################################### # 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 30884 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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' . . . 30884 1 2 '2D 1H-1H NOESY' . . . 30884 1 3 '2D 1H-13C HSQC' . . . 30884 1 4 '2D 1H-15N HSQC' . . . 30884 1 5 '2D 1H-1H TOCSY' . . . 30884 1 6 '2D 1H-1H TOCSY' . . . 30884 1 7 '2D 1H-1H TOCSY' . . . 30884 1 8 '2D 1H-1H TOCSY' . . . 30884 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLY H H 1 7.920 0.000 . . . . . A A 1 GLY H1 . 30884 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.556 0.000 . . . . . A A 1 GLY HA2 . 30884 1 3 . 1 . 1 1 1 GLY CA C 13 45.475 0.000 . . . . . A A 1 GLY CA . 30884 1 4 . 1 . 1 1 1 GLY N N 15 104.407 0.000 . . . . . A A 1 GLY N . 30884 1 5 . 1 . 1 2 2 TYR H H 1 7.474 0.000 . . . . . A A 2 TYR H . 30884 1 6 . 1 . 1 2 2 TYR HA H 1 4.608 0.000 . . . . . A A 2 TYR HA . 30884 1 7 . 1 . 1 2 2 TYR HB2 H 1 3.051 0.000 . . . . . A A 2 TYR HB2 . 30884 1 8 . 1 . 1 2 2 TYR HB3 H 1 2.822 0.000 . . . . . A A 2 TYR HB3 . 30884 1 9 . 1 . 1 2 2 TYR HD1 H 1 7.182 0.000 . . . . . A A 2 TYR HD1 . 30884 1 10 . 1 . 1 2 2 TYR HD2 H 1 7.182 0.000 . . . . . A A 2 TYR HD2 . 30884 1 11 . 1 . 1 2 2 TYR CA C 13 57.518 0.000 . . . . . A A 2 TYR CA . 30884 1 12 . 1 . 1 2 2 TYR CB C 13 39.126 0.000 . . . . . A A 2 TYR CB . 30884 1 13 . 1 . 1 2 2 TYR N N 15 115.874 0.000 . . . . . A A 2 TYR N . 30884 1 14 . 1 . 1 3 3 PHE H H 1 7.974 0.000 . . . . . A A 3 PHE H . 30884 1 15 . 1 . 1 3 3 PHE HA H 1 4.647 0.000 . . . . . A A 3 PHE HA . 30884 1 16 . 1 . 1 3 3 PHE HB2 H 1 3.116 0.000 . . . . . A A 3 PHE HB2 . 30884 1 17 . 1 . 1 3 3 PHE HB3 H 1 3.058 0.000 . . . . . A A 3 PHE HB3 . 30884 1 18 . 1 . 1 3 3 PHE CA C 13 56.398 0.000 . . . . . A A 3 PHE CA . 30884 1 19 . 1 . 1 3 3 PHE CB C 13 40.216 0.000 . . . . . A A 3 PHE CB . 30884 1 20 . 1 . 1 3 3 PHE N N 15 122.026 0.000 . . . . . A A 3 PHE N . 30884 1 21 . 1 . 1 4 4 PRO HA H 1 3.960 0.000 . . . . . A A 4 PRO HA . 30884 1 22 . 1 . 1 4 4 PRO HB2 H 1 1.935 0.000 . . . . . A A 4 PRO HB2 . 30884 1 23 . 1 . 1 4 4 PRO HB3 H 1 1.531 0.000 . . . . . A A 4 PRO HB3 . 30884 1 24 . 1 . 1 4 4 PRO HG2 H 1 1.749 0.000 . . . . . A A 4 PRO HG2 . 30884 1 25 . 1 . 1 4 4 PRO HG3 H 1 1.667 0.000 . . . . . A A 4 PRO HG3 . 30884 1 26 . 1 . 1 4 4 PRO HD2 H 1 3.592 0.000 . . . . . A A 4 PRO HD2 . 30884 1 27 . 1 . 1 4 4 PRO HD3 H 1 3.484 0.000 . . . . . A A 4 PRO HD3 . 30884 1 28 . 1 . 1 4 4 PRO CA C 13 63.353 0.000 . . . . . A A 4 PRO CA . 30884 1 29 . 1 . 1 4 4 PRO CB C 13 33.630 0.000 . . . . . A A 4 PRO CB . 30884 1 30 . 1 . 1 4 4 PRO CG C 13 24.335 0.000 . . . . . A A 4 PRO CG . 30884 1 31 . 1 . 1 5 5 VAL H H 1 7.052 0.000 . . . . . A A 5 VAL H . 