################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6463 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 COSY' 1 $sample_1 . 6463 1 2 '2D NOESY' 1 $sample_1 . 6463 1 3 '2D TOCSY' 1 $sample_1 . 6463 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.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 CYS HA H 1 4.356 0.005 . 1 . . . . . . . . . 6463 1 2 . 1 1 1 1 CYS HB2 H 1 3.238 0.010 . 1 . . . . . . . . . 6463 1 3 . 1 1 1 1 CYS HB3 H 1 3.055 0.010 . 1 . . . . . . . . . 6463 1 4 . 1 1 2 2 ARG H H 1 8.697 0.005 . 1 . . . . . . . . . 6463 1 5 . 1 1 2 2 ARG HA H 1 4.419 0.005 . 1 . . . . . . . . . 6463 1 6 . 1 1 2 2 ARG HB2 H 1 1.131 0.010 . 2 . . . . . . . . . 6463 1 7 . 1 1 2 2 ARG HG2 H 1 1.645 0.010 . 2 . . . . . . . . . 6463 1 8 . 1 1 2 2 ARG HD2 H 1 3.151 0.010 . 1 . . . . . . . . . 6463 1 9 . 1 1 2 2 ARG HD3 H 1 3.233 0.010 . 1 . . . . . . . . . 6463 1 10 . 1 1 2 2 ARG HE H 1 7.109 0.020 . 1 . . . . . . . . . 6463 1 11 . 1 1 3 3 ARG H H 1 8.269 0.005 . 1 . . . . . . . . . 6463 1 12 . 1 1 3 3 ARG HA H 1 3.955 0.005 . 1 . . . . . . . . . 6463 1 13 . 1 1 3 3 ARG HB2 H 1 1.792 0.010 . 1 . . . . . . . . . 6463 1 14 . 1 1 3 3 ARG HB3 H 1 1.745 0.010 . 1 . . . . . . . . . 6463 1 15 . 1 1 3 3 ARG HG2 H 1 1.513 0.010 . 2 . . . . . . . . . 6463 1 16 . 1 1 3 3 ARG HD2 H 1 3.097 0.010 . 2 . . . . . . . . . 6463 1 17 . 1 1 3 3 ARG HE H 1 6.982 0.020 . 1 . . . . . . . . . 6463 1 18 . 1 1 4 4 TRP H H 1 7.089 0.005 . 1 . . . . . . . . . 6463 1 19 . 1 1 4 4 TRP HA H 1 4.62 0.005 . 1 . . . . . . . . . 6463 1 20 . 1 1 4 4 TRP HB2 H 1 3.35 0.010 . 1 . . . . . . . . . 6463 1 21 . 1 1 4 4 TRP HB3 H 1 3.053 0.010 . 1 . . . . . . . . . 6463 1 22 . 1 1 4 4 TRP HD1 H 1 7.171 0.010 . 1 . . . . . . . . . 6463 1 23 . 1 1 4 4 TRP HE1 H 1 9.886 0.010 . 1 . . . . . . . . . 6463 1 24 . 1 1 4 4 TRP HE3 H 1 7.469 0.020 . 1 . . . . . . . . . 6463 1 25 . 1 1 4 4 TRP HZ2 H 1 7.373 0.020 . 1 . . . . . . . . . 6463 1 26 . 1 1 4 4 TRP HZ3 H 1 7.034 0.020 . 1 . . . . . . . . . 6463 1 27 . 1 1 4 4 TRP HH2 H 1 7.065 0.020 . 1 . . . . . . . . . 6463 1 28 . 1 1 5 5 GLN H H 1 7.358 0.005 . 1 . . . . . . . . . 6463 1 29 . 1 1 5 5 GLN HA H 1 4.22 0.005 . 1 . . . . . . . . . 6463 1 30 . 1 1 5 5 GLN HB2 H 1 1.819 0.010 . 2 . . . . . . . . . 6463 1 31 . 