################################### # 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 27390 _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 NOESY' . . . 27390 1 2 '2D 1H-1H TOCSY' . . . 27390 1 3 '2D 1H-13C HSQC' . . . 27390 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 PCA H H 1 7.779 0.000 . 1 . . . . . 1 PCA H . 27390 1 2 . 1 1 1 1 PCA HA H 1 4.243 0.000 . 1 . . . . . 1 PCA HA . 27390 1 3 . 1 1 2 2 ARG H H 1 8.321 0.001 . 1 . . . . . 2 ARG H . 27390 1 4 . 1 1 2 2 ARG HA H 1 4.185 0.003 . 1 . . . . . 2 ARG HA . 27390 1 5 . 1 1 2 2 ARG HB2 H 1 1.707 0.002 . 2 . . . . . 2 ARG HB2 . 27390 1 6 . 1 1 2 2 ARG HB3 H 1 1.642 0.001 . 2 . . . . . 2 ARG HB3 . 27390 1 7 . 1 1 2 2 ARG HG2 H 1 1.525 0.000 . 2 . . . . . 2 ARG HG2 . 27390 1 8 . 1 1 2 2 ARG HG3 H 1 1.482 0.002 . 2 . . . . . 2 ARG HG3 . 27390 1 9 . 1 1 2 2 ARG HD2 H 1 3.062 0.002 . 1 . . . . . 2 ARG HD2 . 27390 1 10 . 1 1 2 2 ARG HD3 H 1 3.062 0.002 . 1 . . . . . 2 ARG HD3 . 27390 1 11 . 1 1 2 2 ARG HE H 1 7.076 0.000 . 1 . . . . . 2 ARG HE . 27390 1 12 . 1 1 3 3 LEU H H 1 8.377 0.004 . 1 . . . . . 3 LEU H . 27390 1 13 . 1 1 3 3 LEU HA H 1 4.283 0.002 . 1 . . . . . 3 LEU HA . 27390 1 14 . 1 1 3 3 LEU HB2 H 1 1.449 0.003 . 2 . . . . . 3 LEU HB2 . 27390 1 15 . 1 1 3 3 LEU HB3 H 1 1.476 0.000 . 2 . . . . . 3 LEU HB3 . 27390 1 16 . 1 1 3 3 LEU HG H 1 1.550 0.001 . 1 . . . . . 3 LEU HG . 27390 1 17 . 1 1 3 3 LEU HD11 H 1 0.783 0.000 . 2 . . . . . 3 LEU HD11 . 27390 1 18 . 1 1 3 3 LEU HD12 H 1 0.783 0.000 . 2 . . . . . 3 LEU HD12 . 27390 1 19 . 1 1 3 3 LEU HD13 H 1 0.783 0.000 . 2 . . . . . 3 LEU HD13 . 27390 1 20 . 1 1 3 3 LEU HD21 H 1 0.722 0.001 . 2 . . . . . 3 LEU HD21 . 27390 1 21 . 1 1 3 3 LEU HD22 H 1 0.722 0.001 . 2 . . . . . 3 LEU HD22 . 27390 1 22 . 1 1 3 3 LEU HD23 H 1 0.722 0.001 . 2 . . . . . 3 LEU HD23 . 27390 1 23 . 1 1 4 4 CYS H H 1 8.422 0.001 . 1 . . . . . 4 CYS H . 27390 1 24 . 1 1 4 4 CYS HA H 1 4.534 0.001 . 1 . . . . . 4 CYS HA . 27390 1 25 . 1 1 4 4 CYS HB2 H 1 3.144 0.000 . 2 . . . . . 4 CYS HB2 . 27390 1 26 . 1 1 4 4 CYS HB3 H 1 3.138 0.006 . 2 . . . . . 4 CYS HB3 . 27390 1 27 . 1 1 5 5 CYS H H 1 8.290 0.001 . 1 . . . . . 5 CYS H . 27390 1 28 . 1 1 5 5 CYS HA H 1 4.586 0.001 . 1 . . . . . 5 CYS HA . 27390 1 29 . 1 1 5 5 CYS HB2 H 1 3.172 0.000 . 2 . . . . . 5 CYS HB2 . 27390 1 30 . 1 1 5 5 CYS HB3 H 1 3.117 0.003 . 2 . . . . . 5 CYS HB3 . 27390 1 31 . 1 1 6 6 GLY H H 1 8.133 0.001 . 1 . . . . . 6 GLY H . 27390 1 32 . 1 1 6 6 GLY HA2 H 1 3.681 0.000 . 2 . . . . . 6 GLY HA2 . 