################################### # 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 20124 _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' . . . 20124 1 2 '2D 1H-1H NOESY' . . . 20124 1 3 '2D DQF-COSY' . . . 20124 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 LEU H H 1 8.43 0.01 . 1 . . . . 1 LEU H . 20124 1 2 . 1 1 1 1 LEU HA H 1 4.18 0.01 . 1 . . . . 1 LEU HA . 20124 1 3 . 1 1 1 1 LEU HB2 H 1 1.65 0.01 . 2 . . . . 1 LEU HB2 . 20124 1 4 . 1 1 1 1 LEU HB3 H 1 1.65 0.01 . 2 . . . . 1 LEU HB3 . 20124 1 5 . 1 1 1 1 LEU HD11 H 1 0.90 0.01 . 2 . . . . 1 LEU MD1 . 20124 1 6 . 1 1 1 1 LEU HD12 H 1 0.90 0.01 . 2 . . . . 1 LEU MD1 . 20124 1 7 . 1 1 1 1 LEU HD13 H 1 0.90 0.01 . 2 . . . . 1 LEU MD1 . 20124 1 8 . 1 1 1 1 LEU HD21 H 1 0.97 0.01 . 2 . . . . 1 LEU MD2 . 20124 1 9 . 1 1 1 1 LEU HD22 H 1 0.97 0.01 . 2 . . . . 1 LEU MD2 . 20124 1 10 . 1 1 1 1 LEU HD23 H 1 0.97 0.01 . 2 . . . . 1 LEU MD2 . 20124 1 11 . 1 1 1 1 LEU HG H 1 1.60 0.01 . 1 . . . . 1 LEU HG . 20124 1 12 . 1 1 2 2 VAL H H 1 8.26 0.01 . 1 . . . . 2 VAL H . 20124 1 13 . 1 1 2 2 VAL HA H 1 3.92 0.01 . 1 . . . . 2 VAL HA . 20124 1 14 . 1 1 2 2 VAL HB H 1 2.16 0.01 . 1 . . . . 2 VAL HB . 20124 1 15 . 1 1 2 2 VAL HG11 H 1 0.89 0.01 . 2 . . . . 2 VAL MG1 . 20124 1 16 . 1 1 2 2 VAL HG12 H 1 0.89 0.01 . 2 . . . . 2 VAL MG1 . 20124 1 17 . 1 1 2 2 VAL HG13 H 1 0.89 0.01 . 2 . . . . 2 VAL MG1 . 20124 1 18 . 1 1 2 2 VAL HG21 H 1 0.97 0.01 . 2 . . . . 2 VAL MG2 . 20124 1 19 . 1 1 2 2 VAL HG22 H 1 0.97 0.01 . 2 . . . . 2 VAL MG2 . 20124 1 20 . 1 1 2 2 VAL HG23 H 1 0.97 0.01 . 2 . . . . 2 VAL MG2 . 20124 1 21 . 1 1 3 3 GLY H H 1 8.62 0.01 . 1 . . . . 3 GLY H . 20124 1 22 . 1 1 3 3 GLY HA2 H 1 3.92 0.01 . 2 . . . . 3 GLY HA2 . 20124 1 23 . 1 1 3 3 GLY HA3 H 1 3.71 0.01 . 2 . . . . 3 GLY HA3 . 20124 1 24 . 1 1 4 4 ARG H H 1 8.12 0.01 . 1 . . . . 4 ARG H . 20124 1 25 . 1 1 4 4 ARG HA H 1 4.08 0.01 . 1 . . . . 4 ARG HA . 20124 1 26 . 1 1 4 4 ARG HB2 H 1 1.87 0.01 . 2 . . . . 4 ARG HB2 . 20124 1 27 . 