################################### # 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 18659 _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' . . . 18659 1 2 '2D 1H-1H NOESY' . . . 18659 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 ASP HB2 H 1 2.919 0.007 . . . . . A 1 ASP HB2 . 18659 1 2 . 1 1 1 1 ASP HB3 H 1 2.866 0.002 . . . . . A 1 ASP HB3 . 18659 1 3 . 1 1 1 1 ASP H H 1 8.654 0.001 . 1 . . . A 1 ASP H1 . 18659 1 4 . 1 1 2 2 PRO HA H 1 4.521 0.002 . 1 . . . A 2 PRO HA . 18659 1 5 . 1 1 2 2 PRO HB3 H 1 2.447 0.000 . . . . . A 2 PRO HB3 . 18659 1 6 . 1 1 2 2 PRO HG2 H 1 2.126 0.000 . . . . . A 2 PRO HG2 . 18659 1 7 . 1 1 2 2 PRO HG3 H 1 2.071 0.000 . . . . . A 2 PRO HG3 . 18659 1 8 . 1 1 2 2 PRO HD2 H 1 3.952 0.000 . . . . . A 2 PRO HD2 . 18659 1 9 . 1 1 2 2 PRO HD3 H 1 3.873 0.000 . . . . . A 2 PRO HD3 . 18659 1 10 . 1 1 3 3 ARG H H 1 8.652 0.005 . 1 . . . A 3 ARG H . 18659 1 11 . 1 1 3 3 ARG HA H 1 4.117 0.002 . 1 . . . A 3 ARG HA . 18659 1 12 . 1 1 3 3 ARG HB2 H 1 1.980 0.004 . . . . . A 3 ARG HB2 . 18659 1 13 . 1 1 3 3 ARG HB3 H 1 1.905 0.004 . . . . . A 3 ARG HB3 . 18659 1 14 . 1 1 3 3 ARG HG2 H 1 1.786 0.005 . . . . . A 3 ARG HG2 . 18659 1 15 . 1 1 3 3 ARG HD2 H 1 3.319 0.003 . . . . . A 3 ARG HD2 . 18659 1 16 . 1 1 3 3 ARG HD3 H 1 3.165 0.000 . . . . . A 3 ARG HD3 . 18659 1 17 . 1 1 3 3 ARG HE H 1 8.055 0.005 . 1 . . . A 3 ARG HE . 18659 1 18 . 1 1 4 4 ILE H H 1 7.490 0.003 . 1 . . . A 4 ILE H . 18659 1 19 . 1 1 4 4 ILE HA H 1 3.932 0.002 . 1 . . . A 4 ILE HA . 18659 1 20 . 1 1 4 4 ILE HB H 1 2.056 0.002 . 1 . . . A 4 ILE HB . 18659 1 21 . 1 1 4 4 ILE HG12 H 1 1.622 0.003 . . . . . A 4 ILE HG12 . 18659 1 22 . 1 1 4 4 ILE HG13 H 1 1.301 0.003 . . . . . A 4 ILE HG13 . 18659 1 23 . 1 1 4 4 ILE HG21 H 1 0.992 0.015 . 1 . . . A 4 ILE HG21 . 18659 1 24 . 1 1 4 4 ILE HG22 H 1 0.992 0.015 . 1 . . . A 4 ILE HG22 . 18659 1 25 . 1 1 4 4 ILE HG23 H 1 0.992 0.015 . 1 . . . A 4 ILE HG23 . 18659 1 26 . 1 1 4 4 ILE HD11 H 1 0.952 0.005 . 1 . . . A 4 ILE HD11 . 18659 1 27 . 1 1 4 4 ILE HD12 H 1 0.952 0.005 . 1 . . . A 4 ILE HD12 . 18659 1 28 . 1 1 4 4 ILE HD13 H 1 0.952 0.005 . 1 . . . A 4 ILE HD13 . 18659 1 29 . 1 1 5 5 ALA H H 1 7.788 0.003 . 1 . . . A 5 ALA H . 18659 1 30 . 1 1 5 5 ALA HA H 1 4.224 0.003 . 1 . . . A 5 ALA HA . 18659 1 31 . 1 1 5 5 ALA HB1 H 1 1.508 0.001 . 1 . . . A 5 ALA HB1 . 18659 1 32 . 1 1 5 5 ALA HB2 H 1 1.508 0.001 . 1 . . . A 5 ALA HB2 . 18659 1 33 . 1 1 5 5 ALA HB3 H 1 1.508 0.001 . 1 . . . A 5 ALA HB3 . 18659 1 34 . 1 1 6 6 ALA H H 1 7.971 0.003 . 1 . . . A 6 ALA H . 18659 1 35 . 1 1 6 6 ALA HA H 1 4.168 0.002 . 1 . . . A 6 ALA HA . 18659 1 36 . 1 1 6 6 ALA HB1 H 1 1.536 0.003 . 1 . . . A 6 ALA HB1 . 18659 1 37 . 1 1 6 6 ALA HB2 H 1 1.536 0.003 . 