################################### # 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 34056 _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 34056 1 2 '1D 1H-15N HSQC' . . isotropic 34056 1 3 '2D 1H-15N HSQC' . . isotropic 34056 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 12.753 0.003 17 1 . . . A 1 DG H1 . 34056 1 2 . 1 1 1 1 DG H1' H 1 5.93 0.002 9 1 . . . A 1 DG H1' . 34056 1 3 . 1 1 1 1 DG H2' H 1 2.485 0.006 4 1 . . . A 1 DG H2' . 34056 1 4 . 1 1 1 1 DG H2'' H 1 2.7 0.006 4 1 . . . A 1 DG H2'' . 34056 1 5 . 1 1 1 1 DG H3' H 1 4.793 0.006 5 1 . . . A 1 DG H3' . 34056 1 6 . 1 1 1 1 DG H8 H 1 7.911 0.002 5 1 . . . A 1 DG H8 . 34056 1 7 . 1 1 2 2 DC H1' H 1 6.031 0.001 8 1 . . . A 2 DC H1' . 34056 1 8 . 1 1 2 2 DC H2' H 1 1.657 0.003 7 1 . . . A 2 DC H2' . 34056 1 9 . 1 1 2 2 DC H2'' H 1 2.254 0.005 7 1 . . . A 2 DC H2'' . 34056 1 10 . 1 1 2 2 DC H3' H 1 4.829 0.003 7 1 . . . A 2 DC H3' . 34056 1 11 . 1 1 2 2 DC H5 H 1 4.973 0 4 1 . . . A 2 DC H5 . 34056 1 12 . 1 1 2 2 DC H6 H 1 7.022 0.001 18 1 . . . A 2 DC H6 . 34056 1 13 . 1 1 2 2 DC H41 H 1 8.42 0.003 11 1 . . . A 2 DC H41 . 34056 1 14 . 1 1 2 2 DC H42 H 1 6.817 0.003 12 1 . . . A 2 DC H42 . 34056 1 15 . 1 1 3 3 DG H1 H 1 10.385 0.005 15 1 . . . A 3 DG H1 . 34056 1 16 . 1 1 3 3 DG H1' H 1 6.035 0.002 9 1 . . . A 3 DG H1' . 34056 1 17 . 1 1 3 3 DG H2' H 1 2.795 0.008 5 1 . . . A 3 DG H2' . 34056 1 18 . 1 1 3 3 DG H2'' H 1 2.869 0.003 5 1 . . . A 3 DG H2'' . 34056 1 19 . 1 1 3 3 DG H3' H 1 4.531 0.004 8 1 . . . A 3 DG H3' . 34056 1 20 . 1 1 3 3 DG H8 H 1 8.24 0.001 15 1 . . . A 3 DG H8 . 34056 1 21 . 1 1 3 3 DG H21 H 1 9.299 0.007 4 1 . . . A 3 DG H21 . 34056 1 22 . 1 1 4 4 DA H1' H 1 5.366 0.004 6 1 . . . A 4 DA H1' . 34056 1 23 . 1 1 4 4 DA H2 H 1 7.65 0.002 8 1 . . . A 4 DA H2 . 34056 1 24 . 1 1 4 4 DA H2' H 1 2.206 0.002 5 1 . . . A 4 DA H2' . 34056 1 25 . 1 1 4 4 DA H2'' H 1 0.558 0.003 7 1 . . . A 4 DA H2'' . 34056 1 26 . 1 1 4 4 DA H3' H 1 4.77 0.002 5 1 . . . A 4 DA H3' . 34056 1 27 . 1 1 4 4 DA H8 H 1 7.491 0.003 20 1 . . . A 4 DA H8 . 34056 1 28 . 1 1 5 5 DG H1 H 1 10.517 0.004 5 1 . . . A 5 DG H1 . 34056 1 29 . 1 1 5 5 DG H1' H 1 5.663 0.002 6 1 . . . A 5 DG H1' . 34056 1 30 . 1 1 5 5 DG H2' H 1 2.452 0.002 4 1 . . . A 5 DG H2' . 34056 1 31 . 1 1 5 5 DG H2'' H 1 2.939 0.001 4 1 . . . A 5 DG H2'' . 34056 1 32 . 1 1 5 5 DG H3' H 1 4.735 0.002 5 1 . . . A 5 DG H3' . 34056 1 33 . 1 1 5 5 DG H8 H 1 6.919 0.001 15 1 . . . A 5 DG H8 . 34056 1 34 . 1 1 6 6 DG H1 H 1 10.986 0.003 7 1 . . . A 6 DG H1 . 34056 1 35 . 1 1 6 6 DG H1' H 1 5.687 0.007 8 1 . . . A 6 DG H1' . 34056 1 36 . 1 1 6 6 DG H2' H 1 1.967 0.003 6 1 . . . A 6 DG H2' . 34056 1 37 . 1 1 6 6 DG H2'' H 1 2.113 0.004 6 1 . . . A 6 DG H2'' . 34056 1 38 . 1 1 6 6 DG H3' H 1 4.864 0.003 4 1 . . . A 6 DG H3' . 34056 1 39 . 