################################### # 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 25749 _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' . . . 25749 1 2 '2D 1H-1H trNOESY' . . . 25749 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 2 2 VAL HB H 1 2.009 0.008 . 1 . . . A 2 VAL HB . 25749 1 2 . 1 1 2 2 VAL HG11 H 1 0.976 -0.035 . 2 . . . A 2 VAL HG11 . 25749 1 3 . 1 1 2 2 VAL HG12 H 1 0.976 -0.035 . 2 . . . A 2 VAL HG12 . 25749 1 4 . 1 1 2 2 VAL HG13 H 1 0.976 -0.035 . 2 . . . A 2 VAL HG13 . 25749 1 5 . 1 1 2 2 VAL HG21 H 1 0.976 -0.035 . 2 . . . A 2 VAL HG21 . 25749 1 6 . 1 1 2 2 VAL HG22 H 1 0.976 -0.035 . 2 . . . A 2 VAL HG22 . 25749 1 7 . 1 1 2 2 VAL HG23 H 1 0.976 -0.035 . 2 . . . A 2 VAL HG23 . 25749 1 8 . 1 1 3 3 ALA H H 1 8.343 -0.035 . 1 . . . A 3 ALA H . 25749 1 9 . 1 1 3 3 ALA HA H 1 4.276 0.002 . 1 . . . A 3 ALA HA . 25749 1 10 . 1 1 3 3 ALA HB1 H 1 1.390 0.008 . 1 . . . A 3 ALA HB1 . 25749 1 11 . 1 1 3 3 ALA HB2 H 1 1.390 0.008 . 1 . . . A 3 ALA HB2 . 25749 1 12 . 1 1 3 3 ALA HB3 H 1 1.390 0.008 . 1 . . . A 3 ALA HB3 . 25749 1 13 . 1 1 4 4 ARG H H 1 8.243 0.003 . 1 . . . A 4 ARG H . 25749 1 14 . 1 1 4 4 ARG HA H 1 4.263 0.011 . 1 . . . A 4 ARG HA . 25749 1 15 . 1 1 4 4 ARG HB2 H 1 1.609 -0.005 . 2 . . . A 4 ARG HB2 . 25749 1 16 . 1 1 4 4 ARG HB3 H 1 1.609 -0.005 . 2 . . . A 4 ARG HB3 . 25749 1 17 . 1 1 4 4 ARG HG2 H 1 1.721 -0.002 . 2 . . . A 4 ARG HG2 . 25749 1 18 . 1 1 4 4 ARG HG3 H 1 1.721 -0.002 . 2 . . . A 4 ARG HG3 . 25749 1 19 . 1 1 4 4 ARG HD2 H 1 3.164 +0.007 . 2 . . . A 4 ARG HD2 . 25749 1 20 . 1 1 4 4 ARG HD3 H 1 3.164 +0.007 . 2 . . . A 4 ARG HD3 . 25749 1 21 . 1 1 5 5 GLY H H 1 8.369 0.007 . 1 . . . A 5 GLY H . 25749 1 22 . 1 1 5 5 GLY HA2 H 1 3.922 -0.019 . 2 . . . A 5 GLY HA2 . 25749 1 23 . 1 1 5 5 GLY HA3 H 1 3.922 -0.019 . 2 . . . A 5 GLY HA3 . 25749 1 24 . 1 1 6 6 TRP H H 1 7.941 -0.006 . 1 . . . A 6 TRP H . 25749 1 25 . 1 1 6 6 TRP HA H 1 4.618 0.003 . 1 . . . A 6 TRP HA . 25749 1 26 . 1 1 6 6 TRP HB2 H 1 3.265 0.002 . 2 . . . A 6 TRP HB2 . 25749 1 27 . 1 1 6 6 TRP HB3 H 1 3.265 0.002 . 2 . . . A 6 TRP HB3 . 25749 1 28 . 1 1 6 6 TRP HD1 H 1 7.238 0.010 . 1 . . . A 6 TRP HD1 . 25749 1 29 . 1 1 6 6 TRP HE1 H 1 10.13 0.018 . 1 . . . A 6 TRP HE1 . 25749 1 30 . 1 1 6 6 TRP HE3 H 1 7.577 0.004 . 1 . . . A 6 TRP HE3 . 25749 1 31 . 1 1 6 6 TRP HZ2 H 1 7.561 0.008 . 1 . . . A 6 TRP HZ2 . 25749 1 32 . 1 1 6 6 TRP HZ3 H 1 7.140 0.002 . 1 . . . A 6 TRP HZ3 . 