################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6714 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 TOCSY' 1 $sample_1 . 6714 1 2 '2D NOESY' 1 $sample_1 . 6714 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 GLU HA H 1 4.151 0.001 . . . . . . . . . . 6714 1 2 . 1 1 1 1 GLU HB2 H 1 2.180 0.010 . . . . . . . . . . 6714 1 3 . 1 1 1 1 GLU HB3 H 1 2.180 0.010 . . . . . . . . . . 6714 1 4 . 1 1 1 1 GLU HG2 H 1 2.531 0.001 . . . . . . . . . . 6714 1 5 . 1 1 1 1 GLU HG3 H 1 2.531 0.001 . . . . . . . . . . 6714 1 6 . 1 1 2 2 MET H H 1 9.227 0.001 . . . . . . . . . . 6714 1 7 . 1 1 2 2 MET HA H 1 4.541 0.010 . . . . . . . . . . 6714 1 8 . 1 1 2 2 MET HB2 H 1 2.168 0.004 . . . . . . . . . . 6714 1 9 . 1 1 2 2 MET HB3 H 1 2.168 0.004 . . . . . . . . . . 6714 1 10 . 1 1 2 2 MET HG2 H 1 2.662 0.010 . . . . . . . . . . 6714 1 11 . 1 1 2 2 MET HG3 H 1 2.662 0.010 . . . . . . . . . . 6714 1 12 . 1 1 3 3 ARG H H 1 8.908 0.002 . . . . . . . . . . 6714 1 13 . 1 1 3 3 ARG HA H 1 4.331 0.010 . . . . . . . . . . 6714 1 14 . 1 1 3 3 ARG HB2 H 1 1.781 0.002 . 1 . . . . . . . . 6714 1 15 . 1 1 3 3 ARG HB3 H 1 1.915 0.001 . 1 . . . . . . . . 6714 1 16 . 1 1 3 3 ARG HG2 H 1 1.687 0.010 . . . . . . . . . . 6714 1 17 . 1 1 3 3 ARG HG3 H 1 1.687 0.010 . . . . . . . . . . 6714 1 18 . 1 1 3 3 ARG HD2 H 1 3.251 0.010 . . . . . . . . . . 6714 1 19 . 1 1 3 3 ARG HD3 H 1 3.251 0.010 . . . . . . . . . . 6714 1 20 . 1 1 3 3 ARG HE H 1 7.560 0.002 . . . . . . . . . . 6714 1 21 . 1 1 4 4 LEU H H 1 8.697 0.003 . . . . . . . . . . 6714 1 22 . 1 1 4 4 LEU HA H 1 4.221 0.004 . . . . . . . . . . 6714 1 23 . 1 1 4 4 LEU HB2 H 1 1.820 0.010 . . . . . . . . . . 6714 1 24 . 1 1 4 4 LEU HB3 H 1 1.820 0.010 . . . . . . . . . . 6714 1 25 . 1 1 4 4 LEU HG H 1 1.677 0.010 . . . . . . . . . . 6714 1 26 . 1 1 4 4 LEU HD11 H 1 0.992 0.001 . 1 . . . . . . . . 6714 1 27 . 1 1 4 4 LEU HD12 H 1 0.992 0.001 . 1 . . . . . . . . 6714 1 28 . 1 1 4 4 LEU HD13 H 1 0.992 0.001 . 1 . . . . . . . . 6714 1 29 . 1 1 4 4 LEU HD21 H 1 0.914 0.001 . 1 . . . . . . . . 6714 1 30 . 1 1 4 4 LEU HD22 H 1 0.914 0.001 . 1 . . . . . . . . 6714 1 31 . 1 1 4 4 LEU HD23 H 1 0.914 0.001 . 1 . . . . . . . . 6714 1 32 . 1 1 5 5 SER H H 1 8.332 0.003 . . . . . . . . . . 6714 1 33 . 1 1 5 5 SER HA H 1 4.143 0.005 . . . . . . . . . . 6714 1 34 . 1 1 5 5 SER HB2 H 1 4.023 0.005 . . . . . . . . . . 6714 1 35 . 