################################### # 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 34054 _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' . . isotropic 34054 1 2 '1D 1H-15N HSQC' . . isotropic 34054 1 3 '2D 1H-15N HSQC' . . isotropic 34054 1 4 '2D 1H-13C HSQC' . . isotropic 34054 1 5 '2D 1H-1H NOESY' . . isotropic 34054 1 6 '2D 1H-1H NOESY' . . isotropic 34054 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 6.019 0.008 10 1 . . . A 1 DG H1' . 34054 1 2 . 1 1 1 1 DG H2' H 1 2.776 0.005 4 1 . . . A 1 DG H2' . 34054 1 3 . 1 1 1 1 DG H2'' H 1 2.64 0.005 4 1 . . . A 1 DG H2'' . 34054 1 4 . 1 1 1 1 DG H3' H 1 4.831 0.006 6 1 . . . A 1 DG H3' . 34054 1 5 . 1 1 1 1 DG H8 H 1 7.862 0.004 9 1 . . . A 1 DG H8 . 34054 1 6 . 1 1 2 2 DC H1' H 1 6.082 0.008 8 1 . . . A 2 DC H1' . 34054 1 7 . 1 1 2 2 DC H2' H 1 1.574 0.003 6 1 . . . A 2 DC H2' . 34054 1 8 . 1 1 2 2 DC H2'' H 1 2.167 0.004 6 1 . . . A 2 DC H2'' . 34054 1 9 . 1 1 2 2 DC H3' H 1 4.835 0.01 7 1 . . . A 2 DC H3' . 34054 1 10 . 1 1 2 2 DC H6 H 1 7.13 0.003 16 1 . . . A 2 DC H6 . 34054 1 11 . 1 1 2 2 DC H41 H 1 8.476 0.01 8 1 . . . A 2 DC H41 . 34054 1 12 . 1 1 2 2 DC H42 H 1 6.988 0 3 1 . . . A 2 DC H42 . 34054 1 13 . 1 1 3 3 DG H1 H 1 10.468 0.01 17 1 . . . A 3 DG H1 . 34054 1 14 . 1 1 3 3 DG H1' H 1 6.067 0.005 11 1 . . . A 3 DG H1' . 34054 1 15 . 1 1 3 3 DG H2' H 1 2.736 0.017 6 1 . . . A 3 DG H2' . 34054 1 16 . 1 1 3 3 DG H2'' H 1 2.93 0.01 6 1 . . . A 3 DG H2'' . 34054 1 17 . 1 1 3 3 DG H3' H 1 4.578 0.01 7 1 . . . A 3 DG H3' . 34054 1 18 . 1 1 3 3 DG H8 H 1 8.217 0.006 18 1 . . . A 3 DG H8 . 34054 1 19 . 1 1 3 3 DG H21 H 1 9.38 0.006 5 1 . . . A 3 DG H21 . 34054 1 20 . 1 1 3 3 DG H22 H 1 6.978 0.006 2 1 . . . A 3 DG H22 . 34054 1 21 . 1 1 4 4 DA H1' H 1 5.573 0.009 8 1 . . . A 4 DA H1' . 34054 1 22 . 1 1 4 4 DA H2 H 1 7.858 0.001 5 1 . . . A 4 DA H2 . 34054 1 23 . 1 1 4 4 DA H2' H 1 0.941 0.001 5 1 . . . A 4 DA H2' . 34054 1 24 . 1 1 4 4 DA H2'' H 1 2.219 0.005 5 1 . . . A 4 DA H2'' . 34054 1 25 . 1 1 4 4 DA H3' H 1 4.757 0.004 8 1 . . . A 4 DA H3' . 34054 1 26 . 1 1 4 4 DA H8 H 1 7.383 0.002 16 1 . . . A 4 DA H8 . 34054 1 27 . 1 1 4 4 DA H61 H 1 8.186 0 1 1 . . . A 4 DA H61 . 34054 1 28 . 1 1 4 4 DA H62 H 1 5.539 0.001 3 1 . . . A 4 DA H62 . 34054 1 29 . 1 1 5 5 DG H1 H 1 12.854 0.005 17 1 . . . A 5 DG H1 . 34054 1 30 . 1 1 5 5 DG H1' H 1 5.571 0.009 4 1 . . . A 5 DG H1' . 34054 1 31 . 1 1 5 5 DG H2' H 1 2.418 0.004 3 1 . . . A 5 DG H2' . 34054 1 32 . 