################################### # 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 31037 _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' . . . 31037 1 2 '2D 1H-1H NOESY' . . . 31037 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 6.364 0 . 1 . . . . A 1 GLY H1 . 31037 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.141 0 . 2 . . . . A 1 GLY HA2 . 31037 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.222 0 . 2 . . . . A 1 GLY HA3 . 31037 1 4 . 1 . 1 2 2 HIS H H 1 9.243 0 . 1 . . . . A 2 HIS H . 31037 1 5 . 1 . 1 2 2 HIS HA H 1 4.932 0 . 1 . . . . A 2 HIS HA . 31037 1 6 . 1 . 1 2 2 HIS HB2 H 1 3.148 0 . 2 . . . . A 2 HIS HB2 . 31037 1 7 . 1 . 1 2 2 HIS HB3 H 1 2.960 0 . 2 . . . . A 2 HIS HB3 . 31037 1 8 . 1 . 1 2 2 HIS HD2 H 1 7.203 0 . 1 . . . . A 2 HIS HD2 . 31037 1 9 . 1 . 1 2 2 HIS HE1 H 1 8.421 0 . 1 . . . . A 2 HIS HE1 . 31037 1 10 . 1 . 1 3 3 SER H H 1 9.094 0 . 1 . . . . A 3 SER H . 31037 1 11 . 1 . 1 3 3 SER HA H 1 4.134 0 . 1 . . . . A 3 SER HA . 31037 1 12 . 1 . 1 3 3 SER HB2 H 1 3.697 0 . 2 . . . . A 3 SER HB2 . 31037 1 13 . 1 . 1 3 3 SER HB3 H 1 3.697 0 . 2 . . . . A 3 SER HB3 . 31037 1 14 . 1 . 1 4 4 VAL H H 1 7.542 0 . 1 . . . . A 4 VAL H . 31037 1 15 . 1 . 1 4 4 VAL HA H 1 3.823 0 . 1 . . . . A 4 VAL HA . 31037 1 16 . 1 . 1 4 4 VAL HB H 1 1.576 0 . 1 . . . . A 4 VAL HB . 31037 1 17 . 1 . 1 4 4 VAL HG11 H 1 0.520 0 . 2 . . . . A 4 VAL HG11 . 31037 1 18 . 1 . 1 4 4 VAL HG12 H 1 0.520 0 . 2 . . . . A 4 VAL HG12 . 31037 1 19 . 1 . 1 4 4 VAL HG13 H 1 0.520 0 . 2 . . . . A 4 VAL HG13 . 31037 1 20 . 1 . 1 4 4 VAL HG21 H 1 0.449 0 . 2 . . . . A 4 VAL HG21 . 31037 1 21 . 1 . 1 4 4 VAL HG22 H 1 0.449 0 . 2 . . . . A 4 VAL HG22 . 31037 1 22 . 1 . 1 4 4 VAL HG23 H 1 0.449 0 . 2 . . . . A 4 VAL HG23 . 31037 1 23 . 1 . 1 5 5 ASP H H 1 7.175 0 . 1 . . . . A 5 ASP H . 31037 1 24 . 1 . 1 5 5 ASP HA H 1 4.191 0 . 1 . . . . A 5 ASP HA . 31037 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.444 0 . 2 . . . . A 5 ASP HB2 . 31037 1 26 . 1 . 1 5 5 ASP HB3 H 1 2.139 0 . 2 . . . . A 5 ASP HB3 . 31037 1 27 . 1 . 1 6 6 ARG H H 1 7.612 0 . 