1 1 5 5 SER HB3 H 1 4.023 0.005 . . . . . . . . . . 6714 1 36 . 1 1 6 6 LYS H H 1 7.742 0.002 . . . . . . . . . . 6714 1 37 . 1 1 6 6 LYS HA H 1 4.034 0.002 . . . . . . . . . . 6714 1 38 . 1 1 6 6 LYS HB2 H 1 1.860 0.010 . . . . . . . . . . 6714 1 39 . 1 1 6 6 LYS HB3 H 1 1.860 0.010 . . . . . . . . . . 6714 1 40 . 1 1 6 6 LYS HG2 H 1 1.390 0.005 . . . . . . . . . . 6714 1 41 . 1 1 6 6 LYS HG3 H 1 1.390 0.005 . . . . . . . . . . 6714 1 42 . 1 1 6 6 LYS HD2 H 1 1.678 0.008 . . . . . . . . . . 6714 1 43 . 1 1 6 6 LYS HD3 H 1 1.678 0.008 . . . . . . . . . . 6714 1 44 . 1 1 6 6 LYS HE2 H 1 2.977 0.010 . . . . . . . . . . 6714 1 45 . 1 1 6 6 LYS HE3 H 1 2.977 0.010 . . . . . . . . . . 6714 1 46 . 1 1 6 6 LYS HZ1 H 1 7.578 0.010 . . . . . . . . . . 6714 1 47 . 1 1 6 6 LYS HZ2 H 1 7.578 0.010 . . . . . . . . . . 6714 1 48 . 1 1 6 6 LYS HZ3 H 1 7.578 0.010 . . . . . . . . . . 6714 1 49 . 1 1 7 7 PHE H H 1 7.964 0.007 . . . . . . . . . . 6714 1 50 . 1 1 7 7 PHE HA H 1 4.385 0.007 . . . . . . . . . . 6714 1 51 . 1 1 7 7 PHE HB2 H 1 3.220 0.010 . 1 . . . . . . . . 6714 1 52 . 1 1 7 7 PHE HB3 H 1 3.139 0.004 . 1 . . . . . . . . 6714 1 53 . 1 1 7 7 PHE HD1 H 1 7.067 0.010 . . . . . . . . . . 6714 1 54 . 1 1 7 7 PHE HD2 H 1 7.067 0.010 . . . . . . . . . . 6714 1 55 . 1 1 7 7 PHE HE1 H 1 7.125 0.010 . . . . . . . . . . 6714 1 56 . 1 1 7 7 PHE HE2 H 1 7.125 0.010 . . . . . . . . . . 6714 1 57 . 1 1 8 8 PHE H H 1 8.329 0.002 . . . . . . . . . . 6714 1 58 . 1 1 8 8 PHE HA H 1 4.218 0.003 . . . . . . . . . . 6714 1 59 . 1 1 8 8 PHE HB2 H 1 3.212 0.001 . . . . . . . . . . 6714 1 60 . 1 1 8 8 PHE HB3 H 1 3.212 0.001 . . . . . . . . . . 6714 1 61 . 1 1 8 8 PHE HD1 H 1 7.255 0.010 . . . . . . . . . . 6714 1 62 . 1 1 8 8 PHE HD2 H 1 7.255 0.010 . . . . . . . . . . 6714 1 63 . 1 1 8 8 PHE HE1 H 1 7.181 0.010 . . . . . . . . . . 6714 1 64 . 1 1 8 8 PHE HE2 H 1 7.181 0.010 . . . . . . . . . . 6714 1 65 . 1 1 9 9 ARG H H 1 8.360 0.005 . . . . . . . . . . 6714 1 66 . 1 1 9 9 ARG HA H 1 3.896 0.004 . . . . . . . . . . 6714 1 67 . 1 1 9 9 ARG HB2 H 1 1.964 0.004 . . . . . . . . . . 6714 1 68 . 1 1 9 9 ARG HB3 H 1 1.964 0.004 . . . . . . . . . . 6714 1 69 . 1 1 9 9 ARG HG2 H 1 1.671 0.008 . . . . . . . . . . 6714 1 70 . 1 1 9 9 ARG HG3 H 1 1.671 0.008 . . . . . . . . . . 6714 1 71 . 1 1 9 9 ARG HD2 H 1 3.233 0.010 . . . . . . . . . . 6714 1 72 . 1 1 9 9 ARG HD3 H 1 3.233 0.010 . . . . . . . . . . 