################################### # 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 17901 _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-15N HSQC' . . . 17901 1 2 '2D 1H-13C HSQC aliphatic' . . . 17901 1 3 '2D 1H-13C HSQC aromatic' . . . 17901 1 4 '2D 1H-1H TOCSY' . . . 17901 1 5 '2D 1H-1H NOESY' . . . 17901 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 2 2 G H1 H 1 12.713 0.003 . 1 . . . . 1 G H1 . 17901 1 2 . 1 1 2 2 G N1 N 15 147.532 0.000 . 1 . . . . 1 G N1 . 17901 1 3 . 1 1 3 3 U H3 H 1 14.283 0.003 . 1 . . . . 2 U H3 . 17901 1 4 . 1 1 3 3 U N3 N 15 162.024 0.000 . 1 . . . . 2 U N3 . 17901 1 5 . 1 1 4 4 U H3 H 1 12.184 0.002 . 1 . . . . 3 U H3 . 17901 1 6 . 1 1 4 4 U N3 N 15 158.591 0.000 . 1 . . . . 3 U N3 . 17901 1 7 . 1 1 5 5 C H5 H 1 5.719 0.005 . 1 . . . . 4 C H5 . 17901 1 8 . 1 1 5 5 C H6 H 1 7.935 0.000 . 1 . . . . 4 C H6 . 17901 1 9 . 1 1 5 5 C H41 H 1 6.943 0.001 . 2 . . . . 4 C H41 . 17901 1 10 . 1 1 5 5 C H42 H 1 8.437 0.000 . 2 . . . . 4 C H42 . 17901 1 11 . 1 1 5 5 C C5 C 13 97.517 0.000 . 1 . . . . 4 C C5 . 17901 1 12 . 1 1 6 6 G H1 H 1 10.924 0.001 . 1 . . . . 5 G H1 . 17901 1 13 . 1 1 6 6 G N1 N 15 144.020 0.000 . 1 . . . . 5 G N1 . 17901 1 14 . 1 1 7 7 C H5 H 1 5.234 0.000 . 1 . . . . 6 C H5 . 17901 1 15 . 1 1 7 7 C C5 C 13 97.215 0.000 . 1 . . . . 6 C C5 . 17901 1 16 . 1 1 8 8 G H1 H 1 11.883 0.001 . 1 . . . . 7 G H1 . 17901 1 17 . 1 1 8 8 G N1 N 15 145.800 0.000 . 1 . . . . 7 G N1 . 17901 1 18 . 1 1 9 9 A H2 H 1 7.048 0.000 . 1 . . . . 8 A H2 . 17901 1 19 . 1 1 9 9 A C2 C 13 152.657 0.000 . 1 . . . . 8 A C2 . 17901 1 20 . 1 1 10 10 A H2 H 1 7.503 0.000 . 1 . . . . 9 A H2 . 17901 1 21 . 1 1 10 10 A C2 C 13 153.170 0.000 . 1 . . . . 9 A C2 . 17901 1 22 . 1 1 11 11 G H1 H 1 13.191 0.003 . 1 . . . . 10 G H1 . 17901 1 23 . 1 1 11 11 G N1 N 15 147.850 0.000 . 1 . . . . 10 G N1 . 17901 1 24 . 1 1 18 18 U H3 H 1 14.002 0.008 . 1 . . . . 17 U H3 . 17901 1 25 . 1 1 18 18 U N3 N 15 162.236 0.000 . 1 . . . . 17 U N3 . 17901 1 26 . 1 1 19 19 U H1' H 1 5.646 0.000 . 1 . . . . 18 U H1' . 17901 1 27 . 1 1 19 19 U H3 H 1 13.854 0.002 . 1 . . . . 18 U H3 . 17901 1 28 . 1 1 19 19 U H5 H 1 5.603 0.000 . 1 . . . . 18 U H5 . 17901 1 29 . 1 1 19 19 U C1' C 13 93.490 0.000 . 1 . . . . 18 U C1' . 17901 1 30 . 1 1 19 19 U N3 N 15 162.691 0.000 . 1 . . . . 18 U N3 . 17901 1 31 . 1 1 20 20 C H1' H 1 5.498 0.000 . 