################################### # 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 6954 _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 $sample_1 . 6954 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 3.938 0.001 . 2 . . . . . . . . 6954 1 2 . 1 1 1 1 GLY HA3 H 1 4.014 0.001 . 2 . . . . . . . . 6954 1 3 . 1 1 2 2 LEU HA H 1 4.101 0.004 . 1 . . . . . . . . 6954 1 4 . 1 1 2 2 LEU HG H 1 1.576 0.007 . 1 . . . . . . . . 6954 1 5 . 1 1 2 2 LEU H H 1 9.392 0.016 . 1 . . . . . . . . 6954 1 6 . 1 1 2 2 LEU HB2 H 1 1.702 0.001 . 1 . . . . . . . . 6954 1 7 . 1 1 2 2 LEU HD11 H 1 0.857 0.003 . 1 . . . . . . . . 6954 1 8 . 1 1 2 2 LEU HD12 H 1 0.857 0.003 . 1 . . . . . . . . 6954 1 9 . 1 1 2 2 LEU HD13 H 1 0.857 0.003 . 1 . . . . . . . . 6954 1 10 . 1 1 2 2 LEU HD21 H 1 0.943 0.001 . 1 . . . . . . . . 6954 1 11 . 1 1 2 2 LEU HD22 H 1 0.943 0.001 . 1 . . . . . . . . 6954 1 12 . 1 1 2 2 LEU HD23 H 1 0.943 0.001 . 1 . . . . . . . . 6954 1 13 . 1 1 3 3 PHE HA H 1 4.235 0.003 . 1 . . . . . . . . 6954 1 14 . 1 1 3 3 PHE HB2 H 1 3.209 0.003 . 2 . . . . . . . . 6954 1 15 . 1 1 3 3 PHE HB3 H 1 3.155 0.003 . 2 . . . . . . . . 6954 1 16 . 1 1 3 3 PHE H H 1 8.981 0.002 . 1 . . . . . . . . 6954 1 17 . 1 1 3 3 PHE HD1 H 1 7.275 0.003 . 1 . . . . . . . . 6954 1 18 . 1 1 3 3 PHE HE1 H 1 7.275 0.003 . 1 . . . . . . . . 6954 1 19 . 1 1 4 4 GLY HA2 H 1 3.771 0.003 . 2 . . . . . . . . 6954 1 20 . 1 1 4 4 GLY HA3 H 1 3.788 0.002 . 2 . . . . . . . . 6954 1 21 . 1 1 4 4 GLY H H 1 8.531 0.001 . 1 . . . . . . . . 6954 1 22 . 1 1 5 5 ALA HA H 1 4.267 0.006 . 1 . . . . . . . . 6954 1 23 . 1 1 5 5 ALA H H 1 8.195 0.002 . 1 . . . . . . . . 6954 1 24 . 1 1 5 5 ALA HB1 H 1 1.550 0.001 . 1 . . . . . . . . 6954 1 25 . 1 1 5 5 ALA HB2 H 1 1.550 0.001 . 1 . . . . . . . . 6954 1 26 . 1 1 5 5 ALA HB3 H 1 1.550 0.001 . 1 . . . . . . . . 6954 1 27 . 1 1 6 6 ILE HA H 1 3.778 0.002 . 1 . . . . . . . . 6954 1 28 . 1 1 6 6 ILE HB H 1 1.986 0.002 . 1 . . . . . . . . 6954 1 29 . 1 1 6 6 ILE HG12 H 1 1.898 0.002 . 2 . . . . . . . . 6954 1 30 . 1 1 6 6 ILE HG13 H 1 1.078 0.002 . 2 . . . . . . . . 6954 1 31 . 1 1 6 6 ILE H H 1 8.155 0.004 . 1 . . . . . . . . 6954 1 32 . 1 1 6 6 ILE HD11 H 1 0.845 0.002 . 1 . . . . . . . . 6954 1 33 . 1 1 6 6 ILE HD12 H 1 0.845 0.002 . 1 . . . . . . . . 6954 1 34 . 1 1 6 6 ILE HD13 H 1 0.845 0.002 . 1 . . . . . . . . 6954 1 35 . 1 1 6 6 ILE HG21 H 1 0.947 0.004 . 1 . . . . . . . . 6954 1 36 . 1 1 6 6 ILE HG22 H 1 0.947 0.004 . 1 . . . . . . . . 6954 1 37 . 1 1 6 6 ILE HG23 H 1 0.947 0.004 . 