1 . . . . A 6 ARG H . 31037 1 28 . 1 . 1 6 6 ARG HA H 1 3.758 0 . 1 . . . . A 6 ARG HA . 31037 1 29 . 1 . 1 6 6 ARG HB2 H 1 1.342 0 . 2 . . . . A 6 ARG HB2 . 31037 1 30 . 1 . 1 6 6 ARG HB3 H 1 1.231 0 . 2 . . . . A 6 ARG HB3 . 31037 1 31 . 1 . 1 6 6 ARG HG2 H 1 1.529 0 . 2 . . . . A 6 ARG HG2 . 31037 1 32 . 1 . 1 6 6 ARG HG3 H 1 1.529 0 . 2 . . . . A 6 ARG HG3 . 31037 1 33 . 1 . 1 6 6 ARG HD2 H 1 2.913 0 . 2 . . . . A 6 ARG HD2 . 31037 1 34 . 1 . 1 6 6 ARG HD3 H 1 2.834 0 . 2 . . . . A 6 ARG HD3 . 31037 1 35 . 1 . 1 6 6 ARG HE H 1 6.992 0 . 1 . . . . A 6 ARG HE . 31037 1 36 . 1 . 1 7 7 ILE H H 1 8.578 0 . 1 . . . . A 7 ILE H . 31037 1 37 . 1 . 1 7 7 ILE HA H 1 4.417 0 . 1 . . . . A 7 ILE HA . 31037 1 38 . 1 . 1 7 7 ILE HB H 1 1.023 0 . 1 . . . . A 7 ILE HB . 31037 1 39 . 1 . 1 7 7 ILE HG12 H 1 0.966 0 . 2 . . . . A 7 ILE HG12 . 31037 1 40 . 1 . 1 7 7 ILE HG13 H 1 0.875 0 . 2 . . . . A 7 ILE HG13 . 31037 1 41 . 1 . 1 7 7 ILE HG21 H 1 0.646 0 . 1 . . . . A 7 ILE HG21 . 31037 1 42 . 1 . 1 7 7 ILE HG22 H 1 0.646 0 . 1 . . . . A 7 ILE HG22 . 31037 1 43 . 1 . 1 7 7 ILE HG23 H 1 0.646 0 . 1 . . . . A 7 ILE HG23 . 31037 1 44 . 1 . 1 7 7 ILE HD11 H 1 0.872 0 . 1 . . . . A 7 ILE HD11 . 31037 1 45 . 1 . 1 7 7 ILE HD12 H 1 0.872 0 . 1 . . . . A 7 ILE HD12 . 31037 1 46 . 1 . 1 7 7 ILE HD13 H 1 0.872 0 . 1 . . . . A 7 ILE HD13 . 31037 1 47 . 1 . 1 8 8 PRO HA H 1 3.835 0 . 1 . . . . A 8 PRO HA . 31037 1 48 . 1 . 1 8 8 PRO HB2 H 1 1.847 0 . 2 . . . . A 8 PRO HB2 . 31037 1 49 . 1 . 1 8 8 PRO HB3 H 1 1.718 0 . 2 . . . . A 8 PRO HB3 . 31037 1 50 . 1 . 1 8 8 PRO HG3 H 1 1.296 0 . 2 . . . . A 8 PRO HG3 . 31037 1 51 . 1 . 1 8 8 PRO HD2 H 1 3.477 0 . 2 . . . . A 8 PRO HD2 . 31037 1 52 . 1 . 1 8 8 PRO HD3 H 1 3.477 0 . 2 . . . . A 8 PRO HD3 . 31037 1 53 . 1 . 1 9 9 GLU H H 1 8.189 0 . 1 . . . . A 9 GLU H . 31037 1 54 . 1 . 1 9 9 GLU HA H 1 3.688 0 . 1 . . . . A 9 GLU HA . 31037 1 55 . 1 . 1 9 9 GLU HB2 H 1 1.130 0 . 2 . . . . A 9 GLU HB2 . 31037 1 56 . 1 . 1 9 9 GLU HB3 H 1 1.130 0 . 2 . . . . A 9 GLU HB3 . 31037 1 57 . 1 . 1 9 9 GLU HG2 H 1 1.482 0 . 2 . . . . A 9 GLU HG2 . 31037 1 58 . 1 . 1 9 9 GLU HG3 H 1 1.482 0 . 