1 1 5 5 DG H3' H 1 4.862 0.007 2 1 . . . A 5 DG H3' . 34054 1 33 . 1 1 5 5 DG H8 H 1 7.705 0.006 9 1 . . . A 5 DG H8 . 34054 1 34 . 1 1 6 6 DG H1 H 1 10.772 0.003 21 1 . . . A 6 DG H1 . 34054 1 35 . 1 1 6 6 DG H1' H 1 5.75 0.006 7 1 . . . A 6 DG H1' . 34054 1 36 . 1 1 6 6 DG H2' H 1 2.082 0.003 5 1 . . . A 6 DG H2' . 34054 1 37 . 1 1 6 6 DG H2'' H 1 2.287 0.003 5 1 . . . A 6 DG H2'' . 34054 1 38 . 1 1 6 6 DG H3' H 1 4.891 0.007 7 1 . . . A 6 DG H3' . 34054 1 39 . 1 1 6 6 DG H8 H 1 7.305 0.009 15 1 . . . A 6 DG H8 . 34054 1 40 . 1 1 7 7 DG H1 H 1 10.149 0.006 14 1 . . . A 7 DG H1 . 34054 1 41 . 1 1 7 7 DG H1' H 1 5.943 0.004 13 1 . . . A 7 DG H1' . 34054 1 42 . 1 1 7 7 DG H2' H 1 2.702 0.003 7 1 . . . A 7 DG H2' . 34054 1 43 . 1 1 7 7 DG H2'' H 1 2.857 0.005 7 1 . . . A 7 DG H2'' . 34054 1 44 . 1 1 7 7 DG H3' H 1 4.543 0.015 10 1 . . . A 7 DG H3' . 34054 1 45 . 1 1 7 7 DG H8 H 1 8.14 0.004 16 1 . . . A 7 DG H8 . 34054 1 46 . 1 1 7 7 DG H21 H 1 8.889 0.001 4 1 . . . A 7 DG H21 . 34054 1 47 . 1 1 8 8 DA H1' H 1 5.383 0.009 9 1 . . . A 8 DA H1' . 34054 1 48 . 1 1 8 8 DA H2 H 1 7.785 0.006 14 1 . . . A 8 DA H2 . 34054 1 49 . 1 1 8 8 DA H2' H 1 2.352 0.006 6 1 . . . A 8 DA H2' . 34054 1 50 . 1 1 8 8 DA H2'' H 1 0.591 0.003 6 1 . . . A 8 DA H2'' . 34054 1 51 . 1 1 8 8 DA H3' H 1 4.806 0.007 8 1 . . . A 8 DA H3' . 34054 1 52 . 1 1 8 8 DA H4' H 1 4.535 0 1 1 . . . A 8 DA H4' . 34054 1 53 . 1 1 8 8 DA H5' H 1 4.044 0.005 2 1 . . . A 8 DA H5' . 34054 1 54 . 1 1 8 8 DA H5'' H 1 4.37 0.006 2 1 . . . A 8 DA H5'' . 34054 1 55 . 1 1 8 8 DA H8 H 1 7.436 0.009 20 1 . . . A 8 DA H8 . 34054 1 56 . 1 1 8 8 DA H61 H 1 5.533 0.002 2 1 . . . A 8 DA H61 . 34054 1 57 . 1 1 8 8 DA H62 H 1 5.307 0.002 2 1 . . . A 8 DA H62 . 34054 1 58 . 1 1 9 9 DG H1 H 1 10.44 0.009 19 1 . . . A 9 DG H1 . 34054 1 59 . 1 1 9 9 DG H1' H 1 5.797 0.004 10 1 . . . A 9 DG H1' . 34054 1 60 . 1 1 9 9 DG H2' H 1 2.551 0.002 4 1 . . . A 9 DG H2' . 34054 1 61 . 1 1 9 9 DG H2'' H 1 3.227 0 4 1 . . . A 9 DG H2'' . 34054 1 62 . 1 1 9 9 DG H3' H 1 4.791 0.012 6 1 . . . A 9 DG H3' . 34054 1 63 . 1 1 9 9 DG H8 H 1 6.976 0.004 16 1 . . . A 9 DG H8 . 34054 1 64 . 1 1 10 10 DC H1' H 1 5.957 0.013 7 1 . . . A 10 DC H1' . 34054 1 65 . 1 1 10 10 DC H2' H 1 1.283 0.002 6 1 . . . A 10 DC H2' . 34054 1 66 . 1 1 10 10 DC H2'' H 1 2.083 0.006 6 1 . . . A 10 DC H2'' . 34054 1 67 . 1 1 10 10 DC H3' H 1 4.81 0.002 2 1 . . . A 10 DC H3' . 34054 1 68 . 1 1 10 10 DC H5 H 1 4.957 0.006 4 1 . . . A 10 DC H5 . 