################################### # 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 15122 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 DQF-COSY . . . 15122 1 2 '2D TOCSY' . . . 15122 1 3 '2D NOESY' . . . 15122 1 4 '2D 1H-15N HSQC' . . . 15122 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 . 2 2 1 1 BFC H H 1 8.14 0.02 . 1 . . . . 1 BFC H . 15122 1 2 . 2 2 1 1 BFC HA1 H 1 2.32 0.02 . 2 . . . . 1 BFC HA1 . 15122 1 3 . 2 2 1 1 BFC HA2 H 1 2.81 0.02 . 2 . . . . 1 BFC HA2 . 15122 1 4 . 2 2 1 1 BFC HB H 1 5.05 0.02 . 1 . . . . 1 BFC HB . 15122 1 5 . 2 2 1 1 BFC HG1 H 1 1.62 0.02 . 2 . . . . 1 BFC HG1 . 15122 1 6 . 2 2 1 1 BFC HG2 H 1 1.85 0.02 . 2 . . . . 1 BFC HG2 . 15122 1 7 . 1 1 1 1 GLU H H 1 8.19 0.02 . 1 . . . . 2 GLU H . 15122 1 8 . 1 1 1 1 GLU HA H 1 4.29 0.02 . 1 . . . . 2 GLU HA . 15122 1 9 . 1 1 1 1 GLU HB2 H 1 1.76 0.02 . 2 . . . . 2 GLU HB1 . 15122 1 10 . 1 1 1 1 GLU HB3 H 1 1.85 0.02 . 2 . . . . 2 GLU HB2 . 15122 1 11 . 1 1 1 1 GLU HG2 H 1 2.08 0.02 . 2 . . . . 2 GLU HG1 . 15122 1 12 . 1 1 1 1 GLU HG3 H 1 2.16 0.02 . 2 . . . . 2 GLU HG2 . 15122 1 13 . 1 1 1 1 GLU N N 15 128.9 0.2 . 1 . . . . 2 GLU N . 15122 1 14 . 1 1 2 2 LEU H H 1 7.90 0.02 . 1 . . . . 3 LEU H . 15122 1 15 . 1 1 2 2 LEU HA H 1 4.19 0.02 . 1 . . . . 3 LEU HA . 15122 1 16 . 1 1 2 2 LEU HB2 H 1 1.51 0.02 . 2 . . . . 3 LEU HB1 . 15122 1 17 . 1 1 2 2 LEU HB3 H 1 1.62 0.02 . 2 . . . . 3 LEU HB2 . 15122 1 18 . 1 1 2 2 LEU HG H 1 1.65 0.02 . 1 . . . . 3 LEU HG . 15122 1 19 . 1 1 2 2 LEU HD11 H 1 0.90 0.02 . 2 . . . . 3 LEU HD1 . 15122 1 20 . 1 1 2 2 LEU HD12 H 1 0.90 0.02 . 2 . . . . 3 LEU HD1 . 15122 1 21 . 1 1 2 2 LEU HD13 H 1 0.90 0.02 . 2 . . . . 3 LEU HD1 . 15122 1 22 . 1 1 2 2 LEU HD21 H 1 0.92 0.02 . 2 . . . . 3 LEU HD2 . 15122 1 23 . 1 1 2 2 LEU HD22 H 1 0.92 0.02 . 2 . . . . 3 LEU HD2 . 15122 1 24 . 1 1 2 2 LEU HD23 H 1 0.92 0.02 . 2 . . . . 3 LEU HD2 . 15122 1 25 . 1 1 2 2 LEU N N 15 122.8 0.2 . 1 . . . . 3 LEU N . 15122 1 26 . 1 1 3 3 DLE N N 15 123.9 0.2 . 1 . . . . 4 DLE N . 15122 1 27 . 1 1 3 3 DLE H H 1 8.14 0.02 . 1 . . . . 4 DLE H . 15122 1 28 . 1 1 3 3 DLE HA H 1 4.40 0.02 . 1 . . . . 4 DLE HA . 15122 1 29 . 1 1 3 3 DLE HB2 H 1 1.57 0.02 . 2 . . . . 4 DLE HB1 . 15122 1 30 . 1 1 3 3 DLE HB3 H 1 1.67 0.02 . 2 . . . . 4 DLE HB2 . 15122 1 31 . 1 1 3 3 DLE HG H 1 1.73 0.02 . 1 . . . . 4 DLE HG . 15122 1 32 . 1 1 3 3 DLE HD11 H 1 0.86 0.02 . 2 . . . . 4 DLE HD1 . 15122 1 33 . 1 1 3 3 DLE HD12 H 1 0.86 0.02 . 2 . . . . 4 DLE HD1 . 15122 1 34 . 1 1 3 3 DLE HD13 H 1 0.86 0.02 . 2 . . . . 4 DLE HD1 . 15122 1 35 . 1 1 3 3 DLE HD21 H 1 0.92 0.02 . 2 . . . . 4 DLE HD2 . 15122 1 36 . 1 1 3 3 DLE HD22 H 1 0.92 0.02 . 2 . . . . 4 DLE HD2 . 