2 . . . . A 9 GLU HG3 . 31037 1 59 . 1 . 1 10 10 TYR H H 1 7.631 0 . 1 . . . . A 10 TYR H . 31037 1 60 . 1 . 1 10 10 TYR HA H 1 4.217 0 . 1 . . . . A 10 TYR HA . 31037 1 61 . 1 . 1 10 10 TYR HB2 H 1 2.570 0 . 2 . . . . A 10 TYR HB2 . 31037 1 62 . 1 . 1 10 10 TYR HB3 H 1 2.513 0 . 2 . . . . A 10 TYR HB3 . 31037 1 63 . 1 . 1 10 10 TYR HD1 H 1 6.678 0 . 3 . . . . A 10 TYR HD1 . 31037 1 64 . 1 . 1 10 10 TYR HD2 H 1 6.678 0 . 3 . . . . A 10 TYR HD2 . 31037 1 65 . 1 . 1 10 10 TYR HE1 H 1 6.387 0 . 3 . . . . A 10 TYR HE1 . 31037 1 66 . 1 . 1 10 10 TYR HE2 H 1 6.387 0 . 3 . . . . A 10 TYR HE2 . 31037 1 67 . 1 . 1 11 11 PHE H H 1 7.996 0 . 1 . . . . A 11 PHE H . 31037 1 68 . 1 . 1 11 11 PHE HA H 1 4.250 0 . 1 . . . . A 11 PHE HA . 31037 1 69 . 1 . 1 11 11 PHE HB2 H 1 2.726 0 . 2 . . . . A 11 PHE HB2 . 31037 1 70 . 1 . 1 11 11 PHE HB3 H 1 2.516 0 . 2 . . . . A 11 PHE HB3 . 31037 1 71 . 1 . 1 11 11 PHE HD1 H 1 6.504 0 . 3 . . . . A 11 PHE HD1 . 31037 1 72 . 1 . 1 11 11 PHE HD2 H 1 6.504 0 . 3 . . . . A 11 PHE HD2 . 31037 1 73 . 1 . 1 11 11 PHE HE1 H 1 6.945 0 . 3 . . . . A 11 PHE HE1 . 31037 1 74 . 1 . 1 11 11 PHE HE2 H 1 6.945 0 . 3 . . . . A 11 PHE HE2 . 31037 1 75 . 1 . 1 12 12 GLY H H 1 6.945 0 . 1 . . . . A 12 GLY H . 31037 1 76 . 1 . 1 12 12 GLY HA2 H 1 3.606 0 . 2 . . . . A 12 GLY HA2 . 31037 1 77 . 1 . 1 12 12 GLY HA3 H 1 3.606 0 . 2 . . . . A 12 GLY HA3 . 31037 1 78 . 1 . 1 13 13 PRO HA H 1 4.373 0 . 1 . . . . A 13 PRO HA . 31037 1 79 . 1 . 1 13 13 PRO HB2 H 1 2.050 0 . 2 . . . . A 13 PRO HB2 . 31037 1 80 . 1 . 1 13 13 PRO HB3 H 1 1.717 0 . 2 . . . . A 13 PRO HB3 . 31037 1 81 . 1 . 1 13 13 PRO HG3 H 1 1.599 0 . 2 . . . . A 13 PRO HG3 . 31037 1 82 . 1 . 1 13 13 PRO HD2 H 1 3.265 0 . 2 . . . . A 13 PRO HD2 . 31037 1 83 . 1 . 1 13 13 PRO HD3 H 1 3.265 0 . 2 . . . . A 13 PRO HD3 . 31037 1 84 . 1 . 1 14 14 PRO HA H 1 4.171 0 . 1 . . . . A 14 PRO HA . 31037 1 85 . 1 . 1 14 14 PRO HB2 H 1 2.001 0 . 2 . . . . A 14 PRO HB2 . 31037 1 86 . 1 . 1 14 14 PRO HB3 H 1 1.717 0 . 2 . . . . A 14 PRO HB3 . 31037 1 87 . 1 . 1 14 14 PRO HG3 H 1 1.552 0 . 2 . . . . A 14 PRO HG3 . 31037 1 88 . 