27390 1 33 . 1 1 6 6 GLY HA3 H 1 3.782 0.000 . 2 . . . . . 6 GLY HA3 . 27390 1 34 . 1 1 7 7 PHE H H 1 7.990 0.001 . 1 . . . . . 7 PHE H . 27390 1 35 . 1 1 7 7 PHE HA H 1 4.728 0.001 . 1 . . . . . 7 PHE HA . 27390 1 36 . 1 1 7 7 PHE HB2 H 1 2.792 0.003 . 2 . . . . . 7 PHE HB2 . 27390 1 37 . 1 1 7 7 PHE HB3 H 1 2.984 0.003 . 2 . . . . . 7 PHE HB3 . 27390 1 38 . 1 1 7 7 PHE HD1 H 1 7.130 0.000 . 1 . . . . . 7 PHE HD1 . 27390 1 39 . 1 1 7 7 PHE HD2 H 1 7.130 0.000 . 1 . . . . . 7 PHE HD2 . 27390 1 40 . 1 1 8 8 HYP HA H 1 4.466 0.003 . 1 . . . . . 8 HYP HA . 27390 1 41 . 1 1 8 8 HYP HB2 H 1 2.215 0.000 . 2 . . . . . 8 HYP HB2 . 27390 1 42 . 1 1 8 8 HYP HB3 H 1 1.932 0.000 . 2 . . . . . 8 HYP HB3 . 27390 1 43 . 1 1 8 8 HYP HG H 1 4.475 0.003 . 1 . . . . . 8 HYP HG . 27390 1 44 . 1 1 8 8 HYP HD22 H 1 3.735 0.005 . 2 . . . . . 8 HYP HD22 . 27390 1 45 . 1 1 8 8 HYP HD23 H 1 3.603 0.025 . 2 . . . . . 8 HYP HD23 . 27390 1 46 . 1 1 9 9 LYS H H 1 8.492 0.001 . 1 . . . . . 9 LYS H . 27390 1 47 . 1 1 9 9 LYS HA H 1 4.129 0.000 . 1 . . . . . 9 LYS HA . 27390 1 48 . 1 1 9 9 LYS HB2 H 1 1.743 0.005 . 2 . . . . . 9 LYS HB2 . 27390 1 49 . 1 1 9 9 LYS HB3 H 1 1.681 0.005 . 2 . . . . . 9 LYS HB3 . 27390 1 50 . 1 1 9 9 LYS HG2 H 1 1.376 0.014 . 2 . . . . . 9 LYS HG2 . 27390 1 51 . 1 1 9 9 LYS HG3 H 1 1.346 0.014 . 2 . . . . . 9 LYS HG3 . 27390 1 52 . 1 1 9 9 LYS HD2 H 1 1.567 0.005 . 1 . . . . . 9 LYS HD2 . 27390 1 53 . 1 1 9 9 LYS HD3 H 1 1.567 0.005 . 1 . . . . . 9 LYS HD3 . 27390 1 54 . 1 1 9 9 LYS HE2 H 1 2.875 0.005 . 1 . . . . . 9 LYS HE2 . 27390 1 55 . 1 1 9 9 LYS HE3 H 1 2.875 0.005 . 1 . . . . . 9 LYS HE3 . 27390 1 56 . 1 1 9 9 LYS HZ1 H 1 7.421 0.003 . 1 . . . . . 9 LYS HZ1 . 27390 1 57 . 1 1 9 9 LYS HZ2 H 1 7.421 0.003 . 1 . . . . . 9 LYS HZ2 . 27390 1 58 . 1 1 9 9 LYS HZ3 H 1 7.421 0.003 . 1 . . . . . 9 LYS HZ3 . 27390 1 59 . 1 1 10 10 SER H H 1 8.092 0.002 . 1 . . . . . 10 SER H . 27390 1 60 . 1 1 10 10 SER HA H 1 4.257 0.002 . 1 . . . . . 10 SER HA . 27390 1 61 . 1 1 10 10 SER HB2 H 1 3.757 0.000 . 2 . . . . . 10 SER HB2 . 27390 1 62 . 1 1 10 10 SER HB3 H 1 3.722 0.001 . 2 . . . . . 10 SER HB3 . 27390 1 63 . 1 1 11 11 CYS H H 1 8.225 0.001 . 1 . . . . . 11 CYS H . 27390 1 64 . 1 1 11 11 CYS HA H 1 4.583 0.001 . 1 . . . . . 11 CYS HA . 27390 1 65 . 1 1 11 11 CYS HB2 H 1 2.972 0.002 . 2 . . . . . 11 CYS HB2 . 27390 1 66 . 1 1 11 11 CYS HB3 H 1 3.079 0.004 . 2 . . . . . 11 CYS HB3 . 27390 1 67 . 1 1 12 12 ARG H H 1 8.632 0.002 . 1 . . . . . 12 ARG H . 27390 1 68 . 