################################### # 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 30507 _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 1H-1H TOCSY' . . . 30507 1 2 '2D DQF-COSY' . . . 30507 1 3 '2D 1H-1H NOESY' . . . 30507 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 PHE HA H 1 4.23 0.008 . 1 . . . . X 1 PHE HA . 30507 1 2 . 1 1 1 1 PHE HB2 H 1 3.10 0.000 . 2 . . . . X 1 PHE HB2 . 30507 1 3 . 1 1 1 1 PHE HB3 H 1 3.18 0.000 . 2 . . . . X 1 PHE HB3 . 30507 1 4 . 1 1 2 2 GLY H H 1 8.47 0.029 . 1 . . . . X 2 GLY H . 30507 1 5 . 1 1 2 2 GLY HA2 H 1 3.85 0.029 . 2 . . . . X 2 GLY HA2 . 30507 1 6 . 1 1 2 2 GLY HA3 H 1 3.88 0.015 . 2 . . . . X 2 GLY HA3 . 30507 1 7 . 1 1 3 3 VAL H H 1 8.09 0.017 . 1 . . . . X 3 VAL H . 30507 1 8 . 1 1 3 3 VAL HA H 1 4.04 0.005 . 1 . . . . X 3 VAL HA . 30507 1 9 . 1 1 3 3 VAL HB H 1 1.93 0.020 . 1 . . . . X 3 VAL HB . 30507 1 10 . 1 1 3 3 VAL HG11 H 1 0.81 0.005 . 2 . . . . X 3 VAL HG11 . 30507 1 11 . 1 1 3 3 VAL HG12 H 1 0.81 0.005 . 2 . . . . X 3 VAL HG12 . 30507 1 12 . 1 1 3 3 VAL HG13 H 1 0.81 0.005 . 2 . . . . X 3 VAL HG13 . 30507 1 13 . 1 1 3 3 VAL HG21 H 1 0.81 0.005 . 2 . . . . X 3 VAL HG21 . 30507 1 14 . 1 1 3 3 VAL HG22 H 1 0.81 0.005 . 2 . . . . X 3 VAL HG22 . 30507 1 15 . 1 1 3 3 VAL HG23 H 1 0.81 0.005 . 2 . . . . X 3 VAL HG23 . 30507 1 16 . 1 1 4 4 ARG H H 1 8.43 0.002 . 1 . . . . X 4 ARG H . 30507 1 17 . 1 1 4 4 ARG HA H 1 4.31 0.006 . 1 . . . . X 4 ARG HA . 30507 1 18 . 1 1 4 4 ARG HB2 H 1 1.63 0.004 . 2 . . . . X 4 ARG HB2 . 30507 1 19 . 1 1 4 4 ARG HB3 H 1 1.71 0.004 . 2 . . . . X 4 ARG HB3 . 30507 1 20 . 1 1 4 4 ARG HG2 H 1 1.48 0.001 . 2 . . . . X 4 ARG HG2 . 30507 1 21 . 1 1 4 4 ARG HG3 H 1 1.53 0.002 . 2 . . . . X 4 ARG HG3 . 30507 1 22 . 1 1 4 4 ARG HD2 H 1 3.07 0.005 . 2 . . . . X 4 ARG HD2 . 30507 1 23 . 1 1 4 4 ARG HD3 H 1 3.07 0.005 . 2 . . . . X 4 ARG HD3 . 30507 1 24 . 1 1 4 4 ARG HE H 1 7.06 0.011 . 1 . . . . X 4 ARG HE . 30507 1 25 . 1 1 5 5 VAL H H 1 8.20 0.017 . 1 . . . . X 5 VAL H . 30507 1 26 . 1 1 5 5 VAL HA H 1 4.03 0.005 . 1 . . . . X 5 VAL HA . 30507 1 27 . 1 1 5 5 VAL HB H 1 1.97 0.022 . 1 . . . . X 5 VAL HB . 30507 1 28 . 1 1 5 5 VAL HG11 H 1 0.85 0.002 . 