################################### # 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 30337 _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 $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 TOCSY 20 ms' . . . 30337 1 2 '2D 1H-1H ROESY' . . . 30337 1 3 '2D DQF-COSY' . . . 30337 1 4 '2D 1H-13C HSQC' . . . 30337 1 5 '2D 1H-1H TOCSY 80 ms' . . . 30337 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 PHE HA H 1 4.507 0.002 . 1 . . 7 . A 1 PHE HA . 30337 1 2 . 1 1 1 1 PHE HB2 H 1 3.199 0.006 . 1 . . 9 . A 1 PHE HB2 . 30337 1 3 . 1 1 1 1 PHE HB3 H 1 3.149 0.003 . 1 . . 8 . A 1 PHE HB3 . 30337 1 4 . 1 1 1 1 PHE HD1 H 1 7.240 0.001 . 1 . . 32 . A 1 PHE HD1 . 30337 1 5 . 1 1 1 1 PHE HD2 H 1 7.240 0.001 . 1 . . 32 . A 1 PHE HD2 . 30337 1 6 . 1 1 1 1 PHE H H 1 8.462 0.001 . 1 . . 6 . A 1 PHE H1 . 30337 1 7 . 1 1 1 1 PHE CA C 13 59.760 . . 1 . . 39 . A 1 PHE CA . 30337 1 8 . 1 1 1 1 PHE CB C 13 38.846 . . 1 . . 51 . A 1 PHE CB . 30337 1 9 . 1 1 2 2 VAL H H 1 8.208 0.002 . 1 . . 2 . A 2 VAL H . 30337 1 10 . 1 1 2 2 VAL HA H 1 3.832 0.002 . 1 . . 1 . A 2 VAL HA . 30337 1 11 . 1 1 2 2 VAL HB H 1 2.119 0.004 . 1 . . 3 . A 2 VAL HB . 30337 1 12 . 1 1 2 2 VAL HG11 H 1 0.953 0.003 . 2 . . 4 . A 2 VAL HG11 . 30337 1 13 . 1 1 2 2 VAL HG12 H 1 0.953 0.003 . 2 . . 4 . A 2 VAL HG12 . 30337 1 14 . 1 1 2 2 VAL HG13 H 1 0.953 0.003 . 2 . . 4 . A 2 VAL HG13 . 30337 1 15 . 1 1 2 2 VAL HG21 H 1 0.998 0.004 . 2 . . 5 . A 2 VAL HG21 . 30337 1 16 . 1 1 2 2 VAL HG22 H 1 0.998 0.004 . 2 . . 5 . A 2 VAL HG22 . 30337 1 17 . 1 1 2 2 VAL HG23 H 1 0.998 0.004 . 2 . . 5 . A 2 VAL HG23 . 30337 1 18 . 1 1 2 2 VAL CA C 13 65.860 . . 1 . . 48 . A 2 VAL CA . 30337 1 19 . 1 1 2 2 VAL CB C 13 31.341 . . 1 . . 37 . A 2 VAL CB . 30337 1 20 . 1 1 2 2 VAL CG1 C 13 20.778 . . 2 . . 43 . A 2 VAL CG1 . 30337 1 21 . 1 1 2 2 VAL CG2 C 13 21.300 . . 2 . . 42 . A 2 VAL CG2 . 30337 1 22 . 1 1 3 3 GLY H H 1 7.934 0.002 . 1 . . 26 . A 3 GLY H . 30337 1 23 . 1 1 3 3 GLY HA2 H 1 3.787 0.005 . 2 . . 27 . A 3 GLY HA2 . 30337 1 24 . 1 1 3 3 GLY HA3 H 1 4.075 0.004 . 2 . . 28 . A 3 GLY HA3 . 30337 1 25 . 1 1 3 3 GLY CA C 13 44.976 . . 1 . . 45 . A 3 GLY CA . 30337 1 26 . 1 1 4 4 GLY H H 1 8.002 0.001 . 1 . . 30 . A 4 GLY H . 30337 1 27 . 1 1 4 4 GLY HA2 H 1 3.926 0.006 . 2 . . 29 . A 4 GLY HA2 . 30337 1 28 . 