################################### # 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_temporinL _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode temporinL _Assigned_chem_shift_list.Entry_ID 21008 _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 $1H _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 2 '2D 1H-1H NOESY' . . . 21008 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 PHE HA H 1 4.030 0.003 . 1 . . . . 1 PHE HA . 21008 1 2 . 1 1 1 1 PHE HB2 H 1 3.172 0.004 . 2 . . . . 1 PHE HB . 21008 1 3 . 1 1 1 1 PHE HB3 H 1 3.172 0.004 . 2 . . . . 1 PHE HB . 21008 1 4 . 1 1 1 1 PHE HD1 H 1 7.219 0.001 . 3 . . . . 1 PHE HD . 21008 1 5 . 1 1 1 1 PHE HD2 H 1 7.219 0.001 . 3 . . . . 1 PHE HD . 21008 1 6 . 1 1 1 1 PHE HE1 H 1 7.356 0.002 . 3 . . . . 1 PHE HE . 21008 1 7 . 1 1 1 1 PHE HE2 H 1 7.356 0.002 . 3 . . . . 1 PHE HE . 21008 1 8 . 1 1 2 2 VAL H H 1 8.609 0.022 . 1 . . . . 2 VAL H . 21008 1 9 . 1 1 2 2 VAL HA H 1 4.720 0.057 . 1 . . . . 2 VAL HA . 21008 1 10 . 1 1 2 2 VAL HB H 1 1.613 0.030 . 1 . . . . 2 VAL HB . 21008 1 11 . 1 1 2 2 VAL HG11 H 1 0.734 0.019 . 2 . . . . 2 VAL HG1 . 21008 1 12 . 1 1 2 2 VAL HG12 H 1 0.734 0.019 . 2 . . . . 2 VAL HG1 . 21008 1 13 . 1 1 2 2 VAL HG13 H 1 0.734 0.019 . 2 . . . . 2 VAL HG1 . 21008 1 14 . 1 1 2 2 VAL HG21 H 1 0.849 0.003 . 2 . . . . 2 VAL HG2 . 21008 1 15 . 1 1 2 2 VAL HG22 H 1 0.849 0.003 . 2 . . . . 2 VAL HG2 . 21008 1 16 . 1 1 2 2 VAL HG23 H 1 0.849 0.003 . 2 . . . . 2 VAL HG2 . 21008 1 17 . 1 1 3 3 GLN H H 1 8.440 0.028 . 1 . . . . 3 GLN H . 21008 1 18 . 1 1 3 3 GLN HA H 1 4.423 0.007 . 1 . . . . 3 GLN HA . 21008 1 19 . 1 1 3 3 GLN HB2 H 1 2.269 0.006 . 2 . . . . 3 GLN HB2 . 21008 1 20 . 1 1 3 3 GLN HB3 H 1 2.046 0.013 . 2 . . . . 3 GLN HB3 . 21008 1 21 . 1 1 3 3 GLN HG2 H 1 2.185 0.005 . 2 . . . . 3 GLN HG . 21008 1 22 . 1 1 3 3 GLN HG3 H 1 2.185 0.005 . 2 . . . . 3 GLN HG . 21008 1 23 . 1 1 4 4 TRP H H 1 8.256 0.013 . 1 . . . . 4 TRP H . 21008 1 24 . 1 1 4 4 TRP HA H 1 4.149 0.003 . 1 . . . . 4 TRP HA . 21008 1 25 . 1 1 4 4 TRP HB2 H 1 1.849 0.005 . 2 . . . . 4 TRP HB . 21008 1 26 . 1 1 4 4 TRP HB3 H 1 1.849 0.005 . 2 . . . . 4 TRP HB . 21008 1 27 . 1 1 4 4 TRP HD1 H 1 7.211 0.016 . 1 . . . . 4 TRP HD1 . 21008 1 28 . 1 1 4 4 TRP HE1 H 1 10.155 0.012 . 1 . . . . 4 TRP HE1 . 21008 1 29 . 1 1 4 4 TRP HE3 H 1 7.555 0.018 . 1 . . . . 4 TRP HE3 . 21008 1 30 . 1 1 4 4 TRP HZ2 H 1 7.481 0.007 . 