2 . . . . X 5 VAL HG11 . 30507 1 29 . 1 1 5 5 VAL HG12 H 1 0.85 0.002 . 2 . . . . X 5 VAL HG12 . 30507 1 30 . 1 1 5 5 VAL HG13 H 1 0.85 0.002 . 2 . . . . X 5 VAL HG13 . 30507 1 31 . 1 1 5 5 VAL HG21 H 1 0.85 0.002 . 2 . . . . X 5 VAL HG21 . 30507 1 32 . 1 1 5 5 VAL HG22 H 1 0.85 0.002 . 2 . . . . X 5 VAL HG22 . 30507 1 33 . 1 1 5 5 VAL HG23 H 1 0.85 0.002 . 2 . . . . X 5 VAL HG23 . 30507 1 34 . 1 1 6 6 GLY H H 1 8.46 0.018 . 1 . . . . X 6 GLY H . 30507 1 35 . 1 1 6 6 GLY HA2 H 1 3.87 0.020 . 2 . . . . X 6 GLY HA2 . 30507 1 36 . 1 1 6 6 GLY HA3 H 1 3.87 0.020 . 2 . . . . X 6 GLY HA3 . 30507 1 37 . 1 1 7 7 THR H H 1 7.94 0.014 . 1 . . . . X 7 THR H . 30507 1 38 . 1 1 7 7 THR HA H 1 4.30 0.005 . 1 . . . . X 7 THR HA . 30507 1 39 . 1 1 7 7 THR HB H 1 4.09 0.006 . 1 . . . . X 7 THR HB . 30507 1 40 . 1 1 7 7 THR HG21 H 1 1.11 0.018 . 1 . . . . X 7 THR HG21 . 30507 1 41 . 1 1 7 7 THR HG22 H 1 1.11 0.018 . 1 . . . . X 7 THR HG22 . 30507 1 42 . 1 1 7 7 THR HG23 H 1 1.11 0.018 . 1 . . . . X 7 THR HG23 . 30507 1 43 . 1 1 8 8 CYS H H 1 8.56 0.016 . 1 . . . . X 8 CYS H . 30507 1 44 . 1 1 8 8 CYS HA H 1 4.98 0.005 . 1 . . . . X 8 CYS HA . 30507 1 45 . 1 1 8 8 CYS HB2 H 1 2.53 0.018 . 2 . . . . X 8 CYS HB2 . 30507 1 46 . 1 1 8 8 CYS HB3 H 1 2.80 0.006 . 2 . . . . X 8 CYS HB3 . 30507 1 47 . 1 1 9 9 PRO HA H 1 4.39 0.005 . 1 . . . . X 9 PRO HA . 30507 1 48 . 1 1 9 9 PRO HB2 H 1 2.15 0.006 . 2 . . . . X 9 PRO HB2 . 30507 1 49 . 1 1 9 9 PRO HB3 H 1 2.80 0.005 . 2 . . . . X 9 PRO HB3 . 30507 1 50 . 1 1 9 9 PRO HG2 H 1 1.31 0.001 . 2 . . . . X 9 PRO HG2 . 30507 1 51 . 1 1 9 9 PRO HG3 H 1 1.59 0.005 . 2 . . . . X 9 PRO HG3 . 30507 1 52 . 1 1 9 9 PRO HD2 H 1 3.65 0.005 . 2 . . . . X 9 PRO HD2 . 30507 1 53 . 1 1 9 9 PRO HD3 H 1 3.65 0.005 . 2 . . . . X 9 PRO HD3 . 30507 1 54 . 1 1 10 10 SER H H 1 8.36 0.020 . 1 . . . . X 10 SER H . 30507 1 55 . 1 1 10 10 SER HA H 1 4.21 0.021 . 1 . . . . X 10 SER HA . 30507 1 56 . 1 1 10 10 SER HB2 H 1 3.81 0.020 . 2 . . . . X 10 SER HB2 . 30507 1 57 . 1 1 10 10 SER HB3 H 1 3.81 0.020 . 2 . . . . X 10 SER HB3 . 30507 1 58 . 1 1 11 11 GLY H H 1 8.88 0.021 . 1 . . . . X 11 GLY H . 30507 1 59 . 1 1 11 11 GLY HA2 H 1 4.20 0.022 . 2 . . . . X 11 GLY HA2 . 