################################### # 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 11539 _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' 1 $sample_1 isotropic 11539 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11539 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 LYS HA H 1 4.162 0.003 . 1 . . . . 1 LYS HA . 11539 1 2 . 1 1 1 1 LYS HB2 H 1 1.865 0.001 . 2 . . . . 1 LYS HB# . 11539 1 3 . 1 1 1 1 LYS HB3 H 1 1.865 0.001 . 2 . . . . 1 LYS HB# . 11539 1 4 . 1 1 1 1 LYS HD2 H 1 1.633 0.000 . 2 . . . . 1 LYS HD# . 11539 1 5 . 1 1 1 1 LYS HD3 H 1 1.633 0.000 . 2 . . . . 1 LYS HD# . 11539 1 6 . 1 1 1 1 LYS HG2 H 1 1.435 0.000 . 2 . . . . 1 LYS HG# . 11539 1 7 . 1 1 1 1 LYS HG3 H 1 1.435 0.000 . 2 . . . . 1 LYS HG# . 11539 1 8 . 1 1 2 2 TRP H H 1 8.885 0.000 . 1 . . . . 2 TRP HN . 11539 1 9 . 1 1 2 2 TRP HA H 1 4.965 0.001 . 1 . . . . 2 TRP HA . 11539 1 10 . 1 1 2 2 TRP HB2 H 1 3.336 0.001 . 2 . . . . 2 TRP HB# . 11539 1 11 . 1 1 2 2 TRP HB3 H 1 3.336 0.001 . 2 . . . . 2 TRP HB# . 11539 1 12 . 1 1 2 2 TRP HD1 H 1 7.260 0.002 . 1 . . . . 2 TRP HD1 . 11539 1 13 . 1 1 2 2 TRP HE1 H 1 10.106 0.000 . 1 . . . . 2 TRP HE1 . 11539 1 14 . 1 1 2 2 TRP HE3 H 1 7.676 0.000 . 1 . . . . 2 TRP HE3 . 11539 1 15 . 1 1 2 2 TRP HZ2 H 1 7.449 0.000 . 1 . . . . 2 TRP HZ2 . 11539 1 16 . 1 1 3 3 CYS H H 1 8.304 0.001 . 1 . . . . 3 CYS HN . 11539 1 17 . 1 1 3 3 CYS HA H 1 5.464 0.004 . 1 . . . . 3 CYS HA . 11539 1 18 . 1 1 3 3 CYS HB2 H 1 2.571 0.003 . 2 . . . . 3 CYS HB1 . 11539 1 19 . 1 1 3 3 CYS HB3 H 1 2.982 0.001 . 2 . . . . 3 CYS HB2 . 11539 1 20 . 1 1 4 4 PHE H H 1 8.735 0.000 . 1 . . . . 4 PHE HN . 11539 1 21 . 1 1 4 4 PHE HA H 1 4.774 0.000 . 1 . . . . 4 PHE HA . 11539 1 22 . 1 1 4 4 PHE HB2 H 1 3.006 0.001 . 2 . . . . 4 PHE HB# . 11539 1 23 . 1 1 4 4 PHE HB3 H 1 3.006 0.001 . 2 . . . . 4 PHE HB# . 11539 1 24 . 1 1 4 4 PHE HE1 H 1 7.090 0.000 . 3 . . . . 4 PHE HE# . 11539 1 25 . 1 1 4 4 PHE HE2 H 1 7.090 0.000 . 3 . . . . 4 PHE HE# . 11539 1 26 . 1 1 4 4 PHE HZ H 1 6.868 0.002 . 1 . . . . 4 PHE HZ . 11539 1 27 . 1 1 5 5 ARG H H 1 8.541 0.000 . 