################################### # 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 27927 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY' . . . 27927 1 2 '2D 1H-1H NOESY' . . . 27927 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 VAL HA H 1 3.749 0.002 . 1 . . 28 . . 1 VAL HA . 27927 1 2 . 1 . 1 1 1 VAL HB H 1 2.028 . . 1 . . 29 . . 1 VAL HB . 27927 1 3 . 1 . 1 1 1 VAL HG11 H 1 1.019 . . 1 . . 30 . . 1 VAL HG11 . 27927 1 4 . 1 . 1 1 1 VAL HG12 H 1 1.019 . . 1 . . 30 . . 1 VAL HG12 . 27927 1 5 . 1 . 1 1 1 VAL HG13 H 1 1.019 . . 1 . . 30 . . 1 VAL HG13 . 27927 1 6 . 1 . 1 1 1 VAL HG21 H 1 8.159 0.001 . 1 . . 27 . . 1 VAL HG21 . 27927 1 7 . 1 . 1 1 1 VAL HG22 H 1 8.159 0.001 . 1 . . 27 . . 1 VAL HG22 . 27927 1 8 . 1 . 1 1 1 VAL HG23 H 1 8.159 0.001 . 1 . . 27 . . 1 VAL HG23 . 27927 1 9 . 1 . 1 2 2 PRO HA H 1 3.992 0.018 . 1 . . 67 . . 2 PRO HA . 27927 1 10 . 1 . 1 2 2 PRO HB2 H 1 2.607 . . 2 . . 69 . . 2 PRO HB2 . 27927 1 11 . 1 . 1 2 2 PRO HB3 H 1 2.240 0.001 . 2 . . 70 . . 2 PRO HB3 . 27927 1 12 . 1 . 1 2 2 PRO HD2 H 1 3.481 0.0 . 1 . . 68 . . 2 PRO HD2 . 27927 1 13 . 1 . 1 3 3 LYS H H 1 8.939 0.01 . 1 . . 1 . . 3 LYS H . 27927 1 14 . 1 . 1 3 3 LYS HA H 1 4.247 . . 1 . . 2 . . 3 LYS HA . 27927 1 15 . 1 . 1 3 3 LYS HB2 H 1 1.816 . . 1 . . 4 . . 3 LYS HB2 . 27927 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.548 . . 1 . . 5 . . 3 LYS HG2 . 27927 1 17 . 1 . 1 3 3 LYS HE2 H 1 3.040 . . 1 . . 3 . . 3 LYS HE2 . 27927 1 18 . 1 . 1 4 4 LEU H H 1 8.755 0.002 . 1 . . 6 . . 4 LEU H . 27927 1 19 . 1 . 1 4 4 LEU HA H 1 4.237 . . 1 . . 7 . . 4 LEU HA . 27927 1 20 . 1 . 1 4 4 LEU HB2 H 1 1.820 . . 1 . . 8 . . 4 LEU HB2 . 27927 1 21 . 1 . 1 4 4 LEU HD11 H 1 1.004 . . 1 . . 9 . . 4 LEU HD11 . 27927 1 22 . 1 . 1 4 4 LEU HD12 H 1 1.004 . . 1 . . 9 . . 4 LEU HD12 . 27927 1 23 . 1 . 1 4 4 LEU HD13 H 1 1.004 . . 1 . . 9 . . 4 LEU HD13 . 27927 1 24 . 1 . 1 5 5 TRP H H 1 7.946 0.013 . 1 . . 42 . . 5 TRP H . 27927 1 25 . 1 . 1 5 5 TRP HA H 1 4.442 0.018 . 1 . . 43 . . 5 TRP HA . 27927 1 26 . 1 . 1 5 5 TRP HB2 H 1 3.350 . . 1 . . 44 . . 5 TRP HB2 . 27927 1 27 . 1 . 1 5 5 TRP HD1 H 1 7.183 0.0 . 1 . . 72 . . 5 TRP HD1 . 27927 1 28 . 1 . 1 5 5 TRP HE1 H 1 10.626 0.0 . 1 . . 71 . . 