1 . . . A 6 ALA HB2 . 18659 1 38 . 1 1 6 6 ALA HB3 H 1 1.536 0.003 . 1 . . . A 6 ALA HB3 . 18659 1 39 . 1 1 7 7 ARG H H 1 7.914 0.001 . 1 . . . A 7 ARG H . 18659 1 40 . 1 1 7 7 ARG HA H 1 4.181 0.005 . 1 . . . A 7 ARG HA . 18659 1 41 . 1 1 7 7 ARG HB2 H 1 1.986 0.006 . . . . . A 7 ARG HB2 . 18659 1 42 . 1 1 7 7 ARG HB3 H 1 1.885 0.005 . . . . . A 7 ARG HB3 . 18659 1 43 . 1 1 7 7 ARG HG2 H 1 1.729 0.005 . . . . . A 7 ARG HG2 . 18659 1 44 . 1 1 7 7 ARG HD2 H 1 3.231 0.003 . . . . . A 7 ARG HD2 . 18659 1 45 . 1 1 7 7 ARG HE H 1 7.244 0.000 . 1 . . . A 7 ARG HE . 18659 1 46 . 1 1 8 8 GLY H H 1 8.301 0.002 . 1 . . . A 8 GLY H . 18659 1 47 . 1 1 8 8 GLY HA2 H 1 3.934 0.003 . . . . . A 8 GLY HA2 . 18659 1 48 . 1 1 9 9 ARG H H 1 8.108 0.002 . 1 . . . A 9 ARG H . 18659 1 49 . 1 1 9 9 ARG HA H 1 4.165 0.005 . 1 . . . A 9 ARG HA . 18659 1 50 . 1 1 9 9 ARG HB2 H 1 1.963 0.000 . . . . . A 9 ARG HB2 . 18659 1 51 . 1 1 9 9 ARG HB3 H 1 1.865 0.001 . . . . . A 9 ARG HB3 . 18659 1 52 . 1 1 9 9 ARG HG2 H 1 1.687 0.000 . . . . . A 9 ARG HG2 . 18659 1 53 . 1 1 9 9 ARG HD2 H 1 3.236 0.000 . . . . . A 9 ARG HD2 . 18659 1 54 . 1 1 10 10 ALA H H 1 7.997 0.002 . 1 . . . A 10 ALA H . 18659 1 55 . 1 1 10 10 ALA HA H 1 4.175 0.003 . 1 . . . A 10 ALA HA . 18659 1 56 . 1 1 10 10 ALA HB1 H 1 1.554 0.000 . 1 . . . A 10 ALA HB1 . 18659 1 57 . 1 1 10 10 ALA HB2 H 1 1.554 0.000 . 1 . . . A 10 ALA HB2 . 18659 1 58 . 1 1 10 10 ALA HB3 H 1 1.554 0.000 . 1 . . . A 10 ALA HB3 . 18659 1 59 . 1 1 11 11 ARG H H 1 7.937 0.003 . 1 . . . A 11 ARG H . 18659 1 60 . 1 1 11 11 ARG HA H 1 4.186 0.004 . 1 . . . A 11 ARG HA . 18659 1 61 . 1 1 11 11 ARG HB2 H 1 2.021 0.000 . . . . . A 11 ARG HB2 . 18659 1 62 . 1 1 11 11 ARG HB3 H 1 1.970 0.014 . . . . . A 11 ARG HB3 . 18659 1 63 . 1 1 11 11 ARG HG2 H 1 1.806 0.001 . . . . . A 11 ARG HG2 . 18659 1 64 . 1 1 11 11 ARG HG3 H 1 1.727 0.000 . . . . . A 11 ARG HG3 . 18659 1 65 . 1 1 11 11 ARG HD2 H 1 3.240 0.002 . . . . . A 11 ARG HD2 . 18659 1 66 . 1 1 11 11 ARG HE H 1 7.187 0.001 . 1 . . . A 11 ARG HE . 18659 1 67 . 1 1 12 12 LEU H H 1 7.872 0.004 . 1 . . . A 12 LEU H . 18659 1 68 . 1 1 12 12 LEU HA H 1 4.234 0.004 . 1 . . . A 12 LEU HA . 18659 1 69 . 1 1 12 12 LEU HB2 H 1 1.873 0.000 . . . . . A 12 LEU HB2 . 18659 1 70 . 1 1 12 12 LEU HG H 1 1.630 0.003 . 1 . . . A 12 LEU HG . 18659 1 71 . 1 1 12 12 LEU HD11 H 1 0.953 0.004 . . . . . A 12 LEU HD11 . 18659 1 72 . 1 1 12 12 LEU HD12 H 1 0.953 0.004 . . . . . A 12 LEU HD12 . 18659 1 73 . 1 1 12 12 LEU HD13 H 1 0.953 0.004 . . . . . A 12 LEU HD13 . 18659 1 74 . 1 1 12 12 LEU HD21 H 1 0.902 0.003 . . . . . A 12 LEU HD21 . 18659 1 75 . 1 1 12 12 LEU HD22 H 1 0.902 0.003 . . . . . A 12 LEU HD22 . 18659 1 76 . 1 1 12 12 LEU HD23 H 1 0.902 0.003 . . . . . A 12 LEU HD23 . 