################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34319 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 NOESY' . . . 34319 1 2 '2D 1H-1H TOCSY' . . . 34319 1 3 '2D DQF-COSY' . . . 34319 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.Ambiguity_set_ID _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 HA H 1 4.466 0.002 . . . . . . A 4 ASP HA . 34319 1 2 . 1 1 1 1 ASP HB2 H 1 2.833 0.006 . . . . . . A 4 ASP HB2 . 34319 1 3 . 1 1 1 1 ASP HB3 H 1 2.833 0.006 . . . . . . A 4 ASP HB3 . 34319 1 4 . 1 1 2 2 CYS H H 1 8.561 0.001 . . . . . . A 5 CYS H . 34319 1 5 . 1 1 2 2 CYS HA H 1 5.581 0.005 . . . . . . A 5 CYS HA . 34319 1 6 . 1 1 2 2 CYS HB2 H 1 2.896 0.004 . . . . . . A 5 CYS HB2 . 34319 1 7 . 1 1 2 2 CYS HB3 H 1 2.983 0.005 . . . . . . A 5 CYS HB3 . 34319 1 8 . 1 1 3 3 PHE H H 1 9.172 0.000 . . . . . . A 6 PHE H . 34319 1 9 . 1 1 3 3 PHE HA H 1 5.114 0.000 . . . . . . A 6 PHE HA . 34319 1 10 . 1 1 3 3 PHE HB2 H 1 3.056 0.000 . . . . . . A 6 PHE HB2 . 34319 1 11 . 1 1 3 3 PHE HB3 H 1 3.149 0.002 . . . . . . A 6 PHE HB3 . 34319 1 12 . 1 1 3 3 PHE HD1 H 1 7.263 0.002 . . . . . . A 6 PHE HD1 . 34319 1 13 . 1 1 3 3 PHE HD2 H 1 7.263 0.002 . . . . . . A 6 PHE HD2 . 34319 1 14 . 1 1 3 3 PHE HE1 H 1 7.193 0.000 . . . . . . A 6 PHE HE1 . 34319 1 15 . 1 1 3 3 PHE HE2 H 1 7.193 0.000 . . . . . . A 6 PHE HE2 . 34319 1 16 . 1 1 4 4 E9M H1 H 1 2.914 0.000 . . . . . . A 7 E9M H1 . 34319 1 17 . 1 1 4 4 E9M HA H 1 4.181 0.001 . . . . . . A 7 E9M HA . 34319 1 18 . 1 1 4 4 E9M HB2 H 1 3.748 0.002 . . . . . . A 7 E9M HB2 . 34319 1 19 . 1 1 4 4 E9M HB3 H 1 3.070 0.004 . . . . . . A 7 E9M HB3 . 34319 1 20 . 1 1 4 4 E9M HD1 H 1 7.337 0.000 . . . . . . A 7 E9M HD1 . 34319 1 21 . 1 1 4 4 E9M HE1 H 1 10.248 0.001 . . . . . . A 7 E9M HE1 . 34319 1 22 . 1 1 4 4 E9M HE3 H 1 7.603 0.001 . . . . . . A 7 E9M HE3 . 34319 1 23 . 1 1 4 4 E9M 2HN H 1 2.914 0.000 . . . . . . A 7 E9M 2HN . 34319 1 24 . 1 1 4 4 E9M 3HN H 1 2.914 0.000 . . . . . . A 7 E9M 3HN . 34319 1 25 . 1 1 4 4 E9M HZ2 H 1 7.570 0.003 . . . . . . A 7 E9M HZ2 . 34319 1 26 . 1 1 4 4 E9M HZ3 H 1 7.192 0.001 . . . . . . A 7 E9M HZ3 . 34319 1 27 . 1 1 5 5 LYS H H 1 6.274 0.003 . . . . . . A 8 LYS H . 34319 1 28 . 1 1 5 5 LYS HA H 1 4.046 0.002 . . . . . . A 8 LYS HA . 34319 1 29 . 