################################### # 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 20085 _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' . . . 20085 1 2 '2D 1H-1H TOCSY' . . . 20085 1 3 '2D 1H-1H NOESY' . . . 20085 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 H H 1 8.005 0.002 . 1 . . . . 1 GLY HN . 20085 1 2 . 1 1 1 1 GLY HA2 H 1 4.5 0.002 . 2 . . . . 1 GLY HA1 . 20085 1 3 . 1 1 1 1 GLY HA3 H 1 3.914 0.006 . 2 . . . . 1 GLY HA2 . 20085 1 4 . 1 1 2 2 CYS H H 1 8.751 0.002 . 1 . . . . 2 CYS HN . 20085 1 5 . 1 1 2 2 CYS HA H 1 5.051 0.004 . 1 . . . . 2 CYS HA . 20085 1 6 . 1 1 2 2 CYS HB2 H 1 3.34 0.001 . 2 . . . . 2 CYS HB2 . 20085 1 7 . 1 1 2 2 CYS HB3 H 1 3.105 0.002 . 2 . . . . 2 CYS HB3 . 20085 1 8 . 1 1 3 3 ILE H H 1 8.816 0.001 . 1 . . . . 3 ILE HN . 20085 1 9 . 1 1 3 3 ILE HA H 1 4.221 0.007 . 1 . . . . 3 ILE HA . 20085 1 10 . 1 1 3 3 ILE HB H 1 1.92 0.002 . 1 . . . . 3 ILE HB . 20085 1 11 . 1 1 3 3 ILE HD11 H 1 0.916 0.002 . 1 . . . . 3 ILE QD1 . 20085 1 12 . 1 1 3 3 ILE HD12 H 1 0.916 0.002 . 1 . . . . 3 ILE QD1 . 20085 1 13 . 1 1 3 3 ILE HD13 H 1 0.916 0.002 . 1 . . . . 3 ILE QD1 . 20085 1 14 . 1 1 3 3 ILE HG12 H 1 1.573 0.002 . 2 . . . . 3 ILE HG12 . 20085 1 15 . 1 1 3 3 ILE HG13 H 1 1.306 0.006 . 2 . . . . 3 ILE HG13 . 20085 1 16 . 1 1 3 3 ILE HG21 H 1 0.988 0.001 . 1 . . . . 3 ILE QG2 . 20085 1 17 . 1 1 3 3 ILE HG22 H 1 0.988 0.001 . 1 . . . . 3 ILE QG2 . 20085 1 18 . 1 1 3 3 ILE HG23 H 1 0.988 0.001 . 1 . . . . 3 ILE QG2 . 20085 1 19 . 1 1 4 4 GLU H H 1 8.769 0.001 . 1 . . . . 4 GLU HN . 20085 1 20 . 1 1 4 4 GLU HA H 1 4.111 0.002 . 1 . . . . 4 GLU HA . 20085 1 21 . 1 1 4 4 GLU HB2 H 1 2.086 0.002 . 2 . . . . 4 GLU QB . 20085 1 22 . 1 1 4 4 GLU HB3 H 1 2.086 0.002 . 2 . . . . 4 GLU QB . 20085 1 23 . 1 1 4 4 GLU HG2 H 1 2.54 0.001 . 2 . . . . 4 GLU QG . 20085 1 24 . 1 1 4 4 GLU HG3 H 1 2.54 0.001 . 2 . . . . 4 GLU QG . 20085 1 25 . 1 1 5 5 GLY H H 1 8.922 0.001 . 1 . . . . 5 GLY HN . 20085 1 26 . 1 1 5 5 GLY HA2 H 1 4.198 0.002 . 2 . . . . 5 GLY HA1 . 20085 1 27 . 1 1 5 5 GLY HA3 H 1 3.721 0.002 . 2 . . . . 5 GLY HA2 . 20085 1 28 . 1 1 6 6 SER H H 1 7.919 0.006 . 1 . . . . 6 SER HN . 20085 1 29 . 1 1 6 6 SER HA H 1 5.008 0.001 . 1 . . . . 6 SER HA . 20085 1 30 . 1 1 6 6 SER HB2 H 1 3.98 0.002 . 2 . . . . 6 SER HB2 . 20085 1 31 . 1 1 6 6 SER HB3 H 1 3.939 0.002 . 2 . . . . 6 SER HB3 . 20085 1 32 . 1 1 7 7 PRO HA H 1 4.563 0.001 . 1 . . . . 7 PRO HA . 20085 1 33 . 1 1 7 7 PRO HB2 H 1 2.275 0.002 . 