################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16980 _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 $chemical_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' . . . 16980 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 G H1' H 1 5.87 . . . . . . . 277 g h1' . 16980 1 2 . 1 1 2 2 C H1' H 1 5.67 . . . . . . . 278 c h1' . 16980 1 3 . 1 1 2 2 C H5 H 1 5.59 . . 1 . . . . 278 c h5 . 16980 1 4 . 1 1 2 2 C H6 H 1 7.72 . . 1 . . . . 278 c h6 . 16980 1 5 . 1 1 3 3 G H1' H 1 5.79 . . . . . . . 279 g h1' . 16980 1 6 . 1 1 3 3 G H8 H 1 7.58 . . 1 . . . . 279 g h8 . 16980 1 7 . 1 1 4 4 G H1' H 1 5.75 . . . . . . . 280 g h1' . 16980 1 8 . 1 1 4 4 G H8 H 1 7.25 . . 1 . . . . 280 g h8 . 16980 1 9 . 1 1 5 5 U H1' H 1 5.64 . . . . . . . 281 u h1' . 16980 1 10 . 1 1 5 5 U H5 H 1 5.45 . . 1 . . . . 281 u h5 . 16980 1 11 . 1 1 5 5 U H6 H 1 7.53 . . 1 . . . . 281 u h6 . 16980 1 12 . 1 1 6 6 A H1' H 1 6.04 . . . . . . . 282 a h1' . 16980 1 13 . 1 1 6 6 A H2 H 1 8.04 . . 1 . . . . 282 a h2 . 16980 1 14 . 1 1 6 6 A H8 H 1 8.27 . . 1 . . . . 282 a h8 . 16980 1 15 . 1 1 7 7 C H1' H 1 5.15 . . . . . . . 283 c h1' . 16980 1 16 . 1 1 7 7 C H5 H 1 5.48 . . 1 . . . . 283 c h5 . 16980 1 17 . 1 1 7 7 C H6 H 1 7.45 . . 1 . . . . 283 c h6 . 16980 1 18 . 1 1 8 8 U H1' H 1 5.55 . . . . . . . 284 u h1' . 16980 1 19 . 1 1 8 8 U H5 H 1 5.43 . . 1 . . . . 284 u h5 . 16980 1 20 . 1 1 8 8 U H6 H 1 7.89 . . 1 . . . . 284 u h6 . 16980 1 21 . 1 1 9 9 A H1' H 1 6.01 . . . . . . . 285 a h1' . 16980 1 22 . 1 1 9 9 A H2 H 1 6.78 . . 1 . . . . 285 a h2 . 16980 1 23 . 1 1 9 9 A H8 H 1 8.15 . . 1 . . . . 285 a h8 . 16980 1 24 . 1 1 10 10 G H1' H 1 5.53 . . . . . . . 286 g h1' . 16980 1 25 . 1 1 10 10 G H8 H 1 7.18 . . 1 . . . . 286 g h8 . 16980 1 26 . 1 1 11 11 U H1' H 1 5.51 . . . . . . . 287 u h1' . 16980 1 27 . 1 1 11 11 U H5 H 1 4.97 . . 1 . . . . 287 u h5 . 16980 1 28 . 1 1 11 11 U H6 H 1 7.69 . . 1 . . . . 287 u h6 . 16980 1 29 . 1 1 12 12 U H1' H 1 5.64 . . . . . . . 288 u h1' . 16980 1 30 . 1 1 12 12 U H5 H 1 5.59 . . 1 . . . . 288 u h5 . 16980 1 31 . 1 1 12 12 U H6 H 1 7.97 . . 1 . . . . 288 u h6 . 16980 1 32 . 1 1 13 13 A H1' H 1 5.95 . . . . . . . 289 a h1' . 16980 1 33 . 1 1 13 13 A H2 H 1 6.69 . . 1 . . . . 289 a h2 . 16980 1 34 . 1 1 13 13 A H8 H 1 8.13 . . 1 . . . . 289 a h8 . 16980 1 35 . 1 1 14 14 G H1' H 1 5.54 . . . . . . . 290 g h1' . 16980 1 36 . 1 1 14 14 G H8 H 1 7.24 . . 1 . . . . 290 g h8 . 16980 1 37 . 1 1 15 15 C H1' H 1 5.45 . . . . . . . 291 c h1' . 