34054 1 69 . 1 1 10 10 DC H6 H 1 6.885 0.012 14 1 . . . A 10 DC H6 . 34054 1 70 . 1 1 10 10 DC H41 H 1 8.355 0.006 8 1 . . . A 10 DC H41 . 34054 1 71 . 1 1 10 10 DC H42 H 1 6.924 0.002 5 1 . . . A 10 DC H42 . 34054 1 72 . 1 1 11 11 DG H1 H 1 10.42 0.005 15 1 . . . A 11 DG H1 . 34054 1 73 . 1 1 11 11 DG H1' H 1 6.064 0.008 10 1 . . . A 11 DG H1' . 34054 1 74 . 1 1 11 11 DG H2' H 1 2.936 0.008 7 1 . . . A 11 DG H2' . 34054 1 75 . 1 1 11 11 DG H2'' H 1 2.764 0.013 7 1 . . . A 11 DG H2'' . 34054 1 76 . 1 1 11 11 DG H3' H 1 4.59 0.005 6 1 . . . A 11 DG H3' . 34054 1 77 . 1 1 11 11 DG H8 H 1 8.215 0.007 13 1 . . . A 11 DG H8 . 34054 1 78 . 1 1 11 11 DG H21 H 1 9.371 0.006 5 1 . . . A 11 DG H21 . 34054 1 79 . 1 1 11 11 DG H22 H 1 6.92 0.005 2 1 . . . A 11 DG H22 . 34054 1 80 . 1 1 12 12 DA H1' H 1 5.657 0.014 7 1 . . . A 12 DA H1' . 34054 1 81 . 1 1 12 12 DA H2 H 1 7.907 0.006 7 1 . . . A 12 DA H2 . 34054 1 82 . 1 1 12 12 DA H2' H 1 2.19 0.011 4 1 . . . A 12 DA H2' . 34054 1 83 . 1 1 12 12 DA H2'' H 1 0.939 0.007 5 1 . . . A 12 DA H2'' . 34054 1 84 . 1 1 12 12 DA H3' H 1 4.789 0.013 7 1 . . . A 12 DA H3' . 34054 1 85 . 1 1 12 12 DA H8 H 1 7.367 0.007 19 1 . . . A 12 DA H8 . 34054 1 86 . 1 1 12 12 DA H61 H 1 8.236 0 1 1 . . . A 12 DA H61 . 34054 1 87 . 1 1 12 12 DA H62 H 1 5.585 0.005 3 1 . . . A 12 DA H62 . 34054 1 88 . 1 1 13 13 DG H1 H 1 12.964 0.012 17 1 . . . A 13 DG H1 . 34054 1 89 . 1 1 13 13 DG H1' H 1 5.322 0.006 7 1 . . . A 13 DG H1' . 34054 1 90 . 1 1 13 13 DG H2' H 1 2.286 0.003 2 1 . . . A 13 DG H2' . 34054 1 91 . 1 1 13 13 DG H2'' H 1 2.156 0 2 1 . . . A 13 DG H2'' . 34054 1 92 . 1 1 13 13 DG H3' H 1 4.833 0 1 1 . . . A 13 DG H3' . 34054 1 93 . 1 1 13 13 DG H8 H 1 7.745 0.001 7 1 . . . A 13 DG H8 . 34054 1 94 . 1 1 14 14 DG H1' H 1 5.733 0.015 7 1 . . . A 14 DG H1' . 34054 1 95 . 1 1 14 14 DG H2' H 1 2.694 0.01 4 1 . . . A 14 DG H2' . 34054 1 96 . 1 1 14 14 DG H2'' H 1 2.507 0.006 4 1 . . . A 14 DG H2'' . 34054 1 97 . 1 1 14 14 DG H3' H 1 4.938 0.004 7 1 . . . A 14 DG H3' . 34054 1 98 . 1 1 14 14 DG H8 H 1 7.747 0.001 6 1 . . . A 14 DG H8 . 34054 1 99 . 1 1 15 15 DG H1' H 1 6.003 0.004 7 1 . . . A 15 DG H1' . 34054 1 100 . 1 1 15 15 DG H2' H 1 2.346 0.014 3 1 . . . A 15 DG H2' . 34054 1 101 . 1 1 15 15 DG H2'' H 1 2.501 0.002 3 1 . . . A 15 DG H2'' . 34054 1 102 . 1 1 15 15 DG H3' H 1 4.625 0.008 6 1 . . . A 15 DG H3' . 34054 1 103 . 1 1 15 15 DG H8 H 1 7.853 0.001 6 1 . . . A 15 DG H8 . 34054 1 stop_ save_