################################### # 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 17240 _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' . . . 17240 1 2 '2D 1H-1H NOESY' . . . 17240 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 GLY HA2 H 1 3.936 0.000 1 1 . . . . 1 GLY HA2 . 17240 1 2 . 1 1 1 1 GLY HA3 H 1 3.936 0.000 1 1 . . . . 1 GLY HA3 . 17240 1 3 . 1 1 2 2 LEU H H 1 9.317 0.003 10 1 . . . . 2 LEU H . 17240 1 4 . 1 1 2 2 LEU HA H 1 4.120 0.002 5 1 . . . . 2 LEU HA . 17240 1 5 . 1 1 2 2 LEU HB2 H 1 1.710 0.001 5 1 . . . . 2 LEU HB2 . 17240 1 6 . 1 1 2 2 LEU HB3 H 1 1.564 0.003 4 1 . . . . 2 LEU HB3 . 17240 1 7 . 1 1 2 2 LEU HD11 H 1 0.942 0.000 5 2 . . . . 2 LEU HD11 . 17240 1 8 . 1 1 2 2 LEU HD12 H 1 0.942 0.000 5 2 . . . . 2 LEU HD12 . 17240 1 9 . 1 1 2 2 LEU HD13 H 1 0.942 0.000 5 2 . . . . 2 LEU HD13 . 17240 1 10 . 1 1 2 2 LEU HD21 H 1 0.854 0.002 4 2 . . . . 2 LEU HD21 . 17240 1 11 . 1 1 2 2 LEU HD22 H 1 0.854 0.002 4 2 . . . . 2 LEU HD22 . 17240 1 12 . 1 1 2 2 LEU HD23 H 1 0.854 0.002 4 2 . . . . 2 LEU HD23 . 17240 1 13 . 1 1 3 3 PHE H H 1 8.989 0.002 21 1 . . . . 3 PHE H . 17240 1 14 . 1 1 3 3 PHE HA H 1 4.218 0.005 8 1 . . . . 3 PHE HA . 17240 1 15 . 1 1 3 3 PHE HB2 H 1 3.133 0.003 8 1 . . . . 3 PHE HB2 . 17240 1 16 . 1 1 3 3 PHE HB3 H 1 3.214 0.002 8 1 . . . . 3 PHE HB3 . 17240 1 17 . 1 1 3 3 PHE HD1 H 1 7.257 0.001 5 3 . . . . 3 PHE HD1 . 17240 1 18 . 1 1 3 3 PHE HD2 H 1 7.257 0.001 5 3 . . . . 3 PHE HD2 . 17240 1 19 . 1 1 4 4 GLY H H 1 8.514 0.002 9 1 . . . . 4 GLY H . 17240 1 20 . 1 1 4 4 GLY HA2 H 1 4.019 0.002 2 1 . . . . 4 GLY HA2 . 17240 1 21 . 1 1 4 4 GLY HA3 H 1 3.753 0.010 4 1 . . . . 4 GLY HA3 . 17240 1 22 . 1 1 5 5 ALA H H 1 8.184 0.002 9 1 . . . . 5 ALA H . 17240 1 23 . 1 1 5 5 ALA HA H 1 4.273 0.006 4 1 . . . . 5 ALA HA . 17240 1 24 . 1 1 5 5 ALA HB1 H 1 1.559 0.002 11 1 . . . . 5 ALA HB1 . 17240 1 25 . 1 1 5 5 ALA HB2 H 1 1.559 0.002 11 1 . . . . 5 ALA HB2 . 17240 1 26 . 1 1 5 5 ALA HB3 H 1 1.559 0.002 11 1 . . . . 5 ALA HB3 . 17240 1 27 . 1 1 6 6 ILE H H 1 8.221 0.010 12 1 . . . . 6 ILE H . 17240 1 28 . 1 1 6 6 ILE HA H 1 3.771 0.003 11 1 . . . . 