1 1 12 12 ARG HA H 1 4.347 0.001 . 1 . . . . . 12 ARG HA . 27390 1 69 . 1 1 12 12 ARG HB2 H 1 1.868 0.001 . 2 . . . . . 12 ARG HB2 . 27390 1 70 . 1 1 12 12 ARG HB3 H 1 1.590 0.004 . 2 . . . . . 12 ARG HB3 . 27390 1 71 . 1 1 12 12 ARG HG2 H 1 1.492 0.014 . 2 . . . . . 12 ARG HG2 . 27390 1 72 . 1 1 12 12 ARG HG3 H 1 1.521 0.003 . 2 . . . . . 12 ARG HG3 . 27390 1 73 . 1 1 12 12 ARG HD2 H 1 3.075 0.004 . 2 . . . . . 12 ARG HD2 . 27390 1 74 . 1 1 12 12 ARG HD3 H 1 3.075 0.004 . 2 . . . . . 12 ARG HD3 . 27390 1 75 . 1 1 12 12 ARG HE H 1 7.055 0.003 . 1 . . . . . 12 ARG HE . 27390 1 76 . 1 1 13 13 SER H H 1 7.765 0.001 . 1 . . . . . 13 SER H . 27390 1 77 . 1 1 13 13 SER HA H 1 4.410 0.001 . 1 . . . . . 13 SER HA . 27390 1 78 . 1 1 13 13 SER HB2 H 1 3.781 0.001 . 2 . . . . . 13 SER HB2 . 27390 1 79 . 1 1 13 13 SER HB3 H 1 3.906 0.001 . 2 . . . . . 13 SER HB3 . 27390 1 80 . 1 1 14 14 ARG H H 1 8.333 0.001 . 1 . . . . . 14 ARG H . 27390 1 81 . 1 1 14 14 ARG HA H 1 4.046 0.001 . 1 . . . . . 14 ARG HA . 27390 1 82 . 1 1 14 14 ARG HB2 H 1 1.776 0.011 . 2 . . . . . 14 ARG HB2 . 27390 1 83 . 1 1 14 14 ARG HB3 H 1 1.760 0.013 . 2 . . . . . 14 ARG HB3 . 27390 1 84 . 1 1 14 14 ARG HG2 H 1 1.536 0.000 . 1 . . . . . 14 ARG HG2 . 27390 1 85 . 1 1 14 14 ARG HG3 H 1 1.536 0.000 . 1 . . . . . 14 ARG HG3 . 27390 1 86 . 1 1 14 14 ARG HD2 H 1 3.080 0.008 . 1 . . . . . 14 ARG HD2 . 27390 1 87 . 1 1 14 14 ARG HD3 H 1 3.080 0.008 . 1 . . . . . 14 ARG HD3 . 27390 1 88 . 1 1 14 14 ARG HE H 1 7.095 0.003 . 1 . . . . . 14 ARG HE . 27390 1 89 . 1 1 15 15 GLN H H 1 8.099 0.003 . 1 . . . . . 15 GLN H . 27390 1 90 . 1 1 15 15 GLN HA H 1 4.218 0.001 . 1 . . . . . 15 GLN HA . 27390 1 91 . 1 1 15 15 GLN HB2 H 1 1.967 0.001 . 2 . . . . . 15 GLN HB2 . 27390 1 92 . 1 1 15 15 GLN HB3 H 1 1.838 0.005 . 2 . . . . . 15 GLN HB3 . 27390 1 93 . 1 1 15 15 GLN HG2 H 1 2.213 0.002 . 1 . . . . . 15 GLN HG2 . 27390 1 94 . 1 1 15 15 GLN HG3 H 1 2.213 0.002 . 1 . . . . . 15 GLN HG3 . 27390 1 95 . 1 1 16 16 CYS H H 1 7.935 0.004 . 1 . . . . . 16 CYS H . 27390 1 96 . 1 1 16 16 CYS HA H 1 4.437 0.001 . 1 . . . . . 16 CYS HA . 27390 1 97 . 1 1 16 16 CYS HB2 H 1 3.042 0.004 . 2 . . . . . 16 CYS HB2 . 27390 1 98 . 1 1 16 16 CYS HB3 H 1 2.917 0.001 . 2 . . . . . 16 CYS HB3 . 27390 1 99 . 1 1 17 17 LYS H H 1 8.203 0.001 . 1 . . . . . 17 LYS H . 27390 1 100 . 1 1 17 17 LYS HA H 1 4.419 0.002 . 1 . . . . . 17 LYS HA . 27390 1 101 . 1 1 17 17 LYS HB2 H 1 1.642 0.002 . 1 . . . . . 17 LYS HB2 . 27390 1 102 . 1 1 17 17 LYS HB3 H 1 1.642 0.002 . 