25749 1 33 . 1 1 6 6 TRP HH2 H 1 7.218 0.012 . 1 . . . A 6 TRP HH2 . 25749 1 34 . 1 1 7 7 LYS H H 1 8.024 0.002 . 1 . . . A 7 LYS H . 25749 1 35 . 1 1 7 7 LYS HA H 1 4.160 0.004 . 1 . . . A 7 LYS HA . 25749 1 36 . 1 1 7 7 LYS HB2 H 1 1.689 0.001 . 2 . . . A 7 LYS HB2 . 25749 1 37 . 1 1 7 7 LYS HB3 H 1 1.689 0.001 . 2 . . . A 7 LYS HB3 . 25749 1 38 . 1 1 7 7 LYS HG2 H 1 1.229 -0.003 . 2 . . . A 7 LYS HG2 . 25749 1 39 . 1 1 7 7 LYS HG3 H 1 1.229 -0.003 . 2 . . . A 7 LYS HG3 . 25749 1 40 . 1 1 7 7 LYS HD2 H 1 1.576 -0.004 . 2 . . . A 7 LYS HD2 . 25749 1 41 . 1 1 7 7 LYS HD3 H 1 1.576 -0.004 . 2 . . . A 7 LYS HD3 . 25749 1 42 . 1 1 8 8 ARG H H 1 8.072 0.004 . 1 . . . A 8 ARG H . 25749 1 43 . 1 1 8 8 ARG HA H 1 4.129 0.005 . 1 . . . A 8 ARG HA . 25749 1 44 . 1 1 8 8 ARG HB2 H 1 1.703 0.003 . 2 . . . A 8 ARG HB2 . 25749 1 45 . 1 1 8 8 ARG HB3 H 1 1.703 0.003 . 2 . . . A 8 ARG HB3 . 25749 1 46 . 1 1 8 8 ARG HG2 H 1 1.589 0.001 . 2 . . . A 8 ARG HG2 . 25749 1 47 . 1 1 8 8 ARG HG3 H 1 1.589 0.001 . 2 . . . A 8 ARG HG3 . 25749 1 48 . 1 1 9 9 LYS H H 1 8.406 0.004 . 1 . . . A 9 LYS H . 25749 1 49 . 1 1 9 9 LYS HA H 1 4.268 0.003 . 1 . . . A 9 LYS HA . 25749 1 50 . 1 1 9 9 LYS HB2 H 1 1.768 0.002 . 2 . . . A 9 LYS HB2 . 25749 1 51 . 1 1 9 9 LYS HB3 H 1 1.768 0.002 . 2 . . . A 9 LYS HB3 . 25749 1 52 . 1 1 9 9 LYS HG2 H 1 1.401 0.005 . 2 . . . A 9 LYS HG2 . 25749 1 53 . 1 1 9 9 LYS HG3 H 1 1.401 0.005 . 2 . . . A 9 LYS HG3 . 25749 1 54 . 1 1 9 9 LYS HD2 H 1 1.665 0.002 . 2 . . . A 9 LYS HD2 . 25749 1 55 . 1 1 9 9 LYS HD3 H 1 1.665 0.002 . 2 . . . A 9 LYS HD3 . 25749 1 56 . 1 1 10 10 CYS H H 1 8.344 0.003 . 1 . . . A 10 CYS H . 25749 1 57 . 1 1 10 10 CYS HA H 1 4.783 0.004 . 1 . . . A 10 CYS HA . 25749 1 58 . 1 1 10 10 CYS HB2 H 1 2.877 0.003 . 1 . . . A 10 CYS HB2 . 25749 1 59 . 1 1 10 10 CYS HB3 H 1 2.877 0.003 . 1 . . . A 10 CYS HB3 . 25749 1 60 . 1 1 11 11 PRO HB2 H 1 1.982 0.003 . 1 . . . A 11 PRO HB2 . 25749 1 61 . 1 1 11 11 PRO HB3 H 1 2.211 0.001 . 1 . . . A 11 PRO HB3 . 25749 1 62 . 1 1 11 11 PRO HD2 H 1 3.747 0.002 . 2 . . . A 11 PRO HD2 . 25749 1 63 . 1 1 11 11 PRO HD3 H 1 3.747 0.002 . 2 . . . A 11 PRO HD3 . 25749 1 64 . 1 1 12 12 LEU H H 1 8.171 0.002 . 1 . . . A 12 LEU H . 25749 1 65 . 1 1 12 12 LEU HA H 1 4.247 0.003 . 1 . . . A 12 LEU HA . 25749 1 66 . 1 1 12 12 LEU HB2 H 1 1.526 0.002 . 2 . . . A 12 LEU HB2 . 25749 1 67 . 1 1 12 12 LEU HB3 H 1 1.526 0.002 . 2 . . . A 12 LEU HB3 . 25749 1 68 . 