################################### # 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 30843 _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 $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 TOCSY' . . . 30843 1 2 '2D COSY' . . . 30843 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 GLY H H 1 7.347 0 . 1 . . . . A 1 GLY H1 . 30843 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.638 0 . 2 . . . . A 1 GLY HA2 . 30843 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.638 0 . 2 . . . . A 1 GLY HA3 . 30843 1 4 . 1 . 1 2 2 SER H H 1 8.459 0 . 1 . . . . A 2 SER H . 30843 1 5 . 1 . 1 2 2 SER HA H 1 4.339 0 . 1 . . . . A 2 SER HA . 30843 1 6 . 1 . 1 2 2 SER HB2 H 1 3.652 0 . 2 . . . . A 2 SER HB2 . 30843 1 7 . 1 . 1 2 2 SER HB3 H 1 3.564 0 . 2 . . . . A 2 SER HB3 . 30843 1 8 . 1 . 1 3 3 LYS H H 1 7.783 0 . 1 . . . . A 3 LYS H . 30843 1 9 . 1 . 1 3 3 LYS HA H 1 3.946 0 . 1 . . . . A 3 LYS HA . 30843 1 10 . 1 . 1 3 3 LYS HB2 H 1 1.545 0 . 4 . . . . A 3 LYS HB2 . 30843 1 11 . 1 . 1 3 3 LYS HB3 H 1 1.545 0 . 4 . . . . A 3 LYS HB3 . 30843 1 12 . 1 . 1 3 3 LYS HG2 H 1 -0.521 0 . 4 . . . . A 3 LYS HG2 . 30843 1 13 . 1 . 1 3 3 LYS HG3 H 1 -0.521 0 . 4 . . . . A 3 LYS HG3 . 30843 1 14 . 1 . 1 3 3 LYS HD2 H 1 0.723 0 . 4 . . . . A 3 LYS HD2 . 30843 1 15 . 1 . 1 3 3 LYS HD3 H 1 0.606 0 . 4 . . . . A 3 LYS HD3 . 30843 1 16 . 1 . 1 3 3 LYS HE2 H 1 2.199 0 . 2 . . . . A 3 LYS HE2 . 30843 1 17 . 1 . 1 3 3 LYS HE3 H 1 2.199 0 . 2 . . . . A 3 LYS HE3 . 30843 1 18 . 1 . 1 4 4 TYR H H 1 8.392 0 . 1 . . . . A 4 TYR H . 30843 1 19 . 1 . 1 4 4 TYR HA H 1 4.545 0 . 1 . . . . A 4 TYR HA . 30843 1 20 . 1 . 1 4 4 TYR HB2 H 1 2.484 0 . 2 . . . . A 4 TYR HB2 . 30843 1 21 . 1 . 1 4 4 TYR HB3 H 1 3.054 0 . 2 . . . . A 4 TYR HB3 . 30843 1 22 . 1 . 1 4 4 TYR HD1 H 1 6.781 0 . 3 . . . . A 4 TYR HD1 . 30843 1 23 . 1 . 1 4 4 TYR HD2 H 1 6.781 0 . 3 . . . . A 4 TYR HD2 . 30843 1 24 . 1 . 1 4 4 TYR HE1 H 1 7.035 0 . 3 . . . . A 4 TYR HE1 . 30843 1 25 . 1 . 1 4 4 TYR HE2 H 1 7.035 0 . 3 . . . . A 4 TYR HE2 . 30843 1 26 . 1 . 1 5 5 SER H H 1 8.671 0 . 1 . . . . A 5 SER H . 30843 1 27 . 1 . 1 5 5 SER HA H 1 4.298 0 . 1 . . . . A 5 SER HA . 30843 1 28 . 1 . 1 5 5 SER HB2 H 1 3.764 0 . 2 . . . . A 5 SER HB2 . 30843 1 29 . 1 . 1 5 5 SER HB3 H 1 3.764 0 . 2 . . . . A 5 SER HB3 . 30843 1 30 . 1 . 1 6 6 ASP H H 1 8.227 0 . 1 . . . . A 6 ASP H . 30843 1 31 . 1 . 1 6 6 ASP HA H 1 4.580 0 . 1 . . . . A 6 ASP HA . 30843 1 32 . 1 . 1 6 6 ASP HB2 H 1 3.288 0 . 2 . . . . A 6 ASP HB2 . 30843 1 33 . 1 . 1 6 6 ASP HB3 H 1 2.079 0 . 2 . . . . A 6 ASP HB3 . 30843 1 34 . 1 . 1 7 7 THR HA H 1 4.424 0 . 1 . . . . A 7 THR HA . 30843 1 35 . 1 . 1 7 7 THR HB H 1 4.233 0 . 1 . . . . A 7 THR HB . 30843 1 36 . 1 . 1 8 8 ALA H H 1 7.896 0 . 1 . . . . A 8 ALA H . 30843 1 37 . 1 . 1 8 8 ALA HA H 1 4.674 0 . 1 . . . . A 8 ALA HA . 30843 1 38 . 1 . 1 8 8 ALA HB1 H 1 1.410 0 . 1 . . . . A 8 ALA HB1 . 30843 1 39 . 1 . 1 8 8 ALA HB2 H 1 1.410 0 . 1 . . . . A 8 ALA HB2 . 30843 1 40 . 1 . 1 8 8 ALA HB3 H 1 1.410 0 . 1 . . . . A 8 ALA HB3 . 30843 1 41 . 1 . 1 9 9 ASP H H 1 8.896 0 . 