5 TRP HE1 . 27927 1 29 . 1 . 1 5 5 TRP HE3 H 1 7.505 0.006 . 1 . . 80 . . 5 TRP HE3 . 27927 1 30 . 1 . 1 5 5 TRP HZ2 H 1 7.365 . . 1 . . 83 . . 5 TRP HZ2 . 27927 1 31 . 1 . 1 5 5 TRP HZ3 H 1 7.015 0.009 . 1 . . 81 . . 5 TRP HZ3 . 27927 1 32 . 1 . 1 5 5 TRP HH2 H 1 6.828 0.005 . 1 . . 77 . . 5 TRP HH2 . 27927 1 33 . 1 . 1 6 6 GLU H H 1 8.335 0.006 . 1 . . 12 . . 6 GLU H . 27927 1 34 . 1 . 1 6 6 GLU HA H 1 4.387 . . 1 . . 13 . . 6 GLU HA . 27927 1 35 . 1 . 1 6 6 GLU HB2 H 1 1.661 . . 1 . . 15 . . 6 GLU HB2 . 27927 1 36 . 1 . 1 6 6 GLU HG2 H 1 2.651 . . 1 . . 14 . . 6 GLU HG2 . 27927 1 37 . 1 . 1 7 7 GLU H H 1 8.227 0.018 . 1 . . 23 . . 7 GLU H . 27927 1 38 . 1 . 1 7 7 GLU HA H 1 4.040 . . 1 . . 24 . . 7 GLU HA . 27927 1 39 . 1 . 1 7 7 GLU HB2 H 1 1.702 . . 1 . . 26 . . 7 GLU HB2 . 27927 1 40 . 1 . 1 7 7 GLU HG2 H 1 2.695 . . 1 . . 25 . . 7 GLU HG2 . 27927 1 41 . 1 . 1 8 8 TYR H H 1 7.853 0.022 . 1 . . 56 . . 8 TYR H . 27927 1 42 . 1 . 1 8 8 TYR HA H 1 4.555 . . 1 . . 57 . . 8 TYR HA . 27927 1 43 . 1 . 1 8 8 TYR HB2 H 1 3.353 . . 2 . . 58 . . 8 TYR HB2 . 27927 1 44 . 1 . 1 8 8 TYR HB3 H 1 3.138 . . 2 . . 59 . . 8 TYR HB3 . 27927 1 45 . 1 . 1 8 8 TYR HD1 H 1 7.142 0.002 . 1 . . 85 . . 8 TYR HD1 . 27927 1 46 . 1 . 1 8 8 TYR HD2 H 1 7.142 0.002 . 1 . . 85 . . 8 TYR HD2 . 27927 1 47 . 1 . 1 8 8 TYR HE1 H 1 6.799 0.008 . 1 . . 84 . . 8 TYR HE1 . 27927 1 48 . 1 . 1 8 8 TYR HE2 H 1 6.799 0.008 . 1 . . 84 . . 8 TYR HE2 . 27927 1 49 . 1 . 1 9 9 GLY H H 1 8.151 0.016 . 1 . . 31 . . 9 GLY H . 27927 1 50 . 1 . 1 9 9 GLY HA2 H 1 3.913 . . 1 . . 32 . . 9 GLY HA2 . 27927 1 51 . 1 . 1 10 10 ASP H H 1 7.964 0.012 . 1 . . 39 . . 10 ASP H . 27927 1 52 . 1 . 1 10 10 ASP HA H 1 4.002 . . 1 . . 40 . . 10 ASP HA . 27927 1 53 . 1 . 1 10 10 ASP HB2 H 1 2.239 . . 1 . . 41 . . 10 ASP HB2 . 27927 1 54 . 1 . 1 11 11 GLN H H 1 8.313 0.014 . 1 . . 16 . . 11 GLN H . 27927 1 55 . 1 . 1 11 11 GLN HA H 1 4.255 0.024 . 1 . . 17 . . 11 GLN HA . 27927 1 56 . 1 . 1 11 11 GLN HB2 H 1 2.046 . . 1 . . 19 . . 11 GLN HB2 . 27927 1 57 . 1 . 1 11 11 GLN HG2 H 1 2.394 . . 1 . . 18 . . 11 GLN HG2 . 27927 1 58 . 1 . 1 12 12 ILE H H 1 8.025 0.014 . 1 . . 33 . . 12 ILE H . 27927 1 59 . 1 . 1 12 12 ILE HA H 1 4.064 0.003 . 1 . . 34 . . 