################################### # 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 20063 _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 TOCSY' . . . 20063 1 2 '2D DQF-COSY' . . . 20063 1 3 '2D 1H-1H NOESY' . . . 20063 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 SER HA H 1 4.15 . . . . . . . 1 SER HA . 20063 1 2 . 1 1 1 1 SER HB2 H 1 3.98 . . . . . . . 1 SER HB2 . 20063 1 3 . 1 1 1 1 SER HB3 H 1 3.99 . . . . . . . 1 SER HB3 . 20063 1 4 . 1 1 2 2 ASP H H 1 8.80 . . . . . . . 2 ASP H . 20063 1 5 . 1 1 2 2 ASP HA H 1 4.71 . . . . . . . 2 ASP HA . 20063 1 6 . 1 1 2 2 ASP HB2 H 1 2.68 . . . . . . . 2 ASP HB2 . 20063 1 7 . 1 1 2 2 ASP HB3 H 1 2.78 . . . . . . . 2 ASP HB3 . 20063 1 8 . 1 1 3 3 MET H H 1 8.58 . . . . . . . 3 MET H . 20063 1 9 . 1 1 3 3 MET HA H 1 4.53 . . . . . . . 3 MET HA . 20063 1 10 . 1 1 3 3 MET HB2 H 1 1.99 . . . . . . . 3 MET HB2 . 20063 1 11 . 1 1 3 3 MET HB3 H 1 2.11 . . . . . . . 3 MET HB3 . 20063 1 12 . 1 1 3 3 MET HE1 H 1 2.01 . . . . . . . 3 MET ME . 20063 1 13 . 1 1 3 3 MET HE2 H 1 2.01 . . . . . . . 3 MET ME . 20063 1 14 . 1 1 3 3 MET HE3 H 1 2.01 . . . . . . . 3 MET ME . 20063 1 15 . 1 1 3 3 MET HG2 H 1 2.53 . . . . . . . 3 MET HG2 . 20063 1 16 . 1 1 3 3 MET HG3 H 1 2.61 . . . . . . . 3 MET HG3 . 20063 1 17 . 1 1 4 4 THR H H 1 8.30 . . . . . . . 4 THR H . 20063 1 18 . 1 1 4 4 THR HA H 1 4.29 . . . . . . . 4 THR HA . 20063 1 19 . 1 1 4 4 THR HB H 1 4.23 . . . . . . . 4 THR HB . 20063 1 20 . 1 1 4 4 THR HG21 H 1 1.19 . . . . . . . 4 THR MG . 20063 1 21 . 1 1 4 4 THR HG22 H 1 1.19 . . . . . . . 4 THR MG . 20063 1 22 . 1 1 4 4 THR HG23 H 1 1.19 . . . . . . . 4 THR MG . 20063 1 23 . 1 1 5 5 THR H H 1 8.07 . . . . . . . 5 THR H . 20063 1 24 . 1 1 5 5 THR HA H 1 4.29 . . . . . . . 5 THR HA . 20063 1 25 . 1 1 5 5 THR HB H 1 4.23 . . . . . . . 5 THR HB . 20063 1 26 . 1 1 5 5 THR HG21 H 1 1.08 . . . . . . . 5 THR MG . 20063 1 27 . 1 1 5 5 THR HG22 H 1 1.08 . . . . . . . 5 THR MG . 20063 1 28 . 1 1 5 5 THR HG23 H 1 1.08 . . . . . . . 5 THR MG . 20063 1 29 . 1 1 6 6 VAL H H 1 7.98 . . . . . . . 6 VAL H . 20063 1 30 . 1 1 6 6 VAL HA H 1 4.04 . . . . . . . 6 VAL HA . 20063 1 31 . 1 1 6 6 VAL HB H 1 2.01 . . . . . . . 6 VAL HB . 20063 1 32 . 1 1 6 6 VAL HG11 H 1 0.84 . . . . . . . 6 VAL MG1 . 20063 1 33 . 1 1 6 6 VAL HG12 H 1 0.84 . . . . . . . 6 VAL MG1 . 20063 1 34 . 1 1 6 6 VAL HG13 H 1 0.84 . . . . . . . 6 VAL MG1 . 20063 1 35 . 1 1 6 6 VAL HG21 H 1 0.86 . . . . . . . 6 VAL MG2 . 20063 1 36 . 1 1 6 6 VAL HG22 H 1 0.86 . . . . . . . 6 VAL MG2 . 20063 1 37 . 1 1 6 6 VAL HG23 H 1 0.86 . . . . . . . 6 VAL MG2 . 20063 1 38 . 1 1 7 7 TRP H H 1 8.22 . . . . . . . 7 TRP H . 20063 1 39 . 1 1 7 7 TRP HA H 1 4.56 . . . . . . . 7 TRP HA . 20063 1 40 . 1 1 7 7 TRP HB2 H 1 3.25 . . . . . . . 