1 . . . . . 17 LYS HB3 . 27390 1 103 . 1 1 17 17 LYS HG2 H 1 1.319 0.000 . 2 . . . . . 17 LYS HG2 . 27390 1 104 . 1 1 17 17 LYS HG3 H 1 1.256 0.002 . 2 . . . . . 17 LYS HG3 . 27390 1 105 . 1 1 17 17 LYS HD2 H 1 1.570 0.001 . 1 . . . . . 17 LYS HD2 . 27390 1 106 . 1 1 17 17 LYS HD3 H 1 1.570 0.001 . 1 . . . . . 17 LYS HD3 . 27390 1 107 . 1 1 17 17 LYS HE2 H 1 2.817 0.001 . 1 . . . . . 17 LYS HE2 . 27390 1 108 . 1 1 17 17 LYS HE3 H 1 2.817 0.001 . 1 . . . . . 17 LYS HE3 . 27390 1 109 . 1 1 18 18 HYP HA H 1 4.406 0.001 . 1 . . . . . 18 HYP HA . 27390 1 110 . 1 1 18 18 HYP HB2 H 1 2.170 0.002 . 2 . . . . . 18 HYP HB2 . 27390 1 111 . 1 1 18 18 HYP HB3 H 1 1.841 0.006 . 2 . . . . . 18 HYP HB3 . 27390 1 112 . 1 1 18 18 HYP HG H 1 4.472 0.001 . 1 . . . . . 18 HYP HG . 27390 1 113 . 1 1 18 18 HYP HD22 H 1 3.731 0.000 . 2 . . . . . 18 HYP HD22 . 27390 1 114 . 1 1 18 18 HYP HD23 H 1 3.627 0.001 . 2 . . . . . 18 HYP HD23 . 27390 1 115 . 1 1 19 19 HIS H H 1 8.531 0.000 . 1 . . . . . 19 HIS H . 27390 1 116 . 1 1 19 19 HIS HA H 1 4.551 0.000 . 1 . . . . . 19 HIS HA . 27390 1 117 . 1 1 19 19 HIS HB2 H 1 3.101 0.001 . 2 . . . . . 19 HIS HB2 . 27390 1 118 . 1 1 19 19 HIS HB3 H 1 3.056 0.000 . 2 . . . . . 19 HIS HB3 . 27390 1 119 . 1 1 20 20 ARG H H 1 8.439 0.001 . 1 . . . . . 20 ARG H . 27390 1 120 . 1 1 20 20 ARG HA H 1 4.202 0.001 . 1 . . . . . 20 ARG HA . 27390 1 121 . 1 1 20 20 ARG HB2 H 1 1.737 0.001 . 2 . . . . . 20 ARG HB2 . 27390 1 122 . 1 1 20 20 ARG HB3 H 1 1.651 0.000 . 2 . . . . . 20 ARG HB3 . 27390 1 123 . 1 1 20 20 ARG HG2 H 1 1.505 0.007 . 1 . . . . . 20 ARG HG2 . 27390 1 124 . 1 1 20 20 ARG HG3 H 1 1.505 0.007 . 1 . . . . . 20 ARG HG3 . 27390 1 125 . 1 1 20 20 ARG HD2 H 1 3.061 0.008 . 2 . . . . . 20 ARG HD2 . 27390 1 126 . 1 1 20 20 ARG HD3 H 1 3.094 0.009 . 2 . . . . . 20 ARG HD3 . 27390 1 127 . 1 1 20 20 ARG HE H 1 7.060 0.000 . 1 . . . . . 20 ARG HE . 27390 1 128 . 1 1 21 21 CYS H H 1 8.517 0.001 . 1 . . . . . 21 CYS H . 27390 1 129 . 1 1 21 21 CYS HA H 1 4.656 0.001 . 1 . . . . . 21 CYS HA . 27390 1 130 . 1 1 21 21 CYS HB2 H 1 3.148 0.000 . 2 . . . . . 21 CYS HB2 . 27390 1 131 . 1 1 21 21 CYS HB3 H 1 3.098 0.001 . 2 . . . . . 21 CYS HB3 . 27390 1 132 . 1 1 22 22 CYS H H 1 8.221 0.000 . 1 . . . . . 22 CYS H . 27390 1 133 . 1 1 22 22 CYS HA H 1 4.526 0.000 . 1 . . . . . 22 CYS HA . 27390 1 134 . 1 1 22 22 CYS HB2 H 1 3.138 0.012 . 2 . . . . . 22 CYS HB2 . 27390 1 135 . 1 1 22 22 CYS HB3 H 1 3.254 0.005 . 2 . . . . . 22 CYS HB3 . 27390 1 stop_ save_