6714 1 73 . 1 1 9 9 ARG HE H 1 7.487 0.002 . . . . . . . . . . 6714 1 74 . 1 1 10 10 ASP H H 1 8.358 0.002 . . . . . . . . . . 6714 1 75 . 1 1 10 10 ASP HA H 1 4.394 0.010 . . . . . . . . . . 6714 1 76 . 1 1 10 10 ASP HB2 H 1 2.925 0.005 . 1 . . . . . . . . 6714 1 77 . 1 1 10 10 ASP HB3 H 1 2.665 0.004 . 1 . . . . . . . . 6714 1 78 . 1 1 11 11 PHE H H 1 8.055 0.005 . . . . . . . . . . 6714 1 79 . 1 1 11 11 PHE HA H 1 4.273 0.005 . . . . . . . . . . 6714 1 80 . 1 1 11 11 PHE HB2 H 1 2.822 0.001 . . . . . . . . . . 6714 1 81 . 1 1 11 11 PHE HB3 H 1 3.009 0.004 . . . . . . . . . . 6714 1 82 . 1 1 11 11 PHE HD1 H 1 7.119 0.004 . . . . . . . . . . 6714 1 83 . 1 1 11 11 PHE HD2 H 1 7.119 0.004 . . . . . . . . . . 6714 1 84 . 1 1 11 11 PHE HE1 H 1 7.255 0.002 . . . . . . . . . . 6714 1 85 . 1 1 11 11 PHE HE2 H 1 7.255 0.002 . . . . . . . . . . 6714 1 86 . 1 1 12 12 ILE H H 1 7.765 0.003 . . . . . . . . . . 6714 1 87 . 1 1 12 12 ILE HA H 1 3.737 0.004 . . . . . . . . . . 6714 1 88 . 1 1 12 12 ILE HB H 1 1.970 0.010 . . . . . . . . . . 6714 1 89 . 1 1 12 12 ILE HG12 H 1 1.517 0.010 . . . . . . . . . . 6714 1 90 . 1 1 12 12 ILE HG13 H 1 1.517 0.010 . . . . . . . . . . 6714 1 91 . 1 1 12 12 ILE HG21 H 1 0.855 0.010 . 4 . . . . . . . . 6714 1 92 . 1 1 12 12 ILE HG22 H 1 0.855 0.010 . 4 . . . . . . . . 6714 1 93 . 1 1 12 12 ILE HG23 H 1 0.855 0.010 . 4 . . . . . . . . 6714 1 94 . 1 1 12 12 ILE HD11 H 1 0.806 0.002 . 4 . . . . . . . . 6714 1 95 . 1 1 12 12 ILE HD12 H 1 0.806 0.002 . 4 . . . . . . . . 6714 1 96 . 1 1 12 12 ILE HD13 H 1 0.806 0.002 . 4 . . . . . . . . 6714 1 97 . 1 1 13 13 LEU H H 1 7.982 0.003 . . . . . . . . . . 6714 1 98 . 1 1 13 13 LEU HA H 1 4.112 0.002 . . . . . . . . . . 6714 1 99 . 1 1 13 13 LEU HB2 H 1 1.592 0.003 . 1 . . . . . . . . 6714 1 100 . 1 1 13 13 LEU HB3 H 1 1.826 0.003 . 1 . . . . . . . . 6714 1 101 . 1 1 13 13 LEU HG H 1 1.688 0.002 . . . . . . . . . . 6714 1 102 . 1 1 13 13 LEU HD11 H 1 0.935 0.003 . 1 . . . . . . . . 6714 1 103 . 1 1 13 13 LEU HD12 H 1 0.935 0.003 . 1 . . . . . . . . 6714 1 104 . 1 1 13 13 LEU HD13 H 1 0.935 0.003 . 1 . . . . . . . . 6714 1 105 . 1 1 13 13 LEU HD21 H 1 0.885 0.002 . 1 . . . . . . . . 6714 1 106 . 1 1 13 13 LEU HD22 H 1 0.885 0.002 . 1 . . . . . . . . 6714 1 107 . 1 1 13 13 LEU HD23 H 1 0.885 0.002 . 1 . . . . . . . . 6714 1 108 . 1 1 14 14 GLN H H 1 7.693 0.005 . . . . . . . . . . 6714 1 109 . 