2 . . . . 7 PRO QB . 20085 1 34 . 1 1 7 7 PRO HB3 H 1 2.275 0.002 . 2 . . . . 7 PRO QB . 20085 1 35 . 1 1 7 7 PRO HD2 H 1 3.943 0.003 . 2 . . . . 7 PRO HD2 . 20085 1 36 . 1 1 7 7 PRO HD3 H 1 3.867 0.003 . 2 . . . . 7 PRO HD3 . 20085 1 37 . 1 1 7 7 PRO HG2 H 1 2.098 0.008 . 2 . . . . 7 PRO HG2 . 20085 1 38 . 1 1 7 7 PRO HG3 H 1 1.999 0.005 . 2 . . . . 7 PRO HG3 . 20085 1 39 . 1 1 8 8 VAL H H 1 7.661 0.002 . 1 . . . . 8 VAL HN . 20085 1 40 . 1 1 8 8 VAL HA H 1 4.032 0.003 . 1 . . . . 8 VAL HA . 20085 1 41 . 1 1 8 8 VAL HB H 1 1.9 0.002 . 1 . . . . 8 VAL HB . 20085 1 42 . 1 1 8 8 VAL HG11 H 1 0.827 0.001 . 2 . . . . 8 VAL QG1 . 20085 1 43 . 1 1 8 8 VAL HG12 H 1 0.827 0.001 . 2 . . . . 8 VAL QG1 . 20085 1 44 . 1 1 8 8 VAL HG13 H 1 0.827 0.001 . 2 . . . . 8 VAL QG1 . 20085 1 45 . 1 1 8 8 VAL HG21 H 1 0.746 0.002 . 2 . . . . 8 VAL QG2 . 20085 1 46 . 1 1 8 8 VAL HG22 H 1 0.746 0.002 . 2 . . . . 8 VAL QG2 . 20085 1 47 . 1 1 8 8 VAL HG23 H 1 0.746 0.002 . 2 . . . . 8 VAL QG2 . 20085 1 48 . 1 1 9 9 CYS H H 1 8.437 0.002 . 1 . . . . 9 CYS HN . 20085 1 49 . 1 1 9 9 CYS HA H 1 4.895 0.002 . 1 . . . . 9 CYS HA . 20085 1 50 . 1 1 9 9 CYS HB2 H 1 3.124 0.008 . 2 . . . . 9 CYS HB2 . 20085 1 51 . 1 1 9 9 CYS HB3 H 1 2.904 0.002 . 2 . . . . 9 CYS HB3 . 20085 1 52 . 1 1 10 10 PHE H H 1 8.068 0.004 . 1 . . . . 10 PHE HN . 20085 1 53 . 1 1 10 10 PHE HA H 1 4.983 0.002 . 1 . . . . 10 PHE HA . 20085 1 54 . 1 1 10 10 PHE HB2 H 1 3.485 0.002 . 2 . . . . 10 PHE HB2 . 20085 1 55 . 1 1 10 10 PHE HB3 H 1 3.009 0.002 . 2 . . . . 10 PHE HB3 . 20085 1 56 . 1 1 10 10 PHE HD1 H 1 7.363 0.002 . 3 . . . . 10 PHE QD . 20085 1 57 . 1 1 10 10 PHE HD2 H 1 7.363 0.002 . 3 . . . . 10 PHE QD . 20085 1 58 . 1 1 11 11 PRO HA H 1 4.329 0.001 . 1 . . . . 11 PRO HA . 20085 1 59 . 1 1 11 11 PRO HB2 H 1 2.448 0.005 . 2 . . . . 11 PRO HB2 . 20085 1 60 . 1 1 11 11 PRO HB3 H 1 1.92 0.002 . 2 . . . . 11 PRO HB3 . 20085 1 61 . 1 1 11 11 PRO HD2 H 1 4.028 0.007 . 2 . . . . 11 PRO QD . 20085 1 62 . 1 1 11 11 PRO HD3 H 1 4.028 0.007 . 2 . . . . 11 PRO QD . 20085 1 63 . 1 1 11 11 PRO HG2 H 1 2.246 0.002 . 2 . . . . 11 PRO HG2 . 20085 1 64 . 1 1 11 11 PRO HG3 H 1 2.087 0.002 . 2 . . . . 11 PRO HG3 . 20085 1 65 . 1 1 12 12 ASP H H 1 8.038 0.001 . 1 . . . . 12 ASP HN . 20085 1 66 . 1 1 12 12 ASP HA H 1 4.815 0.001 . 1 . . . . 12 ASP HA . 20085 1 67 . 1 1 12 12 ASP HB2 H 1 3.062 0.005 . 2 . . . . 12 ASP HB2 . 20085 1 68 . 1 1 12 12 ASP HB3 H 1 3.005 0.006 . 2 . . . . 12 ASP HB3 . 20085 1 stop_ save_