1 1 4 4 ARG HB3 H 1 1.71 0.01 . 2 . . . . 4 ARG HB3 . 20124 1 28 . 1 1 4 4 ARG HD2 H 1 3.17 0.01 . 2 . . . . 4 ARG HD2 . 20124 1 29 . 1 1 4 4 ARG HD3 H 1 3.17 0.01 . 2 . . . . 4 ARG HD3 . 20124 1 30 . 1 1 4 4 ARG HG2 H 1 1.66 0.01 . 2 . . . . 4 ARG HG2 . 20124 1 31 . 1 1 4 4 ARG HG3 H 1 1.66 0.01 . 2 . . . . 4 ARG HG3 . 20124 1 32 . 1 1 4 4 ARG HH11 H 1 6.91 0.01 . 2 . . . . 4 ARG HH11 . 20124 1 33 . 1 1 4 4 ARG HH12 H 1 6.91 0.01 . 2 . . . . 4 ARG HH12 . 20124 1 34 . 1 1 4 4 ARG HH21 H 1 7.02 0.01 . 2 . . . . 4 ARG HH21 . 20124 1 35 . 1 1 4 4 ARG HH22 H 1 7.02 0.01 . 2 . . . . 4 ARG HH22 . 20124 1 36 . 1 1 5 5 GLN H H 1 8.19 0.01 . 1 . . . . 5 GLN H . 20124 1 37 . 1 1 5 5 GLN HA H 1 4.10 0.01 . 1 . . . . 5 GLN HA . 20124 1 38 . 1 1 5 5 GLN HB2 H 1 2.06 0.01 . 2 . . . . 5 GLN HB2 . 20124 1 39 . 1 1 5 5 GLN HB3 H 1 2.15 0.01 . 2 . . . . 5 GLN HB3 . 20124 1 40 . 1 1 5 5 GLN HE21 H 1 6.69 0.01 . 2 . . . . 5 GLN HE21 . 20124 1 41 . 1 1 5 5 GLN HE22 H 1 7.18 0.01 . 2 . . . . 5 GLN HE22 . 20124 1 42 . 1 1 5 5 GLN HG2 H 1 2.35 0.01 . 2 . . . . 5 GLN HG2 . 20124 1 43 . 1 1 5 5 GLN HG3 H 1 2.35 0.01 . 2 . . . . 5 GLN HG3 . 20124 1 44 . 1 1 6 6 LEU H H 1 8.19 0.01 . 1 . . . . 6 LEU H . 20124 1 45 . 1 1 6 6 LEU HA H 1 4.10 0.01 . 1 . . . . 6 LEU HA . 20124 1 46 . 1 1 6 6 LEU HB2 H 1 1.63 0.01 . 2 . . . . 6 LEU HB2 . 20124 1 47 . 1 1 6 6 LEU HB3 H 1 1.63 0.01 . 2 . . . . 6 LEU HB3 . 20124 1 48 . 1 1 6 6 LEU HD11 H 1 0.90 0.01 . 2 . . . . 6 LEU MD1 . 20124 1 49 . 1 1 6 6 LEU HD12 H 1 0.90 0.01 . 2 . . . . 6 LEU MD1 . 20124 1 50 . 1 1 6 6 LEU HD13 H 1 0.90 0.01 . 2 . . . . 6 LEU MD1 . 20124 1 51 . 1 1 6 6 LEU HD21 H 1 0.94 0.01 . 2 . . . . 6 LEU MD2 . 20124 1 52 . 1 1 6 6 LEU HD22 H 1 0.94 0.01 . 2 . . . . 6 LEU MD2 . 20124 1 53 . 1 1 6 6 LEU HD23 H 1 0.94 0.01 . 2 . . . . 6 LEU MD2 . 20124 1 54 . 1 1 6 6 LEU HG H 1 1.63 0.01 . 1 . . . . 6 LEU HG . 20124 1 55 . 1 1 7 7 GLU H H 1 8.09 0.01 . 1 . . . . 7 GLU H . 20124 1 56 . 1 1 7 7 GLU HA H 1 3.90 0.01 . 1 . . . . 