7 TRP HB2 . 20063 1 41 . 1 1 7 7 TRP HB3 H 1 3.25 . . . . . . . 7 TRP HB3 . 20063 1 42 . 1 1 7 7 TRP HD1 H 1 7.23 . . . . . . . 7 TRP HD1 . 20063 1 43 . 1 1 7 7 TRP HE3 H 1 7.59 . . . . . . . 7 TRP HE3 . 20063 1 44 . 1 1 7 7 TRP HH2 H 1 7.21 . . . . . . . 7 TRP HH2 . 20063 1 45 . 1 1 7 7 TRP HZ2 H 1 7.41 . . . . . . . 7 TRP HZ2 . 20063 1 46 . 1 1 7 7 TRP HZ3 H 1 7.15 . . . . . . . 7 TRP HZ3 . 20063 1 47 . 1 1 8 8 GLY H H 1 8.21 . . . . . . . 8 GLY H . 20063 1 48 . 1 1 8 8 GLY HA2 H 1 3.76 . . . . . . . 8 GLY HA2 . 20063 1 49 . 1 1 8 8 GLY HA3 H 1 3.86 . . . . . . . 8 GLY HA3 . 20063 1 50 . 1 1 9 9 PHE H H 1 7.85 . . . . . . . 9 PHE H . 20063 1 51 . 1 1 9 9 PHE HA H 1 4.54 . . . . . . . 9 PHE HA . 20063 1 52 . 1 1 9 9 PHE HB2 H 1 3.05 . . . . . . . 9 PHE HB2 . 20063 1 53 . 1 1 9 9 PHE HB3 H 1 3.12 . . . . . . . 9 PHE HB3 . 20063 1 54 . 1 1 9 9 PHE HD1 H 1 7.22 . . . . . . . 9 PHE HD1 . 20063 1 55 . 1 1 9 9 PHE HD2 H 1 7.22 . . . . . . . 9 PHE HD2 . 20063 1 56 . 1 1 9 9 PHE HE1 H 1 7.33 . . . . . . . 9 PHE HE1 . 20063 1 57 . 1 1 9 9 PHE HE2 H 1 7.33 . . . . . . . 9 PHE HE2 . 20063 1 58 . 1 1 9 9 PHE HZ H 1 7.25 . . . . . . . 9 PHE HZ . 20063 1 59 . 1 1 10 10 LEU H H 1 7.94 . . . . . . . 10 LEU H . 20063 1 60 . 1 1 10 10 LEU HA H 1 4.19 . . . . . . . 10 LEU HA . 20063 1 61 . 1 1 10 10 LEU HB2 H 1 1.33 . . . . . . . 10 LEU HB2 . 20063 1 62 . 1 1 10 10 LEU HB3 H 1 1.52 . . . . . . . 10 LEU HB3 . 20063 1 63 . 1 1 10 10 LEU HD11 H 1 0.82 . . . . . . . 10 LEU MD1 . 20063 1 64 . 1 1 10 10 LEU HD12 H 1 0.82 . . . . . . . 10 LEU MD1 . 20063 1 65 . 1 1 10 10 LEU HD13 H 1 0.82 . . . . . . . 10 LEU MD1 . 20063 1 66 . 1 1 10 10 LEU HD21 H 1 0.88 . . . . . . . 10 LEU MD2 . 20063 1 67 . 1 1 10 10 LEU HD22 H 1 0.88 . . . . . . . 10 LEU MD2 . 20063 1 68 . 1 1 10 10 LEU HD23 H 1 0.88 . . . . . . . 10 LEU MD2 . 20063 1 69 . 1 1 10 10 LEU HG H 1 1.48 . . . . . . . 10 LEU HG . 20063 1 70 . 1 1 11 11 HIS H H 1 8.19 . . . . . . . 11 HIS H . 20063 1 71 . 1 1 11 11 HIS HA H 1 4.89 . . . . . . . 11 HIS HA . 20063 1 72 . 1 1 11 11 HIS HB2 H 1 2.89 . . . . . . . 11 HIS HB2 . 20063 1 73 . 1 1 11 11 HIS HB3 H 1 3.11 . . . . . . . 11 HIS HB3 . 20063 1 74 . 1 1 11 11 HIS HD1 H 1 8.42 . . . . . . . 11 HIS HD1 . 20063 1 75 . 1 1 11 11 HIS HD2 H 1 7.03 . . . . . . . 11 HIS HD2 . 20063 1 76 . 1 1 12 12 LPD HA H 1 4.39 . . . . . . . 12 PRO HA . 20063 1 77 . 1 1 12 12 LPD HB2 H 1 1.95 . . . . . . . 12 PRO HB2 . 20063 1 78 . 1 1 12 12 LPD HB3 H 1 2.27 . . . . . . . 12 PRO HB3 . 20063 1 79 . 1 1 12 12 LPD HD2 H 1 3.52 . . . . . . . 12 PRO HD2 . 20063 1 80 . 1 1 12 12 LPD HD3 H 1 3.57 . . . . . . . 12 PRO HD3 . 20063 1 81 . 1 1 12 12 LPD HG2 H 1 1.97 . . . . . . . 12 PRO HG2 . 20063 1 82 . 1 1 12 12 LPD HG3 H 1 1.98 . . . . . . . 12 PRO HG3 . 20063 1 stop_ save_