12 ILE HA . 27927 1 60 . 1 . 1 12 12 ILE HB H 1 1.924 . . 1 . . 36 . . 12 ILE HB . 27927 1 61 . 1 . 1 12 12 ILE HG12 H 1 1.582 . . 1 . . 37 . . 12 ILE HG12 . 27927 1 62 . 1 . 1 12 12 ILE HG21 H 1 0.916 . . 1 . . 38 . . 12 ILE HG21 . 27927 1 63 . 1 . 1 12 12 ILE HG22 H 1 0.916 . . 1 . . 38 . . 12 ILE HG22 . 27927 1 64 . 1 . 1 12 12 ILE HG23 H 1 0.916 . . 1 . . 38 . . 12 ILE HG23 . 27927 1 65 . 1 . 1 13 13 GLN H H 1 7.814 0.013 . 1 . . 60 . . 13 GLN H . 27927 1 66 . 1 . 1 13 13 GLN HA H 1 3.863 0.017 . 1 . . 63 . . 13 GLN HA . 27927 1 67 . 1 . 1 13 13 GLN HB2 H 1 2.750 . . 1 . . 61 . . 13 GLN HB2 . 27927 1 68 . 1 . 1 13 13 GLN HG2 H 1 3.211 . . 1 . . 62 . . 13 GLN HG2 . 27927 1 69 . 1 . 1 14 14 LYS H H 1 7.870 0.003 . 1 . . 49 . . 14 LYS H . 27927 1 70 . 1 . 1 14 14 LYS HA H 1 4.109 0.002 . 1 . . 50 . . 14 LYS HA . 27927 1 71 . 1 . 1 14 14 LYS HB2 H 1 1.637 . . 1 . . 52 . . 14 LYS HB2 . 27927 1 72 . 1 . 1 14 14 LYS HG2 H 1 1.406 . . 1 . . 53 . . 14 LYS HG2 . 27927 1 73 . 1 . 1 14 14 LYS HE2 H 1 2.956 . . 1 . . 51 . . 14 LYS HE2 . 27927 1 74 . 1 . 1 15 15 HIS H H 1 8.251 0.02 . 1 . . 20 . . 15 HIS H . 27927 1 75 . 1 . 1 15 15 HIS HA H 1 4.141 . . 1 . . 21 . . 15 HIS HA . 27927 1 76 . 1 . 1 15 15 HIS HB2 H 1 3.020 . . 1 . . 22 . . 15 HIS HB2 . 27927 1 77 . 1 . 1 15 15 HIS HD1 H 1 7.308 0.002 . 1 . . 89 . . 15 HIS HD1 . 27927 1 78 . 1 . 1 15 15 HIS HE1 H 1 8.400 0.0 . 1 . . 88 . . 15 HIS HE1 . 27927 1 79 . 1 . 1 16 16 LEU H H 1 7.885 0.002 . 1 . . 45 . . 16 LEU H . 27927 1 80 . 1 . 1 16 16 LEU HA H 1 4.461 . . 1 . . 46 . . 16 LEU HA . 27927 1 81 . 1 . 1 16 16 LEU HB2 H 1 1.878 . . 1 . . 47 . . 16 LEU HB2 . 27927 1 82 . 1 . 1 16 16 LEU HD11 H 1 0.960 . . 1 . . 48 . . 16 LEU HD11 . 27927 1 83 . 1 . 1 16 16 LEU HD12 H 1 0.960 . . 1 . . 48 . . 16 LEU HD12 . 27927 1 84 . 1 . 1 16 16 LEU HD13 H 1 0.960 . . 1 . . 48 . . 16 LEU HD13 . 27927 1 85 . 1 . 1 17 17 GLY H H 1 8.325 . . 1 . . 10 . . 17 GLY H . 27927 1 86 . 1 . 1 17 17 GLY HA2 H 1 4.015 . . 1 . . 11 . . 17 GLY HA2 . 27927 1 87 . 1 . 1 18 18 SER H H 1 7.797 0.0 . 1 . . 64 . . 18 SER H . 27927 1 88 . 1 . 1 18 18 SER HA H 1 4.324 . . 1 . . 65 . . 18 SER HA . 27927 1 89 . 1 . 1 18 18 SER HB2 H 1 3.881 . . 1 . . 66 . . 18 SER HB2 . 27927 1 stop_ save_