1 1 14 14 GLN HA H 1 4.200 0.001 . . . . . . . . . . 6714 1 110 . 1 1 14 14 GLN HB2 H 1 2.102 0.010 . 1 . . . . . . . . 6714 1 111 . 1 1 14 14 GLN HB3 H 1 2.015 0.003 . 1 . . . . . . . . 6714 1 112 . 1 1 14 14 GLN HG2 H 1 2.384 0.004 . 1 . . . . . . . . 6714 1 113 . 1 1 14 14 GLN HG3 H 1 2.338 0.003 . 1 . . . . . . . . 6714 1 114 . 1 1 14 14 GLN HE21 H 1 6.817 0.007 . 1 . . . . . . . . 6714 1 115 . 1 1 14 14 GLN HE22 H 1 7.408 0.006 . 1 . . . . . . . . 6714 1 116 . 1 1 15 15 ARG H H 1 7.623 0.002 . . . . . . . . . . 6714 1 117 . 1 1 15 15 ARG HA H 1 4.171 0.002 . . . . . . . . . . 6714 1 118 . 1 1 15 15 ARG HB2 H 1 1.684 0.001 . 1 . . . . . . . . 6714 1 119 . 1 1 15 15 ARG HB3 H 1 1.824 0.002 . 1 . . . . . . . . 6714 1 120 . 1 1 15 15 ARG HG2 H 1 1.491 0.005 . 1 . . . . . . . . 6714 1 121 . 1 1 15 15 ARG HG3 H 1 1.551 0.002 . 1 . . . . . . . . 6714 1 122 . 1 1 15 15 ARG HD2 H 1 3.021 0.010 . . . . . . . . . . 6714 1 123 . 1 1 15 15 ARG HD3 H 1 3.021 0.010 . . . . . . . . . . 6714 1 124 . 1 1 15 15 ARG HE H 1 7.482 0.001 . . . . . . . . . . 6714 1 125 . 1 1 16 16 LYS H H 1 8.069 0.009 . . . . . . . . . . 6714 1 126 . 1 1 16 16 LYS HA H 1 4.284 0.003 . . . . . . . . . . 6714 1 127 . 1 1 16 16 LYS HB2 H 1 1.759 0.004 . . . . . . . . . . 6714 1 128 . 1 1 16 16 LYS HB3 H 1 1.759 0.004 . . . . . . . . . . 6714 1 129 . 1 1 16 16 LYS HG2 H 1 1.450 0.012 . . . . . . . . . . 6714 1 130 . 1 1 16 16 LYS HG3 H 1 1.450 0.012 . . . . . . . . . . 6714 1 131 . 1 1 16 16 LYS HD2 H 1 1.861 0.002 . . . . . . . . . . 6714 1 132 . 1 1 16 16 LYS HD3 H 1 1.861 0.002 . . . . . . . . . . 6714 1 133 . 1 1 16 16 LYS HE2 H 1 2.981 0.010 . . . . . . . . . . 6714 1 134 . 1 1 16 16 LYS HE3 H 1 2.981 0.010 . . . . . . . . . . 6714 1 135 . 1 1 17 17 LYS H H 1 8.206 0.005 . . . . . . . . . . 6714 1 136 . 1 1 17 17 LYS HA H 1 4.253 0.006 . . . . . . . . . . 6714 1 137 . 1 1 17 17 LYS HB2 H 1 1.771 0.007 . . . . . . . . . . 6714 1 138 . 1 1 17 17 LYS HB3 H 1 1.771 0.007 . . . . . . . . . . 6714 1 139 . 1 1 17 17 LYS HG2 H 1 1.440 0.002 . . . . . . . . . . 6714 1 140 . 1 1 17 17 LYS HG3 H 1 1.440 0.002 . . . . . . . . . . 6714 1 141 . 1 1 17 17 LYS HD2 H 1 1.871 0.002 . . . . . . . . . . 6714 1 142 . 1 1 17 17 LYS HD3 H 1 1.871 0.002 . . . . . . . . . . 6714 1 143 . 1 1 17 17 LYS HE2 H 1 2.981 0.010 . . . . . . . . . . 6714 1 144 . 1 1 17 17 LYS HE3 H 1 2.981 0.010 . . . . . . . . . . 6714 1 stop_ save_