1 . . . . 4 TRP HZ2 . 21008 1 31 . 1 1 4 4 TRP HZ3 H 1 7.103 0.004 . 1 . . . . 4 TRP HZ3 . 21008 1 32 . 1 1 4 4 TRP HH2 H 1 7.134 0.004 . 1 . . . . 4 TRP HH2 . 21008 1 33 . 1 1 5 5 PHE H H 1 7.873 0.016 . 1 . . . . 5 PHE H . 21008 1 34 . 1 1 5 5 PHE HA H 1 4.485 0.007 . 1 . . . . 5 PHE HA . 21008 1 35 . 1 1 5 5 PHE HB2 H 1 2.861 0.015 . 2 . . . . 5 PHE HB2 . 21008 1 36 . 1 1 5 5 PHE HB3 H 1 2.901 0.013 . 2 . . . . 5 PHE HB3 . 21008 1 37 . 1 1 5 5 PHE HE1 H 1 7.348 0.006 . 3 . . . . 5 PHE HE . 21008 1 38 . 1 1 5 5 PHE HE2 H 1 7.348 0.006 . 3 . . . . 5 PHE HE . 21008 1 39 . 1 1 6 6 SER H H 1 8.469 0.005 . 1 . . . . 6 SER H . 21008 1 40 . 1 1 6 6 SER HA H 1 3.935 0.009 . 1 . . . . 6 SER HA . 21008 1 41 . 1 1 6 6 SER HB2 H 1 3.730 0.004 . 2 . . . . 6 SER HB2 . 21008 1 42 . 1 1 6 6 SER HB3 H 1 3.825 0.012 . 2 . . . . 6 SER HB3 . 21008 1 43 . 1 1 7 7 LYS H H 1 8.256 0.031 . 1 . . . . 7 LYS H . 21008 1 44 . 1 1 7 7 LYS HA H 1 4.179 0.007 . 1 . . . . 7 LYS HA . 21008 1 45 . 1 1 7 7 LYS HB2 H 1 2.977 0.026 . 2 . . . . 7 LYS HB2 . 21008 1 46 . 1 1 7 7 LYS HB3 H 1 2.782 0.010 . 2 . . . . 7 LYS HB3 . 21008 1 47 . 1 1 7 7 LYS HG2 H 1 1.232 0.007 . 2 . . . . 7 LYS HG . 21008 1 48 . 1 1 7 7 LYS HG3 H 1 1.232 0.007 . 2 . . . . 7 LYS HG . 21008 1 49 . 1 1 7 7 LYS HD2 H 1 1.616 0.019 . 2 . . . . 7 LYS HD . 21008 1 50 . 1 1 7 7 LYS HD3 H 1 1.616 0.019 . 2 . . . . 7 LYS HD . 21008 1 51 . 1 1 8 8 PHE H H 1 8.194 0.022 . 1 . . . . 8 PHE H . 21008 1 52 . 1 1 8 8 PHE HA H 1 4.599 0.003 . 1 . . . . 8 PHE HA . 21008 1 53 . 1 1 8 8 PHE HB2 H 1 3.126 0.041 . 2 . . . . 8 PHE HB2 . 21008 1 54 . 1 1 8 8 PHE HB3 H 1 3.005 0.060 . 2 . . . . 8 PHE HB3 . 21008 1 55 . 1 1 8 8 PHE HE1 H 1 7.347 0.001 . 3 . . . . 8 PHE HE . 21008 1 56 . 1 1 8 8 PHE HE2 H 1 7.347 0.001 . 3 . . . . 8 PHE HE . 21008 1 57 . 1 1 9 9 LEU H H 1 8.149 0.114 . 1 . . . . 9 LEU H . 21008 1 58 . 1 1 9 9 LEU HA H 1 4.307 0.035 . 1 . . . . 9 LEU HA . 21008 1 59 . 1 1 9 9 LEU HB2 H 1 1.577 0.015 . 2 . . . . 9 LEU HB . 21008 1 60 . 1 1 9 9 LEU HB3 H 1 1.577 0.015 . 2 . . . . 9 LEU HB . 21008 1 61 . 1 1 9 9 LEU HG H 1 1.551 0.081 . 1 . . . . 9 LEU HG . 21008 1 62 . 1 1 9 9 LEU HD11 H 1 0.906 0.002 . 2 . . . . 9 LEU HD1 . 21008 1 63 . 1 1 9 9 LEU HD12 H 1 0.906 0.002 . 2 . . . . 9 LEU HD1 . 21008 1 64 . 1 1 9 9 LEU HD13 H 1 0.906 0.002 . 2 . . . . 9 LEU HD1 . 21008 1 65 . 1 1 9 9 LEU HD21 H 1 0.847 0.002 . 