7 GLU HA . 20124 1 57 . 1 1 7 7 GLU HB2 H 1 2.12 0.01 . 2 . . . . 7 GLU HB2 . 20124 1 58 . 1 1 7 7 GLU HB3 H 1 2.12 0.01 . 2 . . . . 7 GLU HB3 . 20124 1 59 . 1 1 7 7 GLU HG2 H 1 2.39 0.01 . 2 . . . . 7 GLU HG2 . 20124 1 60 . 1 1 7 7 GLU HG3 H 1 2.39 0.01 . 2 . . . . 7 GLU HG3 . 20124 1 61 . 1 1 8 8 GLU H H 1 7.85 0.01 . 1 . . . . 8 GLU H . 20124 1 62 . 1 1 8 8 GLU HA H 1 4.01 0.01 . 1 . . . . 8 GLU HA . 20124 1 63 . 1 1 8 8 GLU HB2 H 1 2.00 0.01 . 2 . . . . 8 GLU HB2 . 20124 1 64 . 1 1 8 8 GLU HB3 H 1 2.07 0.01 . 2 . . . . 8 GLU HB3 . 20124 1 65 . 1 1 8 8 GLU HG2 H 1 2.34 0.01 . 2 . . . . 8 GLU HG2 . 20124 1 66 . 1 1 8 8 GLU HG3 H 1 2.42 0.01 . 2 . . . . 8 GLU HG3 . 20124 1 67 . 1 1 9 9 PHE H H 1 7.77 0.01 . 1 . . . . 9 PHE H . 20124 1 68 . 1 1 9 9 PHE HA H 1 4.39 0.01 . 1 . . . . 9 PHE HA . 20124 1 69 . 1 1 9 9 PHE HB2 H 1 3.15 0.01 . 2 . . . . 9 PHE HB2 . 20124 1 70 . 1 1 9 9 PHE HB3 H 1 3.15 0.01 . 2 . . . . 9 PHE HB3 . 20124 1 71 . 1 1 9 9 PHE HD1 H 1 7.25 0.01 . 3 . . . . 9 PHE HD1 . 20124 1 72 . 1 1 9 9 PHE HD2 H 1 7.25 0.01 . 3 . . . . 9 PHE HD2 . 20124 1 73 . 1 1 9 9 PHE HE1 H 1 7.19 0.01 . 3 . . . . 9 PHE HE1 . 20124 1 74 . 1 1 9 9 PHE HE2 H 1 7.19 0.01 . 3 . . . . 9 PHE HE2 . 20124 1 75 . 1 1 10 10 LEU H H 1 7.69 0.01 . 1 . . . . 10 LEU H . 20124 1 76 . 1 1 10 10 LEU HA H 1 4.08 0.01 . 1 . . . . 10 LEU HA . 20124 1 77 . 1 1 10 10 LEU HB2 H 1 1.76 0.01 . 2 . . . . 10 LEU HB2 . 20124 1 78 . 1 1 10 10 LEU HB3 H 1 1.85 0.01 . 2 . . . . 10 LEU HB3 . 20124 1 79 . 1 1 10 10 LEU HD11 H 1 0.87 0.01 . 2 . . . . 10 LEU MD1 . 20124 1 80 . 1 1 10 10 LEU HD12 H 1 0.87 0.01 . 2 . . . . 10 LEU MD1 . 20124 1 81 . 1 1 10 10 LEU HD13 H 1 0.87 0.01 . 2 . . . . 10 LEU MD1 . 20124 1 82 . 1 1 10 10 LEU HD21 H 1 0.87 0.01 . 2 . . . . 10 LEU MD2 . 20124 1 83 . 1 1 10 10 LEU HD22 H 1 0.87 0.01 . 2 . . . . 10 LEU MD2 . 20124 1 84 . 1 1 10 10 LEU HD23 H 1 0.87 0.01 . 2 . . . . 10 LEU MD2 . 20124 1 85 . 1 1 10 10 LEU HG H 1 1.51 0.01 . 1 . . . . 10 LEU HG . 20124 1 stop_ save_