1 1 5 5 LYS HB2 H 1 0.965 0.001 . . . . . . A 8 LYS HB2 . 34319 1 30 . 1 1 5 5 LYS HB3 H 1 1.161 0.001 . . . . . . A 8 LYS HB3 . 34319 1 31 . 1 1 5 5 LYS HG2 H 1 -0.249 0.000 . . . . . . A 8 LYS HG2 . 34319 1 32 . 1 1 5 5 LYS HG3 H 1 0.039 0.002 . . . . . . A 8 LYS HG3 . 34319 1 33 . 1 1 5 5 LYS HD2 H 1 1.029 0.000 . . . . . . A 8 LYS HD2 . 34319 1 34 . 1 1 5 5 LYS HD3 H 1 1.029 0.000 . . . . . . A 8 LYS HD3 . 34319 1 35 . 1 1 5 5 LYS HE2 H 1 2.419 0.004 . . . . . . A 8 LYS HE2 . 34319 1 36 . 1 1 5 5 LYS HE3 H 1 2.511 0.004 . . . . . . A 8 LYS HE3 . 34319 1 37 . 1 1 5 5 LYS HZ1 H 1 7.249 0.005 . . . . . . A 8 LYS HZ1 . 34319 1 38 . 1 1 5 5 LYS HZ2 H 1 7.249 0.005 . . . . . . A 8 LYS HZ2 . 34319 1 39 . 1 1 5 5 LYS HZ3 H 1 7.249 0.005 . . . . . . A 8 LYS HZ3 . 34319 1 40 . 1 1 6 6 TYR H H 1 8.182 0.000 . . . . . . A 9 TYR H . 34319 1 41 . 1 1 6 6 TYR HA H 1 4.788 0.000 . . . . . . A 9 TYR HA . 34319 1 42 . 1 1 6 6 TYR HB2 H 1 2.919 0.002 . . . . . . A 9 TYR HB2 . 34319 1 43 . 1 1 6 6 TYR HB3 H 1 3.071 0.002 . . . . . . A 9 TYR HB3 . 34319 1 44 . 1 1 6 6 TYR HD1 H 1 7.135 0.002 . . . . . . A 9 TYR HD1 . 34319 1 45 . 1 1 6 6 TYR HD2 H 1 7.135 0.002 . . . . . . A 9 TYR HD2 . 34319 1 46 . 1 1 6 6 TYR HE1 H 1 6.685 0.001 . . . . . . A 9 TYR HE1 . 34319 1 47 . 1 1 6 6 TYR HE2 H 1 6.685 0.001 . . . . . . A 9 TYR HE2 . 34319 1 48 . 1 1 7 7 CYS H H 1 8.411 0.000 . . . . . . A 10 CYS H . 34319 1 49 . 1 1 7 7 CYS HA H 1 5.357 0.002 . . . . . . A 10 CYS HA . 34319 1 50 . 1 1 7 7 CYS HB2 H 1 2.932 0.003 . . . . . . A 10 CYS HB2 . 34319 1 51 . 1 1 7 7 CYS HB3 H 1 2.932 0.003 . . . . . . A 10 CYS HB3 . 34319 1 52 . 1 1 8 8 VAL H H 1 8.391 0.000 . . . . . . A 11 VAL H . 34319 1 53 . 1 1 8 8 VAL HA H 1 4.453 0.004 . . . . . . A 11 VAL HA . 34319 1 54 . 1 1 8 8 VAL HB H 1 2.273 0.000 . . . . . . A 11 VAL HB . 34319 1 55 . 1 1 8 8 VAL HG11 H 1 1.011 0.004 . . . . . . A 11 VAL HG11 . 34319 1 56 . 1 1 8 8 VAL HG12 H 1 1.011 0.004 . . . . . . A 11 VAL HG12 . 34319 1 57 . 1 1 8 8 VAL HG13 H 1 1.011 0.004 . . . . . . A 11 VAL HG13 . 34319 1 58 . 1 1 8 8 VAL HG21 H 1 1.011 0.004 . . . . . . A 11 VAL HG21 . 34319 1 59 . 1 1 8 8 VAL HG22 H 1 1.011 0.004 . . . . . . A 11 VAL HG22 . 34319 1 60 . 1 1 8 8 VAL HG23 H 1 1.011 0.004 . . . . . . A 11 VAL HG23 . 34319 1 stop_ save_