 1 9.226 0.003 12 1 . . . A 7 DG H21 . 34053 1 70 . 1 1 7 7 DG H22 H 1 6.894 0.003 4 1 . . . A 7 DG H22 . 34053 1 71 . 1 1 8 8 DT H1' H 1 6.558 0.005 9 1 . . . A 8 DT H1' . 34053 1 72 . 1 1 8 8 DT H2' H 1 2.433 0.003 7 1 . . . A 8 DT H2' . 34053 1 73 . 1 1 8 8 DT H2'' H 1 2.627 0.002 7 1 . . . A 8 DT H2'' . 34053 1 74 . 1 1 8 8 DT H3' H 1 5.019 0.003 9 1 . . . A 8 DT H3' . 34053 1 75 . 1 1 8 8 DT H4' H 1 4.716 0.005 11 1 . . . A 8 DT H4' . 34053 1 76 . 1 1 8 8 DT H5' H 1 4.305 0.007 2 1 . . . A 8 DT H5' . 34053 1 77 . 1 1 8 8 DT H5'' H 1 4.206 0.003 4 1 . . . A 8 DT H5'' . 34053 1 78 . 1 1 8 8 DT H6 H 1 7.979 0.004 11 1 . . . A 8 DT H6 . 34053 1 79 . 1 1 8 8 DT H71 H 1 2.112 0.002 14 1 . . . A 8 DT H71 . 34053 1 80 . 1 1 8 8 DT H72 H 1 2.112 0.002 14 1 . . . A 8 DT H72 . 34053 1 81 . 1 1 8 8 DT H73 H 1 2.112 0.002 14 1 . . . A 8 DT H73 . 34053 1 82 . 1 1 9 9 DG H1 H 1 11.656 0.002 6 1 . . . A 9 DG H1 . 34053 1 83 . 1 1 9 9 DG H1' H 1 6.244 0.004 10 1 . . . A 9 DG H1' . 34053 1 84 . 1 1 9 9 DG H2' H 1 2.294 0.001 6 1 . . . A 9 DG H2' . 34053 1 85 . 1 1 9 9 DG H2'' H 1 2.667 0.003 9 1 . . . A 9 DG H2'' . 34053 1 86 . 1 1 9 9 DG H3' H 1 5.065 0.001 8 1 . . . A 9 DG H3' . 34053 1 87 . 1 1 9 9 DG H4' H 1 4.615 0.001 9 1 . . . A 9 DG H4' . 34053 1 88 . 1 1 9 9 DG H8 H 1 8.098 0.003 18 1 . . . A 9 DG H8 . 34053 1 89 . 1 1 10 10 DT H1' H 1 6.396 0.002 5 1 . . . A 10 DT H1' . 34053 1 90 . 1 1 10 10 DT H2' H 1 2.407 0.002 9 1 . . . A 10 DT H2' . 34053 1 91 . 1 1 10 10 DT H2'' H 1 2.605 0.002 8 1 . . . A 10 DT H2'' . 34053 1 92 . 1 1 10 10 DT H3' H 1 5.007 0.001 8 1 . . . A 10 DT H3' . 34053 1 93 . 1 1 10 10 DT H4' H 1 4.662 0.003 9 1 . . . A 10 DT H4' . 34053 1 94 . 1 1 10 10 DT H5' H 1 4.321 0.005 7 1 . . . A 10 DT H5' . 34053 1 95 . 1 1 10 10 DT H6 H 1 7.866 0 12 1 . . . A 10 DT H6 . 34053 1 96 . 1 1 10 10 DT H71 H 1 1.921 0.004 7 1 . . . A 10 DT H71 . 34053 1 97 . 1 1 10 10 DT H72 H 1 1.921 0.004 7 1 . . . A 10 DT H72 . 34053 1 98 . 1 1 10 10 DT H73 H 1 1.921 0.004 7 1 . . . A 10 DT H73 . 34053 1 99 . 1 1 11 11 DG H1 H 1 11.468 0.001 9 1 . . . A 11 DG H1 . 34053 1 100 . 1 1 11 11 DG H1' H 1 6.239 0.003 13 1 . . . A 11 DG H1' . 34053 1 101 . 1 1 11 11 DG H2' H 1 2.953 0.005 8 1 . . . A 11 DG H2' . 34053 1 102 . 1 1 11 11 DG H2'' H 1 2.724 0.001 9 1 . . . A 11 DG H2'' . 34053 1 103 . 1 1 11 11 DG H3' H 1 5.249 0.002 7 1 . . . A 11 DG H3' . 34053 1 104 . 1 1 11 11 DG H4' H 1 4.333 0.006 9 1 . . . A 11 DG H4' . 34053 1 105 . 1 1 11 11 DG H5' H 1 4.412 0.007 12 1 . . . A 11 DG H5' . 34053 1 106 . 1 1 11 11 DG H5'' H 1 4.305 0.003 4 1 . . . A 11 DG H5'' . 34053 1 107 . 1 1 11 11 DG H8 H 1 7.281 0.006 15 1 . . . A 11 DG H8 . 34053 1 108 . 1 1 11 11 DG H21 H 1 9.039 0.001 8 1 . . . A 11 DG H21 . 34053 1 109 . 1 1 11 11 DG H22 H 1 4.783 0.002 3 1 . . . A 11 DG H22 . 34053 1 stop_ save_