6 ILE HA . 17240 1 29 . 1 1 6 6 ILE HB H 1 1.987 0.003 6 1 . . . . 6 ILE HB . 17240 1 30 . 1 1 6 6 ILE HD11 H 1 0.844 0.002 5 1 . . . . 6 ILE HD11 . 17240 1 31 . 1 1 6 6 ILE HD12 H 1 0.844 0.002 5 1 . . . . 6 ILE HD12 . 17240 1 32 . 1 1 6 6 ILE HD13 H 1 0.844 0.002 5 1 . . . . 6 ILE HD13 . 17240 1 33 . 1 1 6 6 ILE HG12 H 1 1.063 0.000 3 2 . . . . 6 ILE HG12 . 17240 1 34 . 1 1 6 6 ILE HG13 H 1 1.063 0.000 3 2 . . . . 6 ILE HG13 . 17240 1 35 . 1 1 6 6 ILE HG21 H 1 0.946 0.000 1 1 . . . . 6 ILE HG21 . 17240 1 36 . 1 1 6 6 ILE HG22 H 1 0.946 0.000 1 1 . . . . 6 ILE HG22 . 17240 1 37 . 1 1 6 6 ILE HG23 H 1 0.946 0.000 1 1 . . . . 6 ILE HG23 . 17240 1 38 . 1 1 7 7 ALA H H 1 8.620 0.004 16 1 . . . . 7 ALA H . 17240 1 39 . 1 1 7 7 ALA HA H 1 3.903 0.002 6 1 . . . . 7 ALA HA . 17240 1 40 . 1 1 7 7 ALA HB1 H 1 1.341 0.002 10 1 . . . . 7 ALA HB1 . 17240 1 41 . 1 1 7 7 ALA HB2 H 1 1.341 0.002 10 1 . . . . 7 ALA HB2 . 17240 1 42 . 1 1 7 7 ALA HB3 H 1 1.341 0.002 10 1 . . . . 7 ALA HB3 . 17240 1 43 . 1 1 8 8 GLY H H 1 8.242 0.004 7 1 . . . . 8 GLY H . 17240 1 44 . 1 1 8 8 GLY HA2 H 1 3.867 0.000 1 1 . . . . 8 GLY HA2 . 17240 1 45 . 1 1 8 8 GLY HA3 H 1 3.914 0.000 1 1 . . . . 8 GLY HA3 . 17240 1 46 . 1 1 9 9 PHE H H 1 7.927 0.002 9 1 . . . . 9 PHE H . 17240 1 47 . 1 1 9 9 PHE HA H 1 4.409 0.001 2 1 . . . . 9 PHE HA . 17240 1 48 . 1 1 9 9 PHE HB2 H 1 3.314 0.002 8 1 . . . . 9 PHE HB2 . 17240 1 49 . 1 1 9 9 PHE HB3 H 1 3.314 0.002 8 1 . . . . 9 PHE HB3 . 17240 1 50 . 1 1 9 9 PHE HD1 H 1 7.257 0.000 8 3 . . . . 9 PHE HD1 . 17240 1 51 . 1 1 9 9 PHE HD2 H 1 7.257 0.000 8 3 . . . . 9 PHE HD2 . 17240 1 52 . 1 1 10 10 ILE H H 1 8.412 0.003 13 1 . . . . 10 ILE H . 17240 1 53 . 1 1 10 10 ILE HA H 1 3.623 0.003 11 1 . . . . 10 ILE HA . 17240 1 54 . 1 1 10 10 ILE HB H 1 1.994 0.000 1 1 . . . . 10 ILE HB . 17240 1 55 . 1 1 10 10 ILE HD11 H 1 0.887 0.001 4 1 . . . . 10 ILE HD11 . 17240 1 56 . 1 1 10 10 ILE HD12 H 1 0.887 0.001 4 1 . . . . 10 ILE HD12 . 17240 1 57 . 1 1 10 10 ILE HD13 H 1 0.887 0.001 4 1 . . . . 10 ILE HD13 . 17240 1 58 . 1 1 10 10 ILE HG12 H 1 0.952 0.000 4 1 . . . . 10 ILE HG12 . 17240 1 59 . 