1 . . . . 5 ARG HN . 11539 1 28 . 1 1 5 5 ARG HA H 1 4.968 0.002 . 1 . . . . 5 ARG HA . 11539 1 29 . 1 1 5 5 ARG HB2 H 1 1.639 0.000 . 2 . . . . 5 ARG HB1 . 11539 1 30 . 1 1 5 5 ARG HB3 H 1 1.746 0.000 . 2 . . . . 5 ARG HB2 . 11539 1 31 . 1 1 5 5 ARG HD2 H 1 3.114 0.000 . 2 . . . . 5 ARG HD# . 11539 1 32 . 1 1 5 5 ARG HD3 H 1 3.114 0.000 . 2 . . . . 5 ARG HD# . 11539 1 33 . 1 1 5 5 ARG HG2 H 1 1.461 0.002 . 2 . . . . 5 ARG HG# . 11539 1 34 . 1 1 5 5 ARG HG3 H 1 1.461 0.002 . 2 . . . . 5 ARG HG# . 11539 1 35 . 1 1 6 6 VAL H H 1 8.842 0.000 . 1 . . . . 6 VAL HN . 11539 1 36 . 1 1 6 6 VAL HA H 1 4.369 0.001 . 1 . . . . 6 VAL HA . 11539 1 37 . 1 1 6 6 VAL HB H 1 1.720 0.000 . 1 . . . . 6 VAL HB . 11539 1 38 . 1 1 6 6 VAL HG11 H 1 0.911 0.002 . 2 . . . . 6 VAL HG# . 11539 1 39 . 1 1 6 6 VAL HG12 H 1 0.911 0.002 . 2 . . . . 6 VAL HG# . 11539 1 40 . 1 1 6 6 VAL HG13 H 1 0.911 0.002 . 2 . . . . 6 VAL HG# . 11539 1 41 . 1 1 6 6 VAL HG21 H 1 0.911 0.002 . 2 . . . . 6 VAL HG# . 11539 1 42 . 1 1 6 6 VAL HG22 H 1 0.911 0.002 . 2 . . . . 6 VAL HG# . 11539 1 43 . 1 1 6 6 VAL HG23 H 1 0.911 0.002 . 2 . . . . 6 VAL HG# . 11539 1 44 . 1 1 7 7 CYS H H 1 8.616 0.000 . 1 . . . . 7 CYS HN . 11539 1 45 . 1 1 7 7 CYS HA H 1 5.634 0.003 . 1 . . . . 7 CYS HA . 11539 1 46 . 1 1 7 7 CYS HB2 H 1 2.669 0.002 . 2 . . . . 7 CYS HB1 . 11539 1 47 . 1 1 7 7 CYS HB3 H 1 3.046 0.000 . 2 . . . . 7 CYS HB2 . 11539 1 48 . 1 1 8 8 TYR H H 1 9.110 0.000 . 1 . . . . 8 TYR HN . 11539 1 49 . 1 1 8 8 TYR HA H 1 4.763 0.002 . 1 . . . . 8 TYR HA . 11539 1 50 . 1 1 8 8 TYR HB2 H 1 3.046 0.001 . 2 . . . . 8 TYR HB# . 11539 1 51 . 1 1 8 8 TYR HB3 H 1 3.046 0.001 . 2 . . . . 8 TYR HB# . 11539 1 52 . 1 1 8 8 TYR HD1 H 1 7.230 0.001 . 3 . . . . 8 TYR HD# . 11539 1 53 . 1 1 8 8 TYR HD2 H 1 7.230 0.001 . 3 . . . . 8 TYR HD# . 11539 1 54 . 1 1 8 8 TYR HE1 H 1 6.856 0.000 . 3 . . . . 8 TYR HE# . 11539 1 55 . 1 1 8 8 TYR HE2 H 1 6.856 0.000 . 3 . . . . 8 TYR HE# . 11539 1 56 . 1 1 9 9 ARG H H 1 9.208 0.000 . 1 . . . . 9 ARG HN . 11539 1 57 . 1 1 9 9 ARG HA H 1 3.736 0.001 . 1 . . . . 9 ARG HA . 