1 . . . . 19 C H1' . 17901 1 32 . 1 1 20 20 C H5 H 1 5.621 0.002 . 1 . . . . 19 C H5 . 17901 1 33 . 1 1 20 20 C H6 H 1 7.809 0.004 . 1 . . . . 19 C H6 . 17901 1 34 . 1 1 20 20 C H41 H 1 6.875 0.001 . 2 . . . . 19 C H41 . 17901 1 35 . 1 1 20 20 C H42 H 1 8.177 0.000 . 2 . . . . 19 C H42 . 17901 1 36 . 1 1 20 20 C C1' C 13 93.474 0.000 . 1 . . . . 19 C C1' . 17901 1 37 . 1 1 20 20 C C5 C 13 97.561 0.000 . 1 . . . . 19 C C5 . 17901 1 38 . 1 1 21 21 G H1 H 1 12.904 0.001 . 1 . . . . 20 G H1 . 17901 1 39 . 1 1 21 21 G H8 H 1 7.450 0.000 . 1 . . . . 20 G H8 . 17901 1 40 . 1 1 21 21 G C8 C 13 136.000 0.000 . 1 . . . . 20 G C8 . 17901 1 41 . 1 1 21 21 G N1 N 15 147.226 0.000 . 1 . . . . 20 G N1 . 17901 1 42 . 1 1 22 22 U H3 H 1 11.784 0.001 . 1 . . . . 21 U H3 . 17901 1 43 . 1 1 22 22 U H5 H 1 5.372 0.000 . 1 . . . . 21 U H5 . 17901 1 44 . 1 1 22 22 U C5 C 13 103.830 0.000 . 1 . . . . 21 U C5 . 17901 1 45 . 1 1 22 22 U N3 N 15 158.313 0.000 . 1 . . . . 21 U N3 . 17901 1 46 . 1 1 23 23 G H1 H 1 12.296 0.002 . 1 . . . . 22 G H1 . 17901 1 47 . 1 1 23 23 G H8 H 1 7.870 0.000 . 1 . . . . 22 G H8 . 17901 1 48 . 1 1 23 23 G C8 C 13 137.430 0.000 . 1 . . . . 22 G C8 . 17901 1 49 . 1 1 23 23 G N1 N 15 147.421 0.000 . 1 . . . . 22 G N1 . 17901 1 50 . 1 1 24 24 G H1 H 1 10.563 0.001 . 1 . . . . 23 G H1 . 17901 1 51 . 1 1 24 24 G H1' H 1 5.710 0.000 . 1 . . . . 23 G H1' . 17901 1 52 . 1 1 24 24 G H8 H 1 7.239 0.000 . 1 . . . . 23 G H8 . 17901 1 53 . 1 1 24 24 G C1' C 13 93.463 0.000 . 1 . . . . 23 G C1' . 17901 1 54 . 1 1 24 24 G C8 C 13 137.174 0.000 . 1 . . . . 23 G C8 . 17901 1 55 . 1 1 24 24 G N1 N 15 142.588 0.000 . 1 . . . . 23 G N1 . 17901 1 56 . 1 1 25 25 A H2 H 1 7.863 0.000 . 1 . . . . 24 A H2 . 17901 1 57 . 1 1 25 25 A C2 C 13 153.989 0.000 . 1 . . . . 24 A C2 . 17901 1 58 . 1 1 26 26 C H5 H 1 5.169 0.000 . 1 . . . . 25 C H5 . 17901 1 59 . 1 1 26 26 C H6 H 1 7.279 0.000 . 1 . . . . 25 C H6 . 17901 1 60 . 1 1 26 26 C C5 C 13 97.270 0.000 . 1 . . . . 25 C C5 . 17901 1 61 . 1 1 26 26 C C6 C 13 139.833 0.000 . 1 . . . . 25 C C6 . 17901 1 62 . 1 1 27 27 A H2 H 1 7.400 0.000 . 1 . . . . 26 A H2 . 17901 1 63 . 1 1 27 27 A C2 C 13 154.205 0.000 . 1 . . . . 26 A C2 . 17901 1 64 . 1 1 28 28 U H5 H 1 5.359 0.000 . 1 . . . . 27 U H5 . 17901 1 65 . 1 1 28 28 U C5 C 13 104.169 0.000 . 1 . . . . 27 U C5 . 17901 1 stop_ save_