1 . . . . A 9 ASP H . 30843 1 42 . 1 . 1 9 9 ASP HA H 1 4.263 0 . 1 . . . . A 9 ASP HA . 30843 1 43 . 1 . 1 9 9 ASP HB2 H 1 2.302 0 . 2 . . . . A 9 ASP HB2 . 30843 1 44 . 1 . 1 9 9 ASP HB3 H 1 2.508 0 . 2 . . . . A 9 ASP HB3 . 30843 1 45 . 1 . 1 10 10 GLU H H 1 8.924 0 . 1 . . . . A 10 GLU H . 30843 1 46 . 1 . 1 10 10 GLU HA H 1 3.834 0 . 1 . . . . A 10 GLU HA . 30843 1 47 . 1 . 1 10 10 GLU HB2 H 1 2.238 0 . 2 . . . . A 10 GLU HB2 . 30843 1 48 . 1 . 1 10 10 GLU HB3 H 1 2.238 0 . 2 . . . . A 10 GLU HB3 . 30843 1 49 . 1 . 1 10 10 GLU HG2 H 1 2.150 0 . 2 . . . . A 10 GLU HG2 . 30843 1 50 . 1 . 1 10 10 GLU HG3 H 1 2.085 0 . 2 . . . . A 10 GLU HG3 . 30843 1 51 . 1 . 1 11 11 SER H H 1 8.127 0 . 1 . . . . A 11 SER H . 30843 1 52 . 1 . 1 11 11 SER HA H 1 4.151 0 . 1 . . . . A 11 SER HA . 30843 1 53 . 1 . 1 11 11 SER HB2 H 1 3.811 0 . 2 . . . . A 11 SER HB2 . 30843 1 54 . 1 . 1 11 11 SER HB3 H 1 3.776 0 . 2 . . . . A 11 SER HB3 . 30843 1 55 . 1 . 1 12 12 SER H H 1 7.613 0 . 1 . . . . A 12 SER H . 30843 1 56 . 1 . 1 12 12 SER HA H 1 4.627 0 . 1 . . . . A 12 SER HA . 30843 1 57 . 1 . 1 12 12 SER HB2 H 1 3.324 0 . 2 . . . . A 12 SER HB2 . 30843 1 58 . 1 . 1 12 12 SER HB3 H 1 2.819 0 . 2 . . . . A 12 SER HB3 . 30843 1 59 . 1 . 1 13 13 TYR H H 1 7.324 0 . 1 . . . . A 13 TYR H . 30843 1 60 . 1 . 1 13 13 TYR HA H 1 5.519 0 . 1 . . . . A 13 TYR HA . 30843 1 61 . 1 . 1 13 13 TYR HB2 H 1 2.202 0 . 2 . . . . A 13 TYR HB2 . 30843 1 62 . 1 . 1 13 13 TYR HB3 H 1 2.801 0 . 2 . . . . A 13 TYR HB3 . 30843 1 63 . 1 . 1 13 13 TYR HD1 H 1 6.717 0 . 3 . . . . A 13 TYR HD1 . 30843 1 64 . 1 . 1 13 13 TYR HD2 H 1 6.717 0 . 3 . . . . A 13 TYR HD2 . 30843 1 65 . 1 . 1 13 13 TYR HE1 H 1 6.588 0 . 3 . . . . A 13 TYR HE1 . 30843 1 66 . 1 . 1 13 13 TYR HE2 H 1 6.588 0 . 3 . . . . A 13 TYR HE2 . 30843 1 67 . 1 . 1 14 14 ARG H H 1 8.488 0 . 1 . . . . A 14 ARG H . 30843 1 68 . 1 . 1 14 14 ARG HA H 1 4.979 0 . 1 . . . . A 14 ARG HA . 30843 1 69 . 1 . 1 14 14 ARG HB2 H 1 1.656 0 . 2 . . . . A 14 ARG HB2 . 30843 1 70 . 1 . 1 14 14 ARG HB3 H 1 1.856 0 . 2 . . . . A 14 ARG HB3 . 30843 1 71 . 1 . 1 14 14 ARG HG2 H 1 1.199 0 . 2 . . . . A 14 ARG HG2 . 30843 1 72 . 1 . 1 14 14 ARG HG3 H 1 1.439 0 . 2 . . . . A 14 ARG HG3 . 30843 1 73 . 1 . 1 14 14 ARG HD2 H 1 3.007 0 . 2 . . . . A 14 ARG HD2 . 30843 1 74 . 1 . 1 14 14 ARG HD3 H 1 3.065 0 . 2 . . . . A 14 ARG HD3 . 30843 1 75 . 1 . 1 14 14 ARG HE H 1 7.071 0 . 1 . . . . A 14 ARG HE . 30843 1 76 . 1 . 1 15 15 TRP H H 1 7.811 0 . 1 . . . . A 15 TRP H . 30843 1 77 . 1 . 1 15 15 TRP HA H 1 4.556 0 . 1 . . . . A 15 TRP HA . 30843 1 78 . 1 . 1 15 15 TRP HB2 H 1 2.872 0 . 2 . . . . A 15 TRP HB2 . 30843 1 79 . 1 . 1 15 15 TRP HB3 H 1 3.376 0 . 2 . . . . A 15 TRP HB3 . 30843 1 80 . 1 . 1 15 15 TRP HE1 H 1 9.918 0 . 4 . . . . A 15 TRP HE1 . 30843 1 81 . 1 . 1 15 15 TRP HE3 H 1 7.644 0 . 4 . . . . A 15 TRP HE3 . 30843 1 82 . 1 . 1 15 15 TRP HZ2 H 1 7.268 0 . 4 . . . . A 15 TRP HZ2 . 30843 1 83 . 1 . 1 15 15 TRP HZ3 H 1 6.863 0 . 4 . . . . A 15 TRP HZ3 . 30843 1 84 . 1 . 1 15 15 TRP HH2 H 1 6.992 0 . 4 . . . . A 15 TRP HH2 . 30843 1 stop_ save_