16980 1 38 . 1 1 15 15 C H5 H 1 5.13 . . 1 . . . . 291 c h5 . 16980 1 39 . 1 1 15 15 C H6 H 1 7.56 . . 1 . . . . 291 c h6 . 16980 1 40 . 1 1 16 16 U H1' H 1 5.5 . . . . . . . 292 u h1' . 16980 1 41 . 1 1 16 16 U H5 H 1 5.4 . . 1 . . . . 292 u h5 . 16980 1 42 . 1 1 16 16 U H6 H 1 7.85 . . 1 . . . . 292 u h6 . 16980 1 43 . 1 1 17 17 A H1' H 1 5.91 . . . . . . . 293 a h1' . 16980 1 44 . 1 1 17 17 A H2 H 1 6.43 . . 1 . . . . 293 a h2 . 16980 1 45 . 1 1 17 17 A H8 H 1 8.12 . . 1 . . . . 293 a h8 . 16980 1 46 . 1 1 18 18 A H1' H 1 5.84 . . . . . . . 294 a h1' . 16980 1 47 . 1 1 18 18 A H2 H 1 7.62 . . 1 . . . . 294 a h2 . 16980 1 48 . 1 1 18 18 A H8 H 1 7.86 . . 1 . . . . 294 a h8 . 16980 1 49 . 1 1 19 19 C H1' H 1 5.31 . . . . . . . 295 c h1' . 16980 1 50 . 1 1 19 19 C H5 H 1 5.16 . . 1 . . . . 295 c h5 . 16980 1 51 . 1 1 19 19 C H6 H 1 7.41 . . 1 . . . . 295 c h6 . 16980 1 52 . 1 1 20 20 U H1' H 1 5.52 . . . . . . . 296 u h1' . 16980 1 53 . 1 1 20 20 U H5 H 1 5.35 . . 1 . . . . 296 u h5 . 16980 1 54 . 1 1 20 20 U H6 H 1 7.82 . . 1 . . . . 296 u h6 . 16980 1 55 . 1 1 21 21 A H1' H 1 5.97 . . . . . . . 297 a h1' . 16980 1 56 . 1 1 21 21 A H2 H 1 6.78 . . 1 . . . . 297 a h2 . 16980 1 57 . 1 1 21 21 A H8 H 1 8.08 . . 1 . . . . 297 a h8 . 16980 1 58 . 1 1 22 22 G H1' H 1 5.53 . . . . . . . 298 g h1' . 16980 1 59 . 1 1 22 22 G H8 H 1 7.09 . . 1 . . . . 298 g h8 . 16980 1 60 . 1 1 23 23 C H1' H 1 5.59 . . . . . . . 299 c h1' . 16980 1 61 . 1 1 23 23 C H5 H 1 5.51 . . 1 . . . . 299 c h5 . 16980 1 62 . 1 1 23 23 C H6 H 1 7.71 . . 1 . . . . 299 c h6 . 16980 1 63 . 1 1 24 24 U H1' H 1 5.36 . . . . . . . 300 u h1' . 16980 1 64 . 1 1 24 24 U H5 H 1 5.76 . . 1 . . . . 300 u h5 . 16980 1 65 . 1 1 24 24 U H6 H 1 7.9 . . 1 . . . . 300 u h6 . 16980 1 66 . 1 1 25 25 U H5 H 1 5.75 . . 1 . . . . 301 u h5 . 16980 1 67 . 1 1 25 25 U H6 H 1 7.81 . . 1 . . . . 301 u h6 . 16980 1 68 . 1 1 26 26 U H1' H 1 5.71 . . . . . . . 302 u h1' . 16980 1 69 . 1 1 26 26 U H5 H 1 5.75 . . 1 . . . . 302 u h5 . 16980 1 70 . 1 1 26 26 U H6 H 1 7.81 . . 1 . . . . 302 u h6 . 16980 1 71 . 1 1 27 27 G H1' H 1 5.79 . . . . . . . 303 g h1' . 16980 1 72 . 1 1 27 27 G H8 H 1 7.91 . . 1 . . . . 303 g h8 . 16980 1 73 . 1 1 28 28 U H1' H 1 5.64 . . . . . . . 304 u h1' . 16980 1 74 . 1 1 28 28 U H5 H 1 5.53 . . 1 . . . . 304 u h5 . 16980 1 75 . 1 1 28 28 U H6 H 1 7.66 . . 1 . . . . 304 u h6 . 16980 1 76 . 1 1 29 29 A H1' H 1 6.03 . . . . . . . 305 a h1' . 16980 1 77 . 1 1 29 29 A H8 H 1 8.29 . . 1 . . . . 305 a h8 . 16980 1 stop_ save_