2 . . . . 9 LEU HD2 . 21008 1 66 . 1 1 9 9 LEU HD22 H 1 0.847 0.002 . 2 . . . . 9 LEU HD2 . 21008 1 67 . 1 1 9 9 LEU HD23 H 1 0.847 0.002 . 2 . . . . 9 LEU HD2 . 21008 1 68 . 1 1 10 10 GLY H H 1 8.162 0.007 . 1 . . . . 10 GLY H . 21008 1 69 . 1 1 10 10 GLY HA2 H 1 3.845 0.005 . 2 . . . . 10 GLY HA . 21008 1 70 . 1 1 10 10 GLY HA3 H 1 3.845 0.005 . 2 . . . . 10 GLY HA . 21008 1 71 . 1 1 11 11 ARG H H 1 8.069 0.021 . 1 . . . . 11 ARG H . 21008 1 72 . 1 1 11 11 ARG HA H 1 4.339 0.014 . 1 . . . . 11 ARG HA . 21008 1 73 . 1 1 11 11 ARG HB2 H 1 1.741 0.007 . 2 . . . . 11 ARG HB2 . 21008 1 74 . 1 1 11 11 ARG HB3 H 1 1.837 0.008 . 2 . . . . 11 ARG HB3 . 21008 1 75 . 1 1 11 11 ARG HG2 H 1 1.581 0.005 . 2 . . . . 11 ARG HG . 21008 1 76 . 1 1 11 11 ARG HG3 H 1 1.581 0.005 . 2 . . . . 11 ARG HG . 21008 1 77 . 1 1 11 11 ARG HD2 H 1 3.164 0.003 . 2 . . . . 11 ARG HD . 21008 1 78 . 1 1 11 11 ARG HD3 H 1 3.164 0.003 . 2 . . . . 11 ARG HD . 21008 1 79 . 1 1 12 12 ILE H H 1 8.320 0.029 . 1 . . . . 12 ILE H . 21008 1 80 . 1 1 12 12 ILE HA H 1 4.160 0.006 . 1 . . . . 12 ILE HA . 21008 1 81 . 1 1 12 12 ILE HB H 1 1.845 0.004 . 1 . . . . 12 ILE HB . 21008 1 82 . 1 1 12 12 ILE HG12 H 1 1.496 0.004 . 2 . . . . 12 ILE HG12 . 21008 1 83 . 1 1 12 12 ILE HG21 H 1 1.184 0.015 . 1 . . . . 12 ILE HG23 . 21008 1 84 . 1 1 12 12 ILE HG22 H 1 1.184 0.015 . 1 . . . . 12 ILE HG23 . 21008 1 85 . 1 1 12 12 ILE HG23 H 1 1.184 0.015 . 1 . . . . 12 ILE HG23 . 21008 1 86 . 1 1 12 12 ILE HD11 H 1 0.888 0.008 . 1 . . . . 12 ILE HD . 21008 1 87 . 1 1 12 12 ILE HD12 H 1 0.888 0.008 . 1 . . . . 12 ILE HD . 21008 1 88 . 1 1 12 12 ILE HD13 H 1 0.888 0.008 . 1 . . . . 12 ILE HD . 21008 1 89 . 1 1 13 13 LEU H H 1 8.292 0.148 . 1 . . . . 13 LEU H . 21008 1 90 . 1 1 13 13 LEU HA H 1 4.312 0.008 . 1 . . . . 13 LEU HA . 21008 1 91 . 1 1 13 13 LEU HB2 H 1 1.618 0.018 . 2 . . . . 13 LEU HB . 21008 1 92 . 1 1 13 13 LEU HB3 H 1 1.618 0.018 . 2 . . . . 13 LEU HB . 21008 1 93 . 1 1 13 13 LEU HD11 H 1 0.864 0.005 . 2 . . . . 13 LEU HD1 . 21008 1 94 . 1 1 13 13 LEU HD12 H 1 0.864 0.005 . 2 . . . . 13 LEU HD1 . 21008 1 95 . 1 1 13 13 LEU HD13 H 1 0.864 0.005 . 2 . . . . 13 LEU HD1 . 21008 1 96 . 1 1 13 13 LEU HD21 H 1 0.852 0.008 . 2 . . . . 13 LEU HD2 . 21008 1 97 . 1 1 13 13 LEU HD22 H 1 0.852 0.008 . 2 . . . . 13 LEU HD2 . 21008 1 98 . 1 1 13 13 LEU HD23 H 1 0.852 0.008 . 2 . . . . 13 LEU HD2 . 21008 1 stop_ save_