1 . . . . . . . . 6954 1 38 . 1 1 7 7 ALA HA H 1 3.923 0.003 . 1 . . . . . . . . 6954 1 39 . 1 1 7 7 ALA H H 1 8.536 0.003 . 1 . . . . . . . . 6954 1 40 . 1 1 7 7 ALA HB1 H 1 1.373 0.003 . 1 . . . . . . . . 6954 1 41 . 1 1 7 7 ALA HB2 H 1 1.373 0.003 . 1 . . . . . . . . 6954 1 42 . 1 1 7 7 ALA HB3 H 1 1.373 0.003 . 1 . . . . . . . . 6954 1 43 . 1 1 8 8 GLY H H 1 8.202 0.002 . 1 . . . . . . . . 6954 1 44 . 1 1 8 8 GLY HA2 H 1 3.918 0.003 . 1 . . . . . . . . 6954 1 45 . 1 1 8 8 GLY HA3 H 1 3.918 0.003 . 1 . . . . . . . . 6954 1 46 . 1 1 9 9 PHE HA H 1 4.450 0.015 . 1 . . . . . . . . 6954 1 47 . 1 1 9 9 PHE H H 1 7.909 0.002 . 1 . . . . . . . . 6954 1 48 . 1 1 9 9 PHE HB2 H 1 3.303 0.002 . 1 . . . . . . . . 6954 1 49 . 1 1 9 9 PHE HB3 H 1 3.303 0.002 . 1 . . . . . . . . 6954 1 50 . 1 1 9 9 PHE HD1 H 1 7.256 0.001 . 1 . . . . . . . . 6954 1 51 . 1 1 9 9 PHE HE1 H 1 7.256 0.001 . 1 . . . . . . . . 6954 1 52 . 1 1 10 10 ILE HA H 1 3.650 0.003 . 1 . . . . . . . . 6954 1 53 . 1 1 10 10 ILE HB H 1 2.047 0.003 . 1 . . . . . . . . 6954 1 54 . 1 1 10 10 ILE H H 1 8.172 0.004 . 1 . . . . . . . . 6954 1 55 . 1 1 10 10 ILE HD11 H 1 0.886 0.004 . 1 . . . . . . . . 6954 1 56 . 1 1 10 10 ILE HD12 H 1 0.886 0.004 . 1 . . . . . . . . 6954 1 57 . 1 1 10 10 ILE HD13 H 1 0.886 0.004 . 1 . . . . . . . . 6954 1 58 . 1 1 10 10 ILE HG12 H 1 1.281 0.004 . 1 . . . . . . . . 6954 1 59 . 1 1 10 10 ILE HG13 H 1 1.281 0.004 . 1 . . . . . . . . 6954 1 60 . 1 1 10 10 ILE HG21 H 1 0.931 0.005 . 1 . . . . . . . . 6954 1 61 . 1 1 10 10 ILE HG22 H 1 0.931 0.005 . 1 . . . . . . . . 6954 1 62 . 1 1 10 10 ILE HG23 H 1 0.931 0.005 . 1 . . . . . . . . 6954 1 63 . 1 1 11 11 GLU HA H 1 3.991 0.005 . 1 . . . . . . . . 6954 1 64 . 1 1 11 11 GLU HG2 H 1 2.477 0.005 . 2 . . . . . . . . 6954 1 65 . 1 1 11 11 GLU HG3 H 1 2.352 0.003 . 2 . . . . . . . . 6954 1 66 . 1 1 11 11 GLU H H 1 8.395 0.003 . 1 . . . . . . . . 6954 1 67 . 1 1 11 11 GLU HB2 H 1 2.121 0.002 . 1 . . . . . . . . 6954 1 68 . 1 1 11 11 GLU HB3 H 1 2.121 0.002 . 1 . . . . . . . . 6954 1 69 . 1 1 12 12 ASN HA H 1 4.657 0.004 . 1 . . . . . . . . 6954 1 70 . 1 1 12 12 ASN HD21 H 1 6.901 0.001 . 2 . . . . . . . . 6954 1 71 . 1 1 12 12 ASN HD22 H 1 7.659 0.002 . 2 . . . . . . . . 6954 1 72 . 1 1 12 12 ASN H H 1 8.084 0.002 . 1 . . . . . . . . 6954 1 73 . 1 1 12 12 ASN HB2 H 1 2.814 0.003 . 1 . . . . . . . . 6954 1 74 . 1 1 13 13 GLY H H 1 8.178 0.002 . 1 . . . . . . . . 6954 1 75 . 1 1 13 13 GLY HA2 H 1 3.784 0.004 . 1 . . . . . . . . 6954 1 76 . 