1 1 12 12 LEU HG H 1 1.435 0.003 . 1 . . . A 12 LEU HG . 25749 1 69 . 1 1 12 12 LEU HD11 H 1 0.850 0.001 . 2 . . . A 12 LEU HD11 . 25749 1 70 . 1 1 12 12 LEU HD12 H 1 0.850 0.001 . 2 . . . A 12 LEU HD12 . 25749 1 71 . 1 1 12 12 LEU HD13 H 1 0.850 0.001 . 2 . . . A 12 LEU HD13 . 25749 1 72 . 1 1 12 12 LEU HD21 H 1 0.850 0.001 . 2 . . . A 12 LEU HD21 . 25749 1 73 . 1 1 12 12 LEU HD22 H 1 0.850 0.001 . 2 . . . A 12 LEU HD22 . 25749 1 74 . 1 1 12 12 LEU HD23 H 1 0.850 0.001 . 2 . . . A 12 LEU HD23 . 25749 1 75 . 1 1 13 13 PHE H H 1 8.170 0.002 . 1 . . . A 13 PHE H . 25749 1 76 . 1 1 13 13 PHE HA H 1 4.610 0.002 . 1 . . . A 13 PHE HA . 25749 1 77 . 1 1 13 13 PHE HB2 H 1 3.166 0.002 . 1 . . . A 13 PHE HB2 . 25749 1 78 . 1 1 13 13 PHE HB3 H 1 3.056 0.002 . 1 . . . A 13 PHE HB3 . 25749 1 79 . 1 1 13 13 PHE HD1 H 1 7.258 0.002 . 3 . . . A 13 PHE HD1 . 25749 1 80 . 1 1 13 13 PHE HD2 H 1 7.258 0.002 . 3 . . . A 13 PHE HD2 . 25749 1 81 . 1 1 13 13 PHE HE1 H 1 7.356 0.002 . 3 . . . A 13 PHE HE1 . 25749 1 82 . 1 1 13 13 PHE HE2 H 1 7.356 0.002 . 3 . . . A 13 PHE HE2 . 25749 1 83 . 1 1 14 14 GLY H H 1 8.301 0.004 . 1 . . . A 14 GLY H . 25749 1 84 . 1 1 14 14 GLY HA2 H 1 3.910 0.002 . 2 . . . A 14 GLY HA2 . 25749 1 85 . 1 1 14 14 GLY HA3 H 1 3.910 0.002 . 2 . . . A 14 GLY HA3 . 25749 1 86 . 1 1 15 15 LYS H H 1 8.187 0.003 . 1 . . . A 15 LYS H . 25749 1 87 . 1 1 15 15 LYS HA H 1 4.375 0.002 . 1 . . . A 15 LYS HA . 25749 1 88 . 1 1 15 15 LYS HB2 H 1 1.897 0.001 . 2 . . . A 15 LYS HB2 . 25749 1 89 . 1 1 15 15 LYS HB3 H 1 1.897 0.001 . 2 . . . A 15 LYS HB3 . 25749 1 90 . 1 1 15 15 LYS HG2 H 1 1.424 0.002 . 2 . . . A 15 LYS HG2 . 25749 1 91 . 1 1 15 15 LYS HG3 H 1 1.424 0.002 . 2 . . . A 15 LYS HG3 . 25749 1 92 . 1 1 15 15 LYS HD2 H 1 1.778 0.002 . 2 . . . A 15 LYS HD2 . 25749 1 93 . 1 1 15 15 LYS HD3 H 1 1.778 0.002 . 2 . . . A 15 LYS HD3 . 25749 1 94 . 1 1 15 15 LYS HE2 H 1 2.987 0.002 . 2 . . . A 15 LYS HE2 . 25749 1 95 . 1 1 15 15 LYS HE3 H 1 2.987 0.002 . 2 . . . A 15 LYS HE3 . 25749 1 96 . 1 1 16 16 GLY H H 1 8.487 0.003 . 1 . . . A 16 GLY H . 25749 1 97 . 1 1 16 16 GLY HA2 H 1 3.965 0.002 . 2 . . . A 16 GLY HA2 . 25749 1 98 . 1 1 16 16 GLY HA3 H 1 3.965 0.002 . 2 . . . A 16 GLY HA3 . 25749 1 99 . 1 1 17 17 GLY H H 1 7.921 0.003 . 1 . . . A 17 GLY H . 25749 1 100 . 1 1 17 17 GLY HA2 H 1 3.759 0.002 . 2 . . . A 17 GLY HA2 . 25749 1 101 . 1 1 17 17 GLY HA3 H 1 3.759 0.002 . 2 . . . A 17 GLY HA3 . 25749 1 stop_ save_