11539 1 58 . 1 1 9 9 ARG HB2 H 1 1.631 0.000 . 2 . . . . 9 ARG HB1 . 11539 1 59 . 1 1 9 9 ARG HB3 H 1 1.936 0.004 . 2 . . . . 9 ARG HB2 . 11539 1 60 . 1 1 9 9 ARG HG2 H 1 0.994 0.003 . 2 . . . . 9 ARG HG1 . 11539 1 61 . 1 1 9 9 ARG HG3 H 1 1.269 0.001 . 2 . . . . 9 ARG HG2 . 11539 1 62 . 1 1 10 10 GLY H H 1 8.528 0.000 . 1 . . . . 10 GLY HN . 11539 1 63 . 1 1 10 10 GLY HA2 H 1 3.589 0.002 . 2 . . . . 10 GLY HA1 . 11539 1 64 . 1 1 10 10 GLY HA3 H 1 4.174 0.002 . 2 . . . . 10 GLY HA2 . 11539 1 65 . 1 1 11 11 ILE H H 1 7.792 0.000 . 1 . . . . 11 ILE HN . 11539 1 66 . 1 1 11 11 ILE HA H 1 4.309 0.001 . 1 . . . . 11 ILE HA . 11539 1 67 . 1 1 11 11 ILE HB H 1 2.003 0.000 . 1 . . . . 11 ILE HB . 11539 1 68 . 1 1 11 11 ILE HD11 H 1 0.896 0.000 . 4 . . . . 11 ILE HD1# . 11539 1 69 . 1 1 11 11 ILE HD12 H 1 0.896 0.000 . 4 . . . . 11 ILE HD1# . 11539 1 70 . 1 1 11 11 ILE HD13 H 1 0.896 0.000 . 4 . . . . 11 ILE HD1# . 11539 1 71 . 1 1 11 11 ILE HG12 H 1 1.168 0.001 . 2 . . . . 11 ILE HG11 . 11539 1 72 . 1 1 11 11 ILE HG13 H 1 1.515 0.002 . 2 . . . . 11 ILE HG12 . 11539 1 73 . 1 1 11 11 ILE HG21 H 1 0.781 0.004 . 4 . . . . 11 ILE HG2# . 11539 1 74 . 1 1 11 11 ILE HG22 H 1 0.781 0.004 . 4 . . . . 11 ILE HG2# . 11539 1 75 . 1 1 11 11 ILE HG23 H 1 0.781 0.004 . 4 . . . . 11 ILE HG2# . 11539 1 76 . 1 1 12 12 CYS H H 1 8.530 0.000 . 1 . . . . 12 CYS HN . 11539 1 77 . 1 1 12 12 CYS HA H 1 5.696 0.005 . 1 . . . . 12 CYS HA . 11539 1 78 . 1 1 12 12 CYS HB2 H 1 2.556 0.003 . 2 . . . . 12 CYS HB1 . 11539 1 79 . 1 1 12 12 CYS HB3 H 1 2.950 0.000 . 2 . . . . 12 CYS HB2 . 11539 1 80 . 1 1 13 13 TYR H H 1 9.159 0.000 . 1 . . . . 13 TYR HN . 11539 1 81 . 1 1 13 13 TYR HA H 1 4.770 0.001 . 1 . . . . 13 TYR HA . 11539 1 82 . 1 1 13 13 TYR HB2 H 1 2.859 0.001 . 2 . . . . 13 TYR HB1 . 11539 1 83 . 1 1 13 13 TYR HB3 H 1 3.063 0.001 . 2 . . . . 13 TYR HB2 . 11539 1 84 . 1 1 13 13 TYR HD1 H 1 7.035 0.001 . 3 . . . . 13 TYR HD# . 11539 1 85 . 1 1 13 13 TYR HD2 H 1 7.035 0.001 . 3 . . . . 13 TYR HD# . 11539 1 86 . 1 1 13 13 TYR HE1 H 1 6.732 0.001 . 3 . . . . 13 TYR HE# . 