1 1 4 4 GLY HA3 H 1 4.017 0.004 . 2 . . 31 . A 4 GLY HA3 . 30337 1 29 . 1 1 4 4 GLY CA C 13 45.542 . . 1 . . 46 . A 4 GLY CA . 30337 1 30 . 1 1 5 5 THR H H 1 7.918 0.005 . 1 . . 15 . A 5 THR H . 30337 1 31 . 1 1 5 5 THR HA H 1 4.674 0.003 . 1 . . 17 . A 5 THR HA . 30337 1 32 . 1 1 5 5 THR HB H 1 4.387 0.002 . 1 . . 14 . A 5 THR HB . 30337 1 33 . 1 1 5 5 THR HG21 H 1 1.129 0.002 . 1 . . 18 . A 5 THR HG21 . 30337 1 34 . 1 1 5 5 THR HG22 H 1 1.129 0.002 . 1 . . 18 . A 5 THR HG22 . 30337 1 35 . 1 1 5 5 THR HG23 H 1 1.129 0.002 . 1 . . 18 . A 5 THR HG23 . 30337 1 36 . 1 1 5 5 THR CA C 13 59.816 . . 1 . . 50 . A 5 THR CA . 30337 1 37 . 1 1 5 5 THR CB C 13 71.311 . . 1 . . 54 . A 5 THR CB . 30337 1 38 . 1 1 5 5 THR CG2 C 13 21.087 . . 1 . . 41 . A 5 THR CG2 . 30337 1 39 . 1 1 6 6 SER H H 1 8.477 0.001 . 1 . . 19 . A 6 SER H . 30337 1 40 . 1 1 6 6 SER HA H 1 4.196 0.003 . 1 . . 20 . A 6 SER HA . 30337 1 41 . 1 1 6 6 SER HB2 H 1 3.721 0.001 . 1 . . 21 . A 6 SER HB2 . 30337 1 42 . 1 1 6 6 SER CA C 13 59.740 . . 1 . . 49 . A 6 SER CA . 30337 1 43 . 1 1 6 6 SER CB C 13 63.121 . . 1 . . 47 . A 6 SER CB . 30337 1 44 . 1 1 7 7 PHE H H 1 7.700 0.002 . 1 . . 22 . A 7 PHE H . 30337 1 45 . 1 1 7 7 PHE HA H 1 4.597 0.003 . 1 . . 23 . A 7 PHE HA . 30337 1 46 . 1 1 7 7 PHE HB2 H 1 3.003 0.002 . 1 . . 24 . A 7 PHE HB2 . 30337 1 47 . 1 1 7 7 PHE HB3 H 1 3.142 0.002 . 1 . . 25 . A 7 PHE HB3 . 30337 1 48 . 1 1 7 7 PHE HD1 H 1 7.255 0.001 . 1 . . 33 . A 7 PHE HD1 . 30337 1 49 . 1 1 7 7 PHE HD2 H 1 7.255 0.001 . 1 . . 33 . A 7 PHE HD2 . 30337 1 50 . 1 1 7 7 PHE HZ H 1 7.247 0.001 . 1 . . 34 . A 7 PHE HZ . 30337 1 51 . 1 1 7 7 PHE CA C 13 57.112 . . 1 . . 55 . A 7 PHE CA . 30337 1 52 . 1 1 7 7 PHE CB C 13 39.058 0.047 . 1 . . 38 . A 7 PHE CB . 30337 1 53 . 1 1 7 7 PHE CD1 C 13 131.892 . . 1 . . 56 . A 7 PHE CD1 . 30337 1 54 . 1 1 7 7 PHE CD2 C 13 131.892 . . 1 . . 56 . A 7 PHE CD2 . 30337 1 55 . 1 1 8 8 ASP H H 1 7.627 0.003 . 1 . . 11 . A 8 ASP H . 30337 1 56 . 1 1 8 8 ASP HA H 1 4.604 0.001 . 1 . . 10 . A 8 ASP HA . 30337 1 57 . 1 1 8 8 ASP HB2 H 1 2.585 0.002 . 2 . . 12 . A 8 ASP HB2 . 30337 1 58 . 1 1 8 8 ASP HB3 H 1 2.750 0.004 . 2 . . 13 . A 8 ASP HB3 . 30337 1 59 . 1 1 8 8 ASP CA C 13 52.570 . . 1 . . 40 . A 8 ASP CA . 30337 1 60 . 1 1 8 8 ASP CB C 13 38.936 . . 1 . . 53 . A 8 ASP CB . 30337 1 stop_ save_