1 1 5 5 GLN HG2 H 1 1.951 0.010 . 2 . . . . . . . . . 6463 1 32 . 1 1 5 5 GLN HE21 H 1 7.099 0.010 . 1 . . . . . . . . . 6463 1 33 . 1 1 5 5 GLN HE22 H 1 6.689 0.010 . 1 . . . . . . . . . 6463 1 34 . 1 1 6 6 TRP H H 1 7.784 0.005 . 1 . . . . . . . . . 6463 1 35 . 1 1 6 6 TRP HA H 1 4.453 0.005 . 1 . . . . . . . . . 6463 1 36 . 1 1 6 6 TRP HB2 H 1 3.304 0.010 . 2 . . . . . . . . . 6463 1 37 . 1 1 6 6 TRP HD1 H 1 7.326 0.010 . 1 . . . . . . . . . 6463 1 38 . 1 1 6 6 TRP HE1 H 1 9.854 0.010 . 1 . . . . . . . . . 6463 1 39 . 1 1 6 6 TRP HE3 H 1 7.577 0.020 . 1 . . . . . . . . . 6463 1 40 . 1 1 6 6 TRP HZ2 H 1 7.425 0.020 . 1 . . . . . . . . . 6463 1 41 . 1 1 6 6 TRP HZ3 H 1 7.055 0.020 . 1 . . . . . . . . . 6463 1 42 . 1 1 6 6 TRP HH2 H 1 7.107 0.020 . 1 . . . . . . . . . 6463 1 43 . 1 1 7 7 ARG H H 1 7.681 0.005 . 1 . . . . . . . . . 6463 1 44 . 1 1 7 7 ARG HA H 1 3.993 0.005 . 1 . . . . . . . . . 6463 1 45 . 1 1 7 7 ARG HB2 H 1 1.588 0.010 . 1 . . . . . . . . . 6463 1 46 . 1 1 7 7 ARG HB3 H 1 1.76 0.010 . 1 . . . . . . . . . 6463 1 47 . 1 1 7 7 ARG HG2 H 1 1.178 0.010 . 1 . . . . . . . . . 6463 1 48 . 1 1 7 7 ARG HG3 H 1 1.1 0.010 . 1 . . . . . . . . . 6463 1 49 . 1 1 7 7 ARG HD2 H 1 3.007 0.010 . 2 . . . . . . . . . 6463 1 50 . 1 1 7 7 ARG HE H 1 7.05 0.020 . 1 . . . . . . . . . 6463 1 51 . 1 1 8 8 MET H H 1 7.64 0.005 . 1 . . . . . . . . . 6463 1 52 . 1 1 8 8 MET HA H 1 4.39 0.005 . 1 . . . . . . . . . 6463 1 53 . 1 1 8 8 MET HB2 H 1 2.032 0.010 . 1 . . . . . . . . . 6463 1 54 . 1 1 8 8 MET HB3 H 1 2.115 0.010 . 1 . . . . . . . . . 6463 1 55 . 1 1 8 8 MET HG2 H 1 2.53 0.010 . 1 . . . . . . . . . 6463 1 56 . 1 1 8 8 MET HG3 H 1 2.615 0.010 . 1 . . . . . . . . . 6463 1 57 . 1 1 8 8 MET HE1 H 1 2.08 0.010 . 1 . . . . . . . . . 6463 1 58 . 1 1 8 8 MET HE2 H 1 2.08 0.010 . 1 . . . . . . . . . 6463 1 59 . 1 1 8 8 MET HE3 H 1 2.08 0.010 . 1 . . . . . . . . . 6463 1 60 . 1 1 9 9 LYS H H 1 8.166 0.005 . 1 . . . . . . . . . 6463 1 61 . 1 1 9 9 LYS HA H 1 4.115 0.005 . 1 . . . . . . . . . 6463 1 62 . 1 1 9 9 LYS HB2 H 1 1.865 0.010 . 2 . . . . . . . . . 6463 1 63 . 1 1 9 9 LYS HG2 H 1 1.483 0.010 . 1 . . . . . . . . . 6463 1 64 . 1 1 9 9 LYS HG3 H 1 1.423 0.010 . 1 . . . . . . . . . 6463 1 65 . 1 1 9 9 LYS HD2 H 1 1.667 0.010 . 2 . . . . . . . . . 6463 1 66 . 