30884 1 32 . 1 . 1 5 5 VAL HA H 1 4.422 0.000 . . . . . A A 5 VAL HA . 30884 1 33 . 1 . 1 5 5 VAL HB H 1 2.353 0.000 . . . . . A A 5 VAL HB . 30884 1 34 . 1 . 1 5 5 VAL HG11 H 1 1.011 0.000 . . . . . A A 5 VAL HG11 . 30884 1 35 . 1 . 1 5 5 VAL HG12 H 1 1.011 0.000 . . . . . A A 5 VAL HG12 . 30884 1 36 . 1 . 1 5 5 VAL HG13 H 1 1.011 0.000 . . . . . A A 5 VAL HG13 . 30884 1 37 . 1 . 1 5 5 VAL HG21 H 1 0.976 0.000 . . . . . A A 5 VAL HG21 . 30884 1 38 . 1 . 1 5 5 VAL HG22 H 1 0.976 0.000 . . . . . A A 5 VAL HG22 . 30884 1 39 . 1 . 1 5 5 VAL HG23 H 1 0.976 0.000 . . . . . A A 5 VAL HG23 . 30884 1 40 . 1 . 1 5 5 VAL CA C 13 60.402 0.000 . . . . . A A 5 VAL CA . 30884 1 41 . 1 . 1 5 5 VAL CB C 13 32.714 0.000 . . . . . A A 5 VAL CB . 30884 1 42 . 1 . 1 5 5 VAL CG1 C 13 20.196 0.000 . . . . . A A 5 VAL CG1 . 30884 1 43 . 1 . 1 5 5 VAL CG2 C 13 21.383 0.000 . . . . . A A 5 VAL CG2 . 30884 1 44 . 1 . 1 5 5 VAL N N 15 106.510 0.000 . . . . . A A 5 VAL N . 30884 1 45 . 1 . 1 6 6 GLY H H 1 7.935 0.000 . . . . . A A 6 GLY H . 30884 1 46 . 1 . 1 6 6 GLY HA2 H 1 3.634 0.000 . . . . . A A 6 GLY HA2 . 30884 1 47 . 1 . 1 6 6 GLY CA C 13 45.814 0.000 . . . . . A A 6 GLY CA . 30884 1 48 . 1 . 1 6 6 GLY N N 15 106.488 0.000 . . . . . A A 6 GLY N . 30884 1 49 . 1 . 1 7 7 VAL H H 1 7.439 0.000 . . . . . A A 7 VAL H . 30884 1 50 . 1 . 1 7 7 VAL HA H 1 4.135 0.000 . . . . . A A 7 VAL HA . 30884 1 51 . 1 . 1 7 7 VAL HB H 1 2.038 0.000 . . . . . A A 7 VAL HB . 30884 1 52 . 1 . 1 7 7 VAL HG11 H 1 1.005 0.000 . . . . . A A 7 VAL HG11 . 30884 1 53 . 1 . 1 7 7 VAL HG12 H 1 1.005 0.000 . . . . . A A 7 VAL HG12 . 30884 1 54 . 1 . 1 7 7 VAL HG13 H 1 1.005 0.000 . . . . . A A 7 VAL HG13 . 30884 1 55 . 1 . 1 7 7 VAL HG21 H 1 0.961 0.000 . . . . . A A 7 VAL HG21 . 30884 1 56 . 1 . 1 7 7 VAL HG22 H 1 0.961 0.000 . . . . . A A 7 VAL HG22 . 30884 1 57 . 1 . 1 7 7 VAL HG23 H 1 0.961 0.000 . . . . . A A 7 VAL HG23 . 30884 1 58 . 1 . 1 7 7 VAL CA C 13 62.539 0.000 . . . . . A A 7 VAL CA . 30884 1 59 . 1 . 1 7 7 VAL CB C 13 32.544 0.000 . . . . . A A 7 VAL CB . 30884 1 60 . 1 . 1 7 7 VAL CG1 C 13 20.976 0.000 . . . . . A A 7 VAL CG1 . 30884 1 61 . 1 . 1 7 7 VAL CG2 C 13 20.298 0.000 . . . . . A A 7 VAL CG2 . 30884 1 62 . 1 . 1 7 7 VAL N N 15 115.761 0.000 . . . . . A A 7 VAL N . 30884 1 63 . 1 . 1 8 8 ASP H H 1 8.219 0.001 . . . . . A A 8 ASP H . 30884 1 64 . 1 . 1 8 8 ASP HA H 1 4.454 0.000 . . . . . A A 8 ASP HA . 30884 1 65 . 1 . 1 8 8 ASP HB2 H 1 3.062 0.000 . . . . . A A 8 ASP HB2 . 30884 1 66 . 1 . 1 8 8 ASP HB3 H 1 2.879 0.000 . . . . . A A 8 ASP HB3 . 30884 1 67 . 1 . 1 8 8 ASP CA C 13 53.888 0.000 . . . . . A A 8 ASP CA . 30884 1 68 . 1 . 1 8 8 ASP CB C 13 37.565 0.000 . . . . . A A 8 ASP CB . 30884 1 stop_ save_