1 . 1 14 14 PRO HD2 H 1 3.312 0 . 2 . . . . A 14 PRO HD2 . 31037 1 89 . 1 . 1 14 14 PRO HD3 H 1 3.312 0 . 2 . . . . A 14 PRO HD3 . 31037 1 90 . 1 . 1 15 15 GLY H H 1 8.267 0 . 1 . . . . A 15 GLY H . 31037 1 91 . 1 . 1 15 15 GLY HA2 H 1 3.664 0 . 2 . . . . A 15 GLY HA2 . 31037 1 92 . 1 . 1 15 15 GLY HA3 H 1 3.477 0 . 2 . . . . A 15 GLY HA3 . 31037 1 93 . 1 . 1 16 16 LEU H H 1 8.018 0 . 1 . . . . A 16 LEU H . 31037 1 94 . 1 . 1 16 16 LEU HA H 1 4.293 0 . 1 . . . . A 16 LEU HA . 31037 1 95 . 1 . 1 16 16 LEU HB2 H 1 1.215 0 . 2 . . . . A 16 LEU HB2 . 31037 1 96 . 1 . 1 16 16 LEU HB3 H 1 1.145 0 . 2 . . . . A 16 LEU HB3 . 31037 1 97 . 1 . 1 16 16 LEU HG H 1 1.083 0 . 1 . . . . A 16 LEU HG . 31037 1 98 . 1 . 1 16 16 LEU HD11 H 1 0.504 0 . 2 . . . . A 16 LEU HD11 . 31037 1 99 . 1 . 1 16 16 LEU HD12 H 1 0.504 0 . 2 . . . . A 16 LEU HD12 . 31037 1 100 . 1 . 1 16 16 LEU HD13 H 1 0.504 0 . 2 . . . . A 16 LEU HD13 . 31037 1 101 . 1 . 1 16 16 LEU HD21 H 1 0.504 0 . 2 . . . . A 16 LEU HD21 . 31037 1 102 . 1 . 1 16 16 LEU HD22 H 1 0.504 0 . 2 . . . . A 16 LEU HD22 . 31037 1 103 . 1 . 1 16 16 LEU HD23 H 1 0.504 0 . 2 . . . . A 16 LEU HD23 . 31037 1 104 . 1 . 1 19 19 PRO HA H 1 4.067 0 . 1 . . . . A 19 PRO HA . 31037 1 105 . 1 . 1 19 19 PRO HB2 H 1 1.834 0 . 2 . . . . A 19 PRO HB2 . 31037 1 106 . 1 . 1 19 19 PRO HB3 H 1 1.595 0 . 2 . . . . A 19 PRO HB3 . 31037 1 107 . 1 . 1 19 19 PRO HG3 H 1 1.346 0 . 2 . . . . A 19 PRO HG3 . 31037 1 108 . 1 . 1 19 19 PRO HD2 H 1 3.172 0 . 2 . . . . A 19 PRO HD2 . 31037 1 109 . 1 . 1 19 19 PRO HD3 H 1 3.172 0 . 2 . . . . A 19 PRO HD3 . 31037 1 110 . 1 . 1 20 20 VAL H H 1 8.123 0 . 1 . . . . A 20 VAL H . 31037 1 111 . 1 . 1 20 20 VAL HA H 1 3.579 0 . 1 . . . . A 20 VAL HA . 31037 1 112 . 1 . 1 20 20 VAL HB H 1 1.660 0 . 1 . . . . A 20 VAL HB . 31037 1 113 . 1 . 1 20 20 VAL HG11 H 1 0.594 0 . 2 . . . . A 20 VAL HG11 . 31037 1 114 . 1 . 1 20 20 VAL HG12 H 1 0.594 0 . 2 . . . . A 20 VAL HG12 . 31037 1 115 . 1 . 1 20 20 VAL HG13 H 1 0.594 0 . 2 . . . . A 20 VAL HG13 . 31037 1 116 . 1 . 1 20 20 VAL HG21 H 1 0.381 0 . 2 . . . . A 20 VAL HG21 . 31037 1 117 . 