1 1 13 13 GLY HA3 H 1 3.784 0.004 . 1 . . . . . . . . 6954 1 77 . 1 1 14 14 ALA HA H 1 3.936 0.006 . 1 . . . . . . . . 6954 1 78 . 1 1 14 14 ALA H H 1 8.424 0.002 . 1 . . . . . . . . 6954 1 79 . 1 1 14 14 ALA HB1 H 1 1.379 0.003 . 1 . . . . . . . . 6954 1 80 . 1 1 14 14 ALA HB2 H 1 1.379 0.003 . 1 . . . . . . . . 6954 1 81 . 1 1 14 14 ALA HB3 H 1 1.379 0.003 . 1 . . . . . . . . 6954 1 82 . 1 1 15 15 GLU HA H 1 4.033 0.004 . 1 . . . . . . . . 6954 1 83 . 1 1 15 15 GLU HG2 H 1 2.428 0.004 . 2 . . . . . . . . 6954 1 84 . 1 1 15 15 GLU HG3 H 1 2.345 0.004 . 2 . . . . . . . . 6954 1 85 . 1 1 15 15 GLU H H 1 8.233 0.001 . 1 . . . . . . . . 6954 1 86 . 1 1 15 15 GLU HB2 H 1 2.106 0.012 . 1 . . . . . . . . 6954 1 87 . 1 1 15 15 GLU HB3 H 1 2.106 0.012 . 1 . . . . . . . . 6954 1 88 . 1 1 16 16 GLY H H 1 8.182 0.003 . 1 . . . . . . . . 6954 1 89 . 1 1 16 16 GLY HA2 H 1 3.962 0.003 . 1 . . . . . . . . 6954 1 90 . 1 1 16 16 GLY HA3 H 1 3.962 0.003 . 1 . . . . . . . . 6954 1 91 . 1 1 17 17 MET HA H 1 4.392 0.007 . 1 . . . . . . . . 6954 1 92 . 1 1 17 17 MET HB2 H 1 2.163 0.006 . 2 . . . . . . . . 6954 1 93 . 1 1 17 17 MET HB3 H 1 2.113 0.003 . 2 . . . . . . . . 6954 1 94 . 1 1 17 17 MET HG2 H 1 2.570 0.003 . 2 . . . . . . . . 6954 1 95 . 1 1 17 17 MET HG3 H 1 2.646 0.004 . 2 . . . . . . . . 6954 1 96 . 1 1 17 17 MET H H 1 7.933 0.002 . 1 . . . . . . . . 6954 1 97 . 1 1 18 18 ILE HA H 1 4.146 0.005 . 1 . . . . . . . . 6954 1 98 . 1 1 18 18 ILE HB H 1 1.920 0.004 . 1 . . . . . . . . 6954 1 99 . 1 1 18 18 ILE HG12 H 1 1.542 0.002 . 2 . . . . . . . . 6954 1 100 . 1 1 18 18 ILE HG13 H 1 1.174 0.004 . 2 . . . . . . . . 6954 1 101 . 1 1 18 18 ILE H H 1 7.849 0.002 . 1 . . . . . . . . 6954 1 102 . 1 1 18 18 ILE HD11 H 1 0.861 0.004 . 1 . . . . . . . . 6954 1 103 . 1 1 18 18 ILE HD12 H 1 0.861 0.004 . 1 . . . . . . . . 6954 1 104 . 1 1 18 18 ILE HD13 H 1 0.861 0.004 . 1 . . . . . . . . 6954 1 105 . 1 1 18 18 ILE HG21 H 1 0.921 0.002 . 1 . . . . . . . . 6954 1 106 . 1 1 18 18 ILE HG22 H 1 0.921 0.002 . 1 . . . . . . . . 6954 1 107 . 1 1 18 18 ILE HG23 H 1 0.921 0.002 . 1 . . . . . . . . 6954 1 108 . 1 1 19 19 ASP HA H 1 4.607 0.002 . 1 . . . . . . . . 6954 1 109 . 1 1 19 19 ASP H H 1 8.362 0.003 . 1 . . . . . . . . 6954 1 110 . 1 1 19 19 ASP HB2 H 1 2.735 0.002 . 1 . . . . . . . . 6954 1 111 . 1 1 20 20 GLY H H 1 8.331 0.001 . 1 . . . . . . . . 6954 1 112 . 1 1 20 20 GLY HA2 H 1 3.987 0.003 . 1 . . . . . . . . 6954 1 113 . 1 1 20 20 GLY HA3 H 1 3.987 0.003 . 1 . . . . . . . . 6954 1 stop_ save_