30507 1 60 . 1 1 11 11 GLY HA3 H 1 3.59 0.018 . 2 . . . . X 11 GLY HA3 . 30507 1 61 . 1 1 12 12 TYR H H 1 8.14 0.015 . 1 . . . . X 12 TYR H . 30507 1 62 . 1 1 12 12 TYR HA H 1 5.09 0.008 . 1 . . . . X 12 TYR HA . 30507 1 63 . 1 1 12 12 TYR HB2 H 1 2.42 0.003 . 2 . . . . X 12 TYR HB2 . 30507 1 64 . 1 1 12 12 TYR HB3 H 1 3.21 0.017 . 2 . . . . X 12 TYR HB3 . 30507 1 65 . 1 1 12 12 TYR HD1 H 1 6.70 0.004 . 3 . . . . X 12 TYR HD1 . 30507 1 66 . 1 1 12 12 TYR HD2 H 1 6.70 0.004 . 3 . . . . X 12 TYR HD2 . 30507 1 67 . 1 1 12 12 TYR HE1 H 1 6.65 0.005 . 3 . . . . X 12 TYR HE1 . 30507 1 68 . 1 1 12 12 TYR HE2 H 1 6.65 0.005 . 3 . . . . X 12 TYR HE2 . 30507 1 69 . 1 1 13 13 VAL H H 1 9.61 0.014 . 1 . . . . X 13 VAL H . 30507 1 70 . 1 1 13 13 VAL HA H 1 4.49 0.007 . 1 . . . . X 13 VAL HA . 30507 1 71 . 1 1 13 13 VAL HB H 1 1.98 0.004 . 1 . . . . X 13 VAL HB . 30507 1 72 . 1 1 13 13 VAL HG11 H 1 0.86 0.015 . 2 . . . . X 13 VAL HG11 . 30507 1 73 . 1 1 13 13 VAL HG12 H 1 0.86 0.015 . 2 . . . . X 13 VAL HG12 . 30507 1 74 . 1 1 13 13 VAL HG13 H 1 0.86 0.015 . 2 . . . . X 13 VAL HG13 . 30507 1 75 . 1 1 13 13 VAL HG21 H 1 0.86 0.015 . 2 . . . . X 13 VAL HG21 . 30507 1 76 . 1 1 13 13 VAL HG22 H 1 0.86 0.015 . 2 . . . . X 13 VAL HG22 . 30507 1 77 . 1 1 13 13 VAL HG23 H 1 0.86 0.015 . 2 . . . . X 13 VAL HG23 . 30507 1 78 . 1 1 14 14 ARG H H 1 8.59 0.021 . 1 . . . . X 14 ARG H . 30507 1 79 . 1 1 14 14 ARG HA H 1 4.84 0.003 . 1 . . . . X 14 ARG HA . 30507 1 80 . 1 1 14 14 ARG HB2 H 1 1.68 0.020 . 2 . . . . X 14 ARG HB2 . 30507 1 81 . 1 1 14 14 ARG HB3 H 1 1.83 0.015 . 2 . . . . X 14 ARG HB3 . 30507 1 82 . 1 1 14 14 ARG HG2 H 1 1.40 0.003 . 2 . . . . X 14 ARG HG2 . 30507 1 83 . 1 1 14 14 ARG HG3 H 1 1.52 0.006 . 2 . . . . X 14 ARG HG3 . 30507 1 84 . 1 1 14 14 ARG HD2 H 1 3.01 0.017 . 2 . . . . X 14 ARG HD2 . 30507 1 85 . 1 1 14 14 ARG HD3 H 1 3.01 0.017 . 2 . . . . X 14 ARG HD3 . 30507 1 86 . 1 1 14 14 ARG HE H 1 7.04 0.020 . 1 . . . . X 14 ARG HE . 30507 1 87 . 1 1 15 15 ARG H H 1 8.90 0.013 . 1 . . . . X 15 ARG H . 30507 1 88 . 1 1 15 15 ARG HA H 1 4.57 0.006 . 1 . . . . X 15 ARG HA . 30507 1 89 . 1 1 15 15 ARG HB2 H 1 1.78 0.019 . 2 . . . . X 15 ARG HB2 . 30507 1 90 . 