15122 1 37 . 1 1 3 3 DLE HD23 H 1 0.92 0.02 . 2 . . . . 4 DLE HD2 . 15122 1 38 . 1 1 4 4 VAL H H 1 8.09 0.02 . 1 . . . . 5 VAL H . 15122 1 39 . 1 1 4 4 VAL HA H 1 3.90 0.02 . 1 . . . . 5 VAL HA . 15122 1 40 . 1 1 4 4 VAL HB H 1 1.99 0.02 . 1 . . . . 5 VAL HB . 15122 1 41 . 1 1 4 4 VAL HG11 H 1 0.78 0.02 . 2 . . . . 5 VAL HG1 . 15122 1 42 . 1 1 4 4 VAL HG12 H 1 0.78 0.02 . 2 . . . . 5 VAL HG1 . 15122 1 43 . 1 1 4 4 VAL HG13 H 1 0.78 0.02 . 2 . . . . 5 VAL HG1 . 15122 1 44 . 1 1 4 4 VAL HG21 H 1 0.85 0.02 . 2 . . . . 5 VAL HG2 . 15122 1 45 . 1 1 4 4 VAL HG22 H 1 0.85 0.02 . 2 . . . . 5 VAL HG2 . 15122 1 46 . 1 1 4 4 VAL HG23 H 1 0.85 0.02 . 2 . . . . 5 VAL HG2 . 15122 1 47 . 1 1 4 4 VAL N N 15 120.9 0.2 . 1 . . . . 5 VAL N . 15122 1 48 . 1 1 5 5 ASP H H 1 8.25 0.02 . 1 . . . . 6 ASP H . 15122 1 49 . 1 1 5 5 ASP HA H 1 4.52 0.02 . 1 . . . . 6 ASP HA . 15122 1 50 . 1 1 5 5 ASP HB2 H 1 2.53 0.02 . 2 . . . . 6 ASP HB1 . 15122 1 51 . 1 1 5 5 ASP HB3 H 1 2.78 0.02 . 2 . . . . 6 ASP HB2 . 15122 1 52 . 1 1 5 5 ASP N N 15 119.9 0.2 . 1 . . . . 6 ASP N . 15122 1 53 . 1 1 6 6 DLE N N 15 121.0 0.2 . 1 . . . . 7 DLE N . 15122 1 54 . 1 1 6 6 DLE H H 1 7.54 0.02 . 1 . . . . 7 DLE H . 15122 1 55 . 1 1 6 6 DLE HA H 1 4.47 0.02 . 1 . . . . 7 DLE HA . 15122 1 56 . 1 1 6 6 DLE HB2 H 1 1.48 0.02 . 2 . . . . 7 DLE HB1 . 15122 1 57 . 1 1 6 6 DLE HB3 H 1 1.52 0.02 . 2 . . . . 7 DLE HB2 . 15122 1 58 . 1 1 6 6 DLE HG H 1 1.63 0.02 . 1 . . . . 7 DLE HG . 15122 1 59 . 1 1 6 6 DLE HD11 H 1 0.85 0.02 . 2 . . . . 7 DLE HD1 . 15122 1 60 . 1 1 6 6 DLE HD12 H 1 0.85 0.02 . 2 . . . . 7 DLE HD1 . 15122 1 61 . 1 1 6 6 DLE HD13 H 1 0.85 0.02 . 2 . . . . 7 DLE HD1 . 15122 1 62 . 1 1 6 6 DLE HD21 H 1 0.88 0.02 . 2 . . . . 7 DLE HD2 . 15122 1 63 . 1 1 6 6 DLE HD22 H 1 0.88 0.02 . 2 . . . . 7 DLE HD2 . 15122 1 64 . 1 1 6 6 DLE HD23 H 1 0.88 0.02 . 2 . . . . 7 DLE HD2 . 15122 1 65 . 1 1 7 7 LEU H H 1 8.14 0.02 . 1 . . . . 8 LEU H . 15122 1 66 . 1 1 7 7 LEU HA H 1 4.51 0.02 . 1 . . . . 8 LEU HA . 15122 1 67 . 1 1 7 7 LEU HB2 H 1 1.59 0.02 . 2 . . . . 8 LEU HB1 . 15122 1 68 . 1 1 7 7 LEU HB3 H 1 1.61 0.02 . 2 . . . . 8 LEU HB2 . 15122 1 69 . 1 1 7 7 LEU HG H 1 1.69 0.02 . 1 . . . . 8 LEU HG . 15122 1 70 . 1 1 7 7 LEU HD11 H 1 0.85 0.02 . 2 . . . . 8 LEU HD1 . 15122 1 71 . 1 1 7 7 LEU HD12 H 1 0.85 0.02 . 2 . . . . 8 LEU HD1 . 15122 1 72 . 1 1 7 7 LEU HD13 H 1 0.85 0.02 . 2 . . . . 8 LEU HD1 . 15122 1 73 . 1 1 7 7 LEU HD21 H 1 0.90 0.02 . 2 . . . . 8 LEU HD2 . 15122 1 74 . 1 1 7 7 LEU HD22 H 1 0.90 0.02 . 2 . . . . 8 LEU HD2 . 15122 1 75 . 1 1 7 7 LEU HD23 H 1 0.90 0.02 . 2 . . . . 8 LEU HD2 . 15122 1 76 . 1 1 7 7 LEU N N 15 118.9 0.2 . 1 . . . . 8 LEU N . 15122 1 stop_ save_