1 . 1 20 20 VAL HG22 H 1 0.381 0 . 2 . . . . A 20 VAL HG22 . 31037 1 118 . 1 . 1 20 20 VAL HG23 H 1 0.381 0 . 2 . . . . A 20 VAL HG23 . 31037 1 119 . 1 . 1 21 21 LEU H H 1 7.264 0 . 1 . . . . A 21 LEU H . 31037 1 120 . 1 . 1 21 21 LEU HA H 1 4.315 0 . 1 . . . . A 21 LEU HA . 31037 1 121 . 1 . 1 21 21 LEU HB2 H 1 1.052 0 . 2 . . . . A 21 LEU HB2 . 31037 1 122 . 1 . 1 21 21 LEU HB3 H 1 0.919 0 . 2 . . . . A 21 LEU HB3 . 31037 1 123 . 1 . 1 21 21 LEU HG H 1 0.708 0 . 1 . . . . A 21 LEU HG . 31037 1 124 . 1 . 1 21 21 LEU HD11 H 1 0.379 0 . 2 . . . . A 21 LEU HD11 . 31037 1 125 . 1 . 1 21 21 LEU HD12 H 1 0.379 0 . 2 . . . . A 21 LEU HD12 . 31037 1 126 . 1 . 1 21 21 LEU HD13 H 1 0.379 0 . 2 . . . . A 21 LEU HD13 . 31037 1 127 . 1 . 1 21 21 LEU HD21 H 1 0.309 0 . 2 . . . . A 21 LEU HD21 . 31037 1 128 . 1 . 1 21 21 LEU HD22 H 1 0.309 0 . 2 . . . . A 21 LEU HD22 . 31037 1 129 . 1 . 1 21 21 LEU HD23 H 1 0.309 0 . 2 . . . . A 21 LEU HD23 . 31037 1 130 . 1 . 1 22 22 PHE H H 1 9.210 0 . 1 . . . . A 22 PHE H . 31037 1 131 . 1 . 1 22 22 PHE HA H 1 5.190 0 . 1 . . . . A 22 PHE HA . 31037 1 132 . 1 . 1 22 22 PHE HB2 H 1 2.271 0 . 2 . . . . A 22 PHE HB2 . 31037 1 133 . 1 . 1 22 22 PHE HB3 H 1 2.045 0 . 2 . . . . A 22 PHE HB3 . 31037 1 134 . 1 . 1 23 23 TYR H H 1 10.320 0 . 1 . . . . A 23 TYR H . 31037 1 135 . 1 . 1 23 23 TYR HA H 1 4.955 0 . 1 . . . . A 23 TYR HA . 31037 1 136 . 1 . 1 23 23 TYR HB2 H 1 2.890 0 . 2 . . . . A 23 TYR HB2 . 31037 1 137 . 1 . 1 23 23 TYR HB3 H 1 2.890 0 . 2 . . . . A 23 TYR HB3 . 31037 1 138 . 1 . 1 23 23 TYR HD1 H 1 6.780 0 . 3 . . . . A 23 TYR HD1 . 31037 1 139 . 1 . 1 23 23 TYR HD2 H 1 6.780 0 . 3 . . . . A 23 TYR HD2 . 31037 1 140 . 1 . 1 23 23 TYR HE1 H 1 6.485 0 . 3 . . . . A 23 TYR HE1 . 31037 1 141 . 1 . 1 23 23 TYR HE2 H 1 6.485 0 . 3 . . . . A 23 TYR HE2 . 31037 1 142 . 1 . 1 24 24 SER H H 1 8.420 0 . 1 . . . . A 24 SER H . 31037 1 143 . 1 . 1 24 24 SER HA H 1 4.134 0 . 1 . . . . A 24 SER HA . 31037 1 144 . 1 . 1 24 24 SER HB2 H 1 3.613 0 . 2 . . . . A 24 SER HB2 . 31037 1 145 . 1 . 1 24 24 SER HB3 H 1 3.547 0 . 2 . . . . A 24 SER HB3 . 31037 1 stop_ save_