################################### # 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 19573 _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 DQF-COSY' 1 $sample_1 . 19573 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19573 1 3 '2D 1H-1H NOESY' 1 $sample_1 . 19573 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 4.092 0.002 . 2 . . . A 1 GLY HA2 . 19573 1 2 . 1 1 1 1 GLY HA3 H 1 3.467 0.001 . 2 . . . A 1 GLY HA3 . 19573 1 3 . 1 1 1 1 GLY H H 1 7.297 0.001 . 1 . . . A 1 GLY H1 . 19573 1 4 . 1 1 2 2 GLY H H 1 8.084 0.001 . 1 . . . A 2 GLY H . 19573 1 5 . 1 1 2 2 GLY HA2 H 1 4.348 0.002 . 2 . . . A 2 GLY HA2 . 19573 1 6 . 1 1 2 2 GLY HA3 H 1 3.618 0.002 . 2 . . . A 2 GLY HA3 . 19573 1 7 . 1 1 3 3 PRO HA H 1 4.486 0.003 . 1 . . . A 3 PRO HA . 19573 1 8 . 1 1 3 3 PRO HB2 H 1 2.010 0.000 . 2 . . . A 3 PRO HB2 . 19573 1 9 . 1 1 3 3 PRO HB3 H 1 2.053 0.010 . 2 . . . A 3 PRO HB3 . 19573 1 10 . 1 1 3 3 PRO HG2 H 1 1.743 0.002 . 2 . . . A 3 PRO HG2 . 19573 1 11 . 1 1 3 3 PRO HG3 H 1 2.006 0.001 . 2 . . . A 3 PRO HG3 . 19573 1 12 . 1 1 3 3 PRO HD2 H 1 3.418 0.001 . 2 . . . A 3 PRO HD2 . 19573 1 13 . 1 1 3 3 PRO HD3 H 1 3.551 0.003 . 2 . . . A 3 PRO HD3 . 19573 1 14 . 1 1 4 4 LEU H H 1 8.280 0.002 . 1 . . . A 4 LEU H . 19573 1 15 . 1 1 4 4 LEU HA H 1 4.357 0.004 . 1 . . . A 4 LEU HA . 19573 1 16 . 1 1 4 4 LEU HB2 H 1 1.303 0.003 . 2 . . . A 4 LEU HB2 . 19573 1 17 . 1 1 4 4 LEU HB3 H 1 1.303 0.003 . 2 . . . A 4 LEU HB3 . 19573 1 18 . 1 1 4 4 LEU HG H 1 1.336 0.008 . 1 . . . A 4 LEU HG . 19573 1 19 . 1 1 4 4 LEU HD11 H 1 0.707 0.004 . 1 . . . A 4 LEU HD11 . 19573 1 20 . 1 1 4 4 LEU HD12 H 1 0.707 0.004 . 1 . . . A 4 LEU HD12 . 19573 1 21 . 1 1 4 4 LEU HD13 H 1 0.707 0.004 . 1 . . . A 4 LEU HD13 . 19573 1 22 . 1 1 4 4 LEU HD21 H 1 0.670 0.002 . 1 . . . A 4 LEU HD21 . 19573 1 23 . 1 1 4 4 LEU HD22 H 1 0.670 0.002 . 1 . . . A 4 LEU HD22 . 19573 1 24 . 1 1 4 4 LEU HD23 H 1 0.670 0.002 . 1 . . . A 4 LEU HD23 . 19573 1 25 . 1 1 5 5 ALA H H 1 7.671 0.003 . 1 . . . A 5 ALA H . 19573 1 26 . 1 1 5 5 ALA HA H 1 4.522 0.002 . 1 . . . A 5 ALA HA . 19573 1 27 . 1 1 5 5 ALA HB1 H 1 1.128 0.011 . 1 . . . A 5 ALA HB1 . 19573 1 28 . 1 1 5 5 ALA HB2 H 1 1.128 0.011 . 1 . . . A 5 ALA HB2 . 19573 1 29 . 1 1 5 5 ALA HB3 H 1 1.128 0.011 . 1 . . . A 5 ALA HB3 . 19573 1 30 . 1 1 6 6 GLY H H 1 8.260 0.002 . 1 . . . A 6 GLY H . 19573 1 31 . 1 1 6 6 GLY HA2 H 1 4.777 0.002 . 2 . . . A 6 GLY HA2 . 19573 1 32 . 1 1 6 6 GLY HA3 H 1 3.191 0.007 . 2 . . . A 6 GLY HA3 . 19573 1 33 . 1 1 7 7 GLU H H 1 8.347 0.002 . 1 . . . A 7 GLU H . 19573 1 34 . 1 1 7 7 GLU HA H 1 4.596 0.003 . 1 . . . A 7 GLU HA . 19573 1 35 . 1 1 7 7 GLU HB2 H 1 1.927 0.003 . 2 . . . A 7 GLU HB2 . 19573 1 36 . 1 1 7 7 GLU HB3 H 1 1.927 0.003 . 2 . . . A 7 GLU HB3 . 19573 1 37 . 1 1 7 7 GLU HG2 H 1 2.056 0.007 . 2 . . . A 7 GLU HG2 . 19573 1 38 . 1 1 7 7 GLU HG3 H 1 2.316 0.001 . 2 . . . A 7 GLU HG3 . 19573 1 39 . 1 1 8 8 GLU H H 1 7.932 0.001 . 1 . . . A 8 GLU H . 19573 1 40 . 