1 1 15 15 ARG HB3 H 1 1.78 0.019 . 2 . . . . X 15 ARG HB3 . 30507 1 91 . 1 1 15 15 ARG HG2 H 1 1.59 0.005 . 2 . . . . X 15 ARG HG2 . 30507 1 92 . 1 1 15 15 ARG HG3 H 1 1.59 0.005 . 2 . . . . X 15 ARG HG3 . 30507 1 93 . 1 1 15 15 ARG HD2 H 1 2.79 0.004 . 2 . . . . X 15 ARG HD2 . 30507 1 94 . 1 1 15 15 ARG HD3 H 1 3.00 0.004 . 2 . . . . X 15 ARG HD3 . 30507 1 95 . 1 1 15 15 ARG HE H 1 6.84 0.001 . 1 . . . . X 15 ARG HE . 30507 1 96 . 1 1 16 16 GLY H H 1 9.00 0.023 . 1 . . . . X 16 GLY H . 30507 1 97 . 1 1 16 16 GLY HA2 H 1 3.63 0.020 . 2 . . . . X 16 GLY HA2 . 30507 1 98 . 1 1 16 16 GLY HA3 H 1 4.15 0.023 . 2 . . . . X 16 GLY HA3 . 30507 1 99 . 1 1 17 17 THR H H 1 8.42 0.019 . 1 . . . . X 17 THR H . 30507 1 100 . 1 1 17 17 THR HA H 1 4.13 0.016 . 1 . . . . X 17 THR HA . 30507 1 101 . 1 1 17 17 THR HB H 1 4.05 0.024 . 1 . . . . X 17 THR HB . 30507 1 102 . 1 1 17 17 THR HG21 H 1 0.86 0.001 . 1 . . . . X 17 THR HG21 . 30507 1 103 . 1 1 17 17 THR HG22 H 1 0.86 0.001 . 1 . . . . X 17 THR HG22 . 30507 1 104 . 1 1 17 17 THR HG23 H 1 0.86 0.001 . 1 . . . . X 17 THR HG23 . 30507 1 105 . 1 1 18 18 PHE H H 1 7.74 0.015 . 1 . . . . X 18 PHE H . 30507 1 106 . 1 1 18 18 PHE HA H 1 4.79 0.006 . 1 . . . . X 18 PHE HA . 30507 1 107 . 1 1 18 18 PHE HB2 H 1 2.74 0.003 . 2 . . . . X 18 PHE HB2 . 30507 1 108 . 1 1 18 18 PHE HB3 H 1 2.84 0.014 . 2 . . . . X 18 PHE HB3 . 30507 1 109 . 1 1 18 18 PHE HD1 H 1 7.18 0.013 . 3 . . . . X 18 PHE HD1 . 30507 1 110 . 1 1 18 18 PHE HD2 H 1 7.18 0.013 . 3 . . . . X 18 PHE HD2 . 30507 1 111 . 1 1 18 18 PHE HE1 H 1 7.38 0.005 . 3 . . . . X 18 PHE HE1 . 30507 1 112 . 1 1 18 18 PHE HE2 H 1 7.38 0.005 . 3 . . . . X 18 PHE HE2 . 30507 1 113 . 1 1 18 18 PHE HZ H 1 7.24 0.004 . 1 . . . . X 18 PHE HZ . 30507 1 114 . 1 1 19 19 CYS H H 1 8.38 0.003 . 1 . . . . X 19 CYS H . 30507 1 115 . 1 1 19 19 CYS HA H 1 5.32 0.006 . 1 . . . . X 19 CYS HA . 30507 1 116 . 1 1 19 19 CYS HB2 H 1 2.60 0.004 . 2 . . . . X 19 CYS HB2 . 30507 1 117 . 1 1 19 19 CYS HB3 H 1 2.73 0.005 . 2 . . . . X 19 CYS HB3 . 30507 1 118 . 1 1 20 20 PHE H H 1 9.55 0.005 . 1 . . . . X 20 PHE H . 30507 1 119 . 1 1 20 20 PHE HA H 1 5.07 0.008 . 1 . . . . X 20 PHE HA . 30507 1 120 . 