18659 1 77 . 1 1 13 13 ARG H H 1 7.998 0.002 . 1 . . . A 13 ARG H . 18659 1 78 . 1 1 13 13 ARG HA H 1 4.233 0.002 . 1 . . . A 13 ARG HA . 18659 1 79 . 1 1 13 13 ARG HB2 H 1 1.993 0.000 . . . . . A 13 ARG HB2 . 18659 1 80 . 1 1 13 13 ARG HB3 H 1 1.935 0.000 . . . . . A 13 ARG HB3 . 18659 1 81 . 1 1 13 13 ARG HG2 H 1 1.802 0.000 . . . . . A 13 ARG HG2 . 18659 1 82 . 1 1 13 13 ARG HG3 H 1 1.715 0.002 . . . . . A 13 ARG HG3 . 18659 1 83 . 1 1 13 13 ARG HD2 H 1 3.236 0.000 . . . . . A 13 ARG HD2 . 18659 1 84 . 1 1 13 13 ARG HE H 1 7.246 0.002 . 1 . . . A 13 ARG HE . 18659 1 85 . 1 1 14 14 ALA H H 1 7.940 0.002 . 1 . . . A 14 ALA H . 18659 1 86 . 1 1 14 14 ALA HA H 1 4.293 0.003 . 1 . . . A 14 ALA HA . 18659 1 87 . 1 1 14 14 ALA HB1 H 1 1.542 0.003 . 1 . . . A 14 ALA HB1 . 18659 1 88 . 1 1 14 14 ALA HB2 H 1 1.542 0.003 . 1 . . . A 14 ALA HB2 . 18659 1 89 . 1 1 14 14 ALA HB3 H 1 1.542 0.003 . 1 . . . A 14 ALA HB3 . 18659 1 90 . 1 1 15 15 VAL H H 1 7.863 0.003 . 1 . . . A 15 VAL H . 18659 1 91 . 1 1 15 15 VAL HA H 1 4.104 0.002 . 1 . . . A 15 VAL HA . 18659 1 92 . 1 1 15 15 VAL HB H 1 2.280 0.002 . 1 . . . A 15 VAL HB . 18659 1 93 . 1 1 15 15 VAL HG11 H 1 1.081 0.004 . . . . . A 15 VAL HG11 . 18659 1 94 . 1 1 15 15 VAL HG12 H 1 1.081 0.004 . . . . . A 15 VAL HG12 . 18659 1 95 . 1 1 15 15 VAL HG13 H 1 1.081 0.004 . . . . . A 15 VAL HG13 . 18659 1 96 . 1 1 15 15 VAL HG21 H 1 1.014 0.003 . . . . . A 15 VAL HG21 . 18659 1 97 . 1 1 15 15 VAL HG22 H 1 1.014 0.003 . . . . . A 15 VAL HG22 . 18659 1 98 . 1 1 15 15 VAL HG23 H 1 1.014 0.003 . . . . . A 15 VAL HG23 . 18659 1 99 . 1 1 16 16 GLY H H 1 8.074 0.002 . 1 . . . A 16 GLY H . 18659 1 100 . 1 1 16 16 GLY HA2 H 1 3.995 0.004 . . . . . A 16 GLY HA2 . 18659 1 101 . 1 1 16 16 GLY HA3 H 1 3.940 0.003 . . . . . A 16 GLY HA3 . 18659 1 102 . 1 1 17 17 ALA H H 1 7.871 0.003 . 1 . . . A 17 ALA H . 18659 1 103 . 1 1 17 17 ALA HA H 1 4.369 0.003 . 1 . . . A 17 ALA HA . 18659 1 104 . 1 1 17 17 ALA HB1 H 1 1.471 0.003 . 1 . . . A 17 ALA HB1 . 18659 1 105 . 1 1 17 17 ALA HB2 H 1 1.471 0.003 . 1 . . . A 17 ALA HB2 . 18659 1 106 . 1 1 17 17 ALA HB3 H 1 1.471 0.003 . 1 . . . A 17 ALA HB3 . 18659 1 107 . 1 1 18 18 ILE H H 1 7.640 0.002 . 1 . . . A 18 ILE H . 18659 1 108 . 1 1 18 18 ILE HA H 1 4.180 0.002 . 1 . . . A 18 ILE HA . 18659 1 109 . 1 1 18 18 ILE HB H 1 1.915 0.000 . 1 . . . A 18 ILE HB . 18659 1 110 . 1 1 18 18 ILE HG12 H 1 1.574 0.000 . . . . . A 18 ILE HG12 . 18659 1 111 . 1 1 18 18 ILE HG13 H 1 1.203 0.000 . . . . . A 18 ILE HG13 . 18659 1 112 . 1 1 18 18 ILE HG21 H 1 0.984 0.000 . 1 . . . A 18 ILE HG21 . 18659 1 113 . 1 1 18 18 ILE HG22 H 1 0.984 0.000 . 1 . . . A 18 ILE HG22 . 18659 1 114 . 1 1 18 18 ILE HG23 H 1 0.984 0.000 . 1 . . . A 18 ILE HG23 . 18659 1 stop_ save_