1 1 6 6 DG H8 H 1 7.386 0.003 11 1 . . . A 6 DG H8 . 34056 1 40 . 1 1 7 7 DG H1 H 1 10.441 0.005 7 1 . . . A 7 DG H1 . 34056 1 41 . 1 1 7 7 DG H1' H 1 5.938 0.003 11 1 . . . A 7 DG H1' . 34056 1 42 . 1 1 7 7 DG H2' H 1 2.685 0.009 6 1 . . . A 7 DG H2' . 34056 1 43 . 1 1 7 7 DG H2'' H 1 2.897 0.014 7 1 . . . A 7 DG H2'' . 34056 1 44 . 1 1 7 7 DG H3' H 1 4.506 0.006 8 1 . . . A 7 DG H3' . 34056 1 45 . 1 1 7 7 DG H8 H 1 8.144 0.003 18 1 . . . A 7 DG H8 . 34056 1 46 . 1 1 7 7 DG H21 H 1 8.823 0.004 3 1 . . . A 7 DG H21 . 34056 1 47 . 1 1 8 8 DA H1' H 1 5.568 0.003 12 1 . . . A 8 DA H1' . 34056 1 48 . 1 1 8 8 DA H2 H 1 7.888 0.003 7 1 . . . A 8 DA H2 . 34056 1 49 . 1 1 8 8 DA H2' H 1 1.01 0.002 8 1 . . . A 8 DA H2' . 34056 1 50 . 1 1 8 8 DA H2'' H 1 2.328 0.004 4 1 . . . A 8 DA H2'' . 34056 1 51 . 1 1 8 8 DA H3' H 1 4.761 0.002 5 1 . . . A 8 DA H3' . 34056 1 52 . 1 1 8 8 DA H8 H 1 7.274 0.005 18 1 . . . A 8 DA H8 . 34056 1 53 . 1 1 9 9 DG H1 H 1 12.947 0.003 20 1 . . . A 9 DG H1 . 34056 1 54 . 1 1 9 9 DG H1' H 1 5.33 0.004 12 1 . . . A 9 DG H1' . 34056 1 55 . 1 1 9 9 DG H2' H 1 2.473 0.005 5 1 . . . A 9 DG H2' . 34056 1 56 . 1 1 9 9 DG H2'' H 1 2.615 0.002 5 1 . . . A 9 DG H2'' . 34056 1 57 . 1 1 9 9 DG H3' H 1 4.897 0.001 7 1 . . . A 9 DG H3' . 34056 1 58 . 1 1 9 9 DG H8 H 1 7.93 0.003 10 1 . . . A 9 DG H8 . 34056 1 59 . 1 1 10 10 DC H1' H 1 5.826 0.002 10 1 . . . A 10 DC H1' . 34056 1 60 . 1 1 10 10 DC H2' H 1 1.829 0.004 6 1 . . . A 10 DC H2' . 34056 1 61 . 1 1 10 10 DC H2'' H 1 2.25 0.006 5 1 . . . A 10 DC H2'' . 34056 1 62 . 1 1 10 10 DC H3' H 1 4.758 0.002 5 1 . . . A 10 DC H3' . 34056 1 63 . 1 1 10 10 DC H5 H 1 5.248 0.003 7 1 . . . A 10 DC H5 . 34056 1 64 . 1 1 10 10 DC H6 H 1 7.208 0.003 15 1 . . . A 10 DC H6 . 34056 1 65 . 1 1 10 10 DC H41 H 1 8.052 0.003 7 1 . . . A 10 DC H41 . 34056 1 66 . 1 1 10 10 DC H42 H 1 6.589 0.002 10 1 . . . A 10 DC H42 . 34056 1 67 . 1 1 11 11 DI H1' H 1 5.659 0.002 7 1 . . . A 11 DI H1' . 34056 1 68 . 1 1 11 11 DI H2' H 1 2.111 0.002 2 1 . . . A 11 DI H2' . 34056 1 69 . 1 1 11 11 DI H2'' H 1 2.369 0.001 2 1 . . . A 11 DI H2'' . 34056 1 70 . 1 1 11 11 DI H8 H 1 7.966 0.004 9 1 . . . A 11 DI H8 . 34056 1 71 . 1 1 12 12 DA H1' H 1 5.713 0 2 1 . . . A 12 DA H1' . 34056 1 72 . 1 1 12 12 DA H2' H 1 2.369 0 1 1 . . . A 12 DA H2' . 34056 1 73 . 1 1 12 12 DA H2'' H 1 2.442 0 1 1 . . . A 12 DA H2'' . 34056 1 74 . 1 1 12 12 DA H8 H 1 7.992 0.001 4 1 . . . A 12 DA H8 . 34056 1 75 . 1 1 13 13 DG H1' H 1 6.035 0.001 6 1 . . . A 13 DG H1' . 34056 1 76 . 1 1 13 13 DG H2' H 1 2.403 0.003 3 1 . . . A 13 DG H2' . 34056 1 77 . 1 1 13 13 DG H2'' H 1 2.626 0 3 1 . . . A 13 DG H2'' . 34056 1 78 . 1 1 13 13 DG H3' H 1 4.705 0.001 5 1 . . . A 13 DG H3' . 34056 1 79 . 1 1 13 13 DG H8 H 1 7.912 0.001 4 1 . . . A 13 DG H8 . 34056 1 stop_ save_