1 1 10 10 ILE HG13 H 1 0.952 0.000 4 1 . . . . 10 ILE HG13 . 17240 1 60 . 1 1 11 11 GLU H H 1 8.603 0.003 8 1 . . . . 11 GLU H . 17240 1 61 . 1 1 11 11 GLU HA H 1 3.977 0.001 4 1 . . . . 11 GLU HA . 17240 1 62 . 1 1 11 11 GLU HB2 H 1 2.066 0.003 4 1 . . . . 11 GLU HB2 . 17240 1 63 . 1 1 11 11 GLU HB3 H 1 2.185 0.002 3 1 . . . . 11 GLU HB3 . 17240 1 64 . 1 1 11 11 GLU HG2 H 1 2.393 0.000 2 1 . . . . 11 GLU HG2 . 17240 1 65 . 1 1 11 11 GLU HG3 H 1 2.558 0.003 2 1 . . . . 11 GLU HG3 . 17240 1 66 . 1 1 12 12 ASN H H 1 8.035 0.001 4 1 . . . . 12 ASN H . 17240 1 67 . 1 1 12 12 ASN HA H 1 4.459 0.000 4 1 . . . . 12 ASN HA . 17240 1 68 . 1 1 12 12 ASN HB2 H 1 2.866 0.002 4 1 . . . . 12 ASN HB2 . 17240 1 69 . 1 1 12 12 ASN HB3 H 1 2.732 0.004 3 1 . . . . 12 ASN HB3 . 17240 1 70 . 1 1 12 12 ASN HD21 H 1 7.707 0.001 3 1 . . . . 12 ASN HD21 . 17240 1 71 . 1 1 12 12 ASN HD22 H 1 6.848 0.003 3 1 . . . . 12 ASN HD22 . 17240 1 72 . 1 1 13 13 ALA H H 1 8.132 0.002 8 1 . . . . 13 ALA H . 17240 1 73 . 1 1 13 13 ALA HA H 1 4.072 0.003 5 1 . . . . 13 ALA HA . 17240 1 74 . 1 1 13 13 ALA HB1 H 1 1.292 0.003 12 1 . . . . 13 ALA HB1 . 17240 1 75 . 1 1 13 13 ALA HB2 H 1 1.292 0.003 12 1 . . . . 13 ALA HB2 . 17240 1 76 . 1 1 13 13 ALA HB3 H 1 1.292 0.003 12 1 . . . . 13 ALA HB3 . 17240 1 77 . 1 1 14 14 TRP H H 1 8.551 0.003 9 1 . . . . 14 TRP H . 17240 1 78 . 1 1 14 14 TRP HA H 1 4.343 0.005 2 1 . . . . 14 TRP HA . 17240 1 79 . 1 1 14 14 TRP HD1 H 1 7.160 0.003 13 1 . . . . 14 TRP HD1 . 17240 1 80 . 1 1 14 14 TRP HE1 H 1 10.459 0.031 5 1 . . . . 14 TRP HE1 . 17240 1 81 . 1 1 14 14 TRP HE3 H 1 7.603 0.002 5 1 . . . . 14 TRP HE3 . 17240 1 82 . 1 1 14 14 TRP HH2 H 1 7.071 0.010 7 1 . . . . 14 TRP HH2 . 17240 1 83 . 1 1 14 14 TRP HZ2 H 1 7.442 0.004 16 1 . . . . 14 TRP HZ2 . 17240 1 84 . 1 1 14 14 TRP HZ3 H 1 6.932 0.004 7 1 . . . . 14 TRP HZ3 . 17240 1 85 . 1 1 15 15 GLU H H 1 8.233 0.001 4 1 . . . . 15 GLU H . 17240 1 86 . 1 1 15 15 GLU HA H 1 4.459 0.000 1 1 . . . . 15 GLU HA . 17240 1 87 . 1 1 15 15 GLU HB2 H 1 2.123 0.001 2 1 . . . . 15 GLU HB2 . 17240 1 88 . 1 1 15 15 GLU HB3 H 1 2.123 0.001 2 1 . . . . 