################################### # 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 34357 _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 TOCSY' . . . 34357 1 2 '2D