1 1 8 8 GLU HA H 1 3.822 0.001 . 1 . . . A 8 GLU HA . 19573 1 41 . 1 1 8 8 GLU HB2 H 1 1.957 0.009 . 2 . . . A 8 GLU HB2 . 19573 1 42 . 1 1 8 8 GLU HB3 H 1 1.957 0.009 . 2 . . . A 8 GLU HB3 . 19573 1 43 . 1 1 8 8 GLU HG2 H 1 2.321 0.004 . 2 . . . A 8 GLU HG2 . 19573 1 44 . 1 1 8 8 GLU HG3 H 1 2.321 0.004 . 2 . . . A 8 GLU HG3 . 19573 1 45 . 1 1 9 9 MET H H 1 7.108 0.002 . 1 . . . A 9 MET H . 19573 1 46 . 1 1 9 9 MET HA H 1 4.416 0.004 . 1 . . . A 9 MET HA . 19573 1 47 . 1 1 9 9 MET HB2 H 1 1.789 0.007 . 2 . . . A 9 MET HB2 . 19573 1 48 . 1 1 9 9 MET HB3 H 1 1.869 0.004 . 2 . . . A 9 MET HB3 . 19573 1 49 . 1 1 9 9 MET HG2 H 1 2.389 0.003 . 2 . . . A 9 MET HG2 . 19573 1 50 . 1 1 9 9 MET HG3 H 1 2.389 0.003 . 2 . . . A 9 MET HG3 . 19573 1 51 . 1 1 10 10 GLY H H 1 8.759 0.003 . 1 . . . A 10 GLY H . 19573 1 52 . 1 1 10 10 GLY HA2 H 1 4.274 0.001 . 2 . . . A 10 GLY HA2 . 19573 1 53 . 1 1 10 10 GLY HA3 H 1 3.658 0.001 . 2 . . . A 10 GLY HA3 . 19573 1 54 . 1 1 11 11 GLY H H 1 6.499 0.002 . 1 . . . A 11 GLY H . 19573 1 55 . 1 1 11 11 GLY HA2 H 1 4.145 0.001 . 2 . . . A 11 GLY HA2 . 19573 1 56 . 1 1 11 11 GLY HA3 H 1 3.141 0.001 . 2 . . . A 11 GLY HA3 . 19573 1 57 . 1 1 12 12 ILE H H 1 8.216 0.001 . 1 . . . A 12 ILE H . 19573 1 58 . 1 1 12 12 ILE HA H 1 4.593 0.004 . 1 . . . A 12 ILE HA . 19573 1 59 . 1 1 12 12 ILE HB H 1 2.226 0.003 . 1 . . . A 12 ILE HB . 19573 1 60 . 1 1 12 12 ILE HG12 H 1 1.118 0.002 . 2 . . . A 12 ILE HG12 . 19573 1 61 . 1 1 12 12 ILE HG13 H 1 1.310 0.005 . 2 . . . A 12 ILE HG13 . 19573 1 62 . 1 1 12 12 ILE HG21 H 1 0.962 0.002 . 1 . . . A 12 ILE HG21 . 19573 1 63 . 1 1 12 12 ILE HG22 H 1 0.962 0.002 . 1 . . . A 12 ILE HG22 . 19573 1 64 . 1 1 12 12 ILE HG23 H 1 0.962 0.002 . 1 . . . A 12 ILE HG23 . 19573 1 65 . 1 1 12 12 ILE HD11 H 1 0.861 0.004 . 1 . . . A 12 ILE HD11 . 19573 1 66 . 1 1 12 12 ILE HD12 H 1 0.861 0.004 . 1 . . . A 12 ILE HD12 . 19573 1 67 . 1 1 12 12 ILE HD13 H 1 0.861 0.004 . 1 . . . A 12 ILE HD13 . 19573 1 68 . 1 1 13 13 THR H H 1 8.575 0.002 . 1 . . . A 13 THR H . 19573 1 69 . 1 1 13 13 THR HA H 1 4.687 0.002 . 1 . . . A 13 THR HA . 19573 1 70 . 1 1 13 13 THR HB H 1 3.721 0.001 . 1 . . . A 13 THR HB . 19573 1 71 . 1 1 13 13 THR HG1 H 1 4.828 0.002 . 1 . . . A 13 THR HG1 . 19573 1 72 . 1 1 13 13 THR HG21 H 1 1.159 0.001 . 1 . . . A 13 THR HG21 . 19573 1 73 . 1 1 13 13 THR HG22 H 1 1.159 0.001 . 1 . . . A 13 THR HG22 . 19573 1 74 . 1 1 13 13 THR HG23 H 1 1.159 0.001 . 1 . . . A 13 THR HG23 . 19573 1 75 . 1 1 14 14 THR H H 1 8.045 0.002 . 1 . . . A 14 THR H . 19573 1 76 . 1 1 14 14 THR HA H 1 4.167 0.004 . 1 . . . A 14 THR HA . 19573 1 77 . 1 1 14 14 THR HB H 1 4.120 0.002 . 1 . . . A 14 THR HB . 19573 1 78 . 1 1 14 14 THR HG1 H 1 4.917 0.002 . 1 . . . A 14 THR HG1 . 19573 1 79 . 1 1 14 14 THR HG21 H 1 1.040 0.001 . 1 . . . A 14 THR HG21 . 19573 1 80 . 1 1 14 14 THR HG22 H 1 1.040 0.001 . 1 . . . A 14 THR HG22 . 19573 1 81 . 1 1 14 14 THR HG23 H 1 1.040 0.001 . 1 . . . A 14 THR HG23 . 19573 1 stop_ save_