11539 1 87 . 1 1 13 13 TYR HE2 H 1 6.732 0.001 . 3 . . . . 13 TYR HE# . 11539 1 88 . 1 1 14 14 ARG H H 1 8.637 0.000 . 1 . . . . 14 ARG HN . 11539 1 89 . 1 1 14 14 ARG HA H 1 4.816 0.001 . 1 . . . . 14 ARG HA . 11539 1 90 . 1 1 14 14 ARG HB2 H 1 1.671 0.000 . 2 . . . . 14 ARG HB# . 11539 1 91 . 1 1 14 14 ARG HB3 H 1 1.671 0.000 . 2 . . . . 14 ARG HB# . 11539 1 92 . 1 1 14 14 ARG HE H 1 7.161 0.000 . 1 . . . . 14 ARG HE . 11539 1 93 . 1 1 14 14 ARG HG2 H 1 1.459 0.000 . 2 . . . . 14 ARG HG2 . 11539 1 94 . 1 1 15 15 ARG H H 1 8.706 0.000 . 1 . . . . 15 ARG HN . 11539 1 95 . 1 1 15 15 ARG HA H 1 4.571 0.001 . 1 . . . . 15 ARG HA . 11539 1 96 . 1 1 15 15 ARG HB2 H 1 1.455 0.000 . 2 . . . . 15 ARG HB# . 11539 1 97 . 1 1 15 15 ARG HB3 H 1 1.455 0.000 . 2 . . . . 15 ARG HB# . 11539 1 98 . 1 1 15 15 ARG HG2 H 1 1.242 0.000 . 2 . . . . 15 ARG HG# . 11539 1 99 . 1 1 15 15 ARG HG3 H 1 1.242 0.000 . 2 . . . . 15 ARG HG# . 11539 1 100 . 1 1 16 16 CYS H H 1 8.618 0.001 . 1 . . . . 16 CYS HN . 11539 1 101 . 1 1 16 16 CYS HA H 1 5.453 0.003 . 1 . . . . 16 CYS HA . 11539 1 102 . 1 1 16 16 CYS HB2 H 1 2.778 0.003 . 2 . . . . 16 CYS HB1 . 11539 1 103 . 1 1 16 16 CYS HB3 H 1 2.996 0.000 . 2 . . . . 16 CYS HB2 . 11539 1 104 . 1 1 17 17 ARG H H 1 8.910 0.000 . 1 . . . . 17 ARG HN . 11539 1 105 . 1 1 17 17 ARG HA H 1 4.576 0.001 . 1 . . . . 17 ARG HA . 11539 1 106 . 1 1 17 17 ARG HB2 H 1 1.991 0.001 . 2 . . . . 17 ARG HB# . 11539 1 107 . 1 1 17 17 ARG HB3 H 1 1.991 0.001 . 2 . . . . 17 ARG HB# . 11539 1 108 . 1 1 17 17 ARG HD2 H 1 3.233 0.000 . 2 . . . . 17 ARG HD# . 11539 1 109 . 1 1 17 17 ARG HD3 H 1 3.233 0.000 . 2 . . . . 17 ARG HD# . 11539 1 110 . 1 1 17 17 ARG HG2 H 1 1.801 0.000 . 2 . . . . 17 ARG HG# . 11539 1 111 . 1 1 17 17 ARG HG3 H 1 1.801 0.000 . 2 . . . . 17 ARG HG# . 11539 1 112 . 1 1 18 18 NH2 HN1 H 1 7.863 0.001 . 2 . . . . 18 NH2 HN1 . 11539 1 113 . 1 1 18 18 NH2 HN2 H 1 7.278 0.003 . 2 . . . . 18 NH2 HN2 . 11539 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 68 11539 1 1 69 11539 1 1 70 11539 1 1 73 11539 1 1 74 11539 1 1 75 11539 1 stop_ save_