15 GLU HB3 . 17240 1 89 . 1 1 15 15 GLU HG2 H 1 2.441 0.007 2 1 . . . . 15 GLU HG2 . 17240 1 90 . 1 1 15 15 GLU HG3 H 1 2.569 0.000 1 1 . . . . 15 GLU HG3 . 17240 1 91 . 1 1 16 16 GLY H H 1 7.966 0.003 9 1 . . . . 16 GLY H . 17240 1 92 . 1 1 16 16 GLY HA2 H 1 3.850 0.002 2 1 . . . . 16 GLY HA2 . 17240 1 93 . 1 1 16 16 GLY HA3 H 1 3.931 0.000 2 1 . . . . 16 GLY HA3 . 17240 1 94 . 1 1 17 17 MET H H 1 7.838 0.003 16 1 . . . . 17 MET H . 17240 1 95 . 1 1 17 17 MET HA H 1 4.336 0.000 1 1 . . . . 17 MET HA . 17240 1 96 . 1 1 17 17 MET HB2 H 1 1.999 0.008 4 2 . . . . 17 MET HB2 . 17240 1 97 . 1 1 17 17 MET HB3 H 1 2.043 0.005 4 2 . . . . 17 MET HB3 . 17240 1 98 . 1 1 17 17 MET HG2 H 1 2.508 0.000 2 1 . . . . 17 MET HG2 . 17240 1 99 . 1 1 17 17 MET HG3 H 1 2.575 0.002 4 1 . . . . 17 MET HG3 . 17240 1 100 . 1 1 18 18 ILE H H 1 7.685 0.003 17 1 . . . . 18 ILE H . 17240 1 101 . 1 1 18 18 ILE HA H 1 3.979 0.001 3 1 . . . . 18 ILE HA . 17240 1 102 . 1 1 18 18 ILE HB H 1 1.693 0.004 4 1 . . . . 18 ILE HB . 17240 1 103 . 1 1 18 18 ILE HD11 H 1 0.599 0.003 3 1 . . . . 18 ILE HD11 . 17240 1 104 . 1 1 18 18 ILE HD12 H 1 0.599 0.003 3 1 . . . . 18 ILE HD12 . 17240 1 105 . 1 1 18 18 ILE HD13 H 1 0.599 0.003 3 1 . . . . 18 ILE HD13 . 17240 1 106 . 1 1 18 18 ILE HG12 H 1 1.095 0.001 2 2 . . . . 18 ILE HG12 . 17240 1 107 . 1 1 18 18 ILE HG13 H 1 0.979 0.001 2 2 . . . . 18 ILE HG13 . 17240 1 108 . 1 1 18 18 ILE HG21 H 1 0.644 0.000 1 1 . . . . 18 ILE HG21 . 17240 1 109 . 1 1 18 18 ILE HG22 H 1 0.644 0.000 1 1 . . . . 18 ILE HG22 . 17240 1 110 . 1 1 18 18 ILE HG23 H 1 0.644 0.000 1 1 . . . . 18 ILE HG23 . 17240 1 111 . 1 1 19 19 ASP H H 1 8.114 0.002 8 1 . . . . 19 ASP H . 17240 1 112 . 1 1 19 19 ASP HA H 1 4.570 0.004 2 1 . . . . 19 ASP HA . 17240 1 113 . 1 1 19 19 ASP HB2 H 1 2.687 0.000 1 2 . . . . 19 ASP HB2 . 17240 1 114 . 1 1 19 19 ASP HB3 H 1 2.739 0.000 1 2 . . . . 19 ASP HB3 . 17240 1 115 . 1 1 20 20 GLY H H 1 8.185 0.000 3 1 . . . . 20 GLY H . 17240 1 116 . 1 1 20 20 GLY HA2 H 1 3.958 0.001 2 1 . . . . 20 GLY HA2 . 17240 1 117 . 1 1 20 20 GLY HA3 H 1 3.958 0.001 2 1 . . . . 20 GLY HA3 . 17240 1 stop_ save_