1 1 20 20 PHE HB2 H 1 2.64 0.006 . 2 . . . . X 20 PHE HB2 . 30507 1 121 . 1 1 20 20 PHE HB3 H 1 3.14 0.009 . 2 . . . . X 20 PHE HB3 . 30507 1 122 . 1 1 20 20 PHE HD1 H 1 7.18 0.013 . 3 . . . . X 20 PHE HD1 . 30507 1 123 . 1 1 20 20 PHE HD2 H 1 7.18 0.013 . 3 . . . . X 20 PHE HD2 . 30507 1 124 . 1 1 20 20 PHE HE1 H 1 7.38 0.005 . 3 . . . . X 20 PHE HE1 . 30507 1 125 . 1 1 20 20 PHE HE2 H 1 7.38 0.005 . 3 . . . . X 20 PHE HE2 . 30507 1 126 . 1 1 20 20 PHE HZ H 1 7.24 0.004 . 1 . . . . X 20 PHE HZ . 30507 1 127 . 1 1 21 21 PRO HA H 1 3.57 0.004 . 1 . . . . X 21 PRO HA . 30507 1 128 . 1 1 21 21 PRO HB2 H 1 2.03 0.006 . 2 . . . . X 21 PRO HB2 . 30507 1 129 . 1 1 21 21 PRO HB3 H 1 1.79 0.008 . 2 . . . . X 21 PRO HB3 . 30507 1 130 . 1 1 21 21 PRO HG2 H 1 1.69 0.003 . 2 . . . . X 21 PRO HG2 . 30507 1 131 . 1 1 21 21 PRO HG3 H 1 1.69 0.006 . 2 . . . . X 21 PRO HG3 . 30507 1 132 . 1 1 21 21 PRO HD2 H 1 3.83 0.006 . 2 . . . . X 21 PRO HD2 . 30507 1 133 . 1 1 21 21 PRO HD3 H 1 3.66 0.006 . 2 . . . . X 21 PRO HD3 . 30507 1 134 . 1 1 22 22 ASP H H 1 7.63 0.019 . 1 . . . . X 22 ASP H . 30507 1 135 . 1 1 22 22 ASP HA H 1 4.33 0.007 . 1 . . . . X 22 ASP HA . 30507 1 136 . 1 1 22 22 ASP HB2 H 1 2.80 0.014 . 2 . . . . X 22 ASP HB2 . 30507 1 137 . 1 1 22 22 ASP HB3 H 1 2.97 0.018 . 2 . . . . X 22 ASP HB3 . 30507 1 138 . 1 1 23 23 ASP H H 1 8.01 0.013 . 1 . . . . X 23 ASP H . 30507 1 139 . 1 1 23 23 ASP HA H 1 4.58 0.006 . 1 . . . . X 23 ASP HA . 30507 1 140 . 1 1 23 23 ASP HB2 H 1 2.60 0.016 . 2 . . . . X 23 ASP HB2 . 30507 1 141 . 1 1 23 23 ASP HB3 H 1 2.72 0.003 . 2 . . . . X 23 ASP HB3 . 30507 1 142 . 1 1 24 24 ASP H H 1 8.26 0.015 . 1 . . . . X 24 ASP H . 30507 1 143 . 1 1 24 24 ASP HA H 1 4.38 0.007 . 1 . . . . X 24 ASP HA . 30507 1 144 . 1 1 24 24 ASP HB2 H 1 2.58 0.020 . 2 . . . . X 24 ASP HB2 . 30507 1 145 . 1 1 24 24 ASP HB3 H 1 2.58 0.020 . 2 . . . . X 24 ASP HB3 . 30507 1 146 . 1 1 25 25 TYR H H 1 8.17 0.019 . 1 . . . . X 25 TYR H . 30507 1 147 . 1 1 25 25 TYR HA H 1 4.52 0.007 . 1 . . . . X 25 TYR HA . 30507 1 148 . 1 1 25 25 TYR HB2 H 1 2.70 0.023 . 2 . . . . X 25 TYR HB2 . 30507 1 149 . 1 1 25 25 TYR HB3 H 1 2.70 0.023 . 2 . . . . X 25 TYR HB3 . 30507 1 stop_ save_