1 1 9 9 LYS HE2 H 1 2.991 0.010 . 2 . . . . . . . . . 6463 1 67 . 1 1 9 9 LYS HZ1 H 1 7.46 0.020 . 1 . . . . . . . . . 6463 1 68 . 1 1 9 9 LYS HZ2 H 1 7.46 0.020 . 1 . . . . . . . . . 6463 1 69 . 1 1 9 9 LYS HZ3 H 1 7.46 0.020 . 1 . . . . . . . . . 6463 1 70 . 1 1 10 10 LYS H H 1 8.003 0.005 . 1 . . . . . . . . . 6463 1 71 . 1 1 10 10 LYS HA H 1 4.197 0.005 . 1 . . . . . . . . . 6463 1 72 . 1 1 10 10 LYS HB2 H 1 1.802 0.010 . 1 . . . . . . . . . 6463 1 73 . 1 1 10 10 LYS HB3 H 1 1.85 0.010 . 1 . . . . . . . . . 6463 1 74 . 1 1 10 10 LYS HG2 H 1 1.421 0.010 . 1 . . . . . . . . . 6463 1 75 . 1 1 10 10 LYS HG3 H 1 1.472 0.010 . 1 . . . . . . . . . 6463 1 76 . 1 1 10 10 LYS HD3 H 1 1.672 0.010 . 2 . . . . . . . . . 6463 1 77 . 1 1 10 10 LYS HE2 H 1 2.991 0.010 . 2 . . . . . . . . . 6463 1 78 . 1 1 10 10 LYS HZ1 H 1 7.431 0.020 . 1 . . . . . . . . . 6463 1 79 . 1 1 10 10 LYS HZ2 H 1 7.431 0.020 . 1 . . . . . . . . . 6463 1 80 . 1 1 10 10 LYS HZ3 H 1 7.431 0.020 . 1 . . . . . . . . . 6463 1 81 . 1 1 11 11 LEU H H 1 7.619 0.005 . 1 . . . . . . . . . 6463 1 82 . 1 1 11 11 LEU HA H 1 4.365 0.005 . 1 . . . . . . . . . 6463 1 83 . 1 1 11 11 LEU HB2 H 1 1.745 0.010 . 2 . . . . . . . . . 6463 1 84 . 1 1 11 11 LEU HG H 1 1.655 0.010 . 1 . . . . . . . . . 6463 1 85 . 1 1 11 11 LEU HD11 H 1 0.925 0.005 . 1 . . . . . . . . . 6463 1 86 . 1 1 11 11 LEU HD12 H 1 0.925 0.005 . 1 . . . . . . . . . 6463 1 87 . 1 1 11 11 LEU HD13 H 1 0.925 0.005 . 1 . . . . . . . . . 6463 1 88 . 1 1 11 11 LEU HD21 H 1 0.884 0.005 . 1 . . . . . . . . . 6463 1 89 . 1 1 11 11 LEU HD22 H 1 0.884 0.005 . 1 . . . . . . . . . 6463 1 90 . 1 1 11 11 LEU HD23 H 1 0.884 0.005 . 1 . . . . . . . . . 6463 1 91 . 1 1 12 12 GLY H H 1 7.982 0.005 . 1 . . . . . . . . . 6463 1 92 . 1 1 12 12 GLY HA2 H 1 4.036 0.010 . 1 . . . . . . . . . 6463 1 93 . 1 1 12 12 GLY HA3 H 1 3.863 0.010 . 1 . . . . . . . . . 6463 1 94 . 1 1 13 13 CYS H H 1 8.122 0.005 . 1 . . . . . . . . . 6463 1 95 . 1 1 13 13 CYS HA H 1 4.553 0.005 . 1 . . . . . . . . . 6463 1 96 . 1 1 13 13 CYS HB2 H 1 3.166 0.010 . 1 . . . . . . . . . 6463 1 97 . 1 1 13 13 CYS HB3 H 1 2.976 0.010 . 1 . . . . . . . . . 6463 1 98 . 1 1 14 14 NH2 HN1 H 1 7.595 0.010 . 1 . . . . . . . . . 6463 1 99 . 1 1 14 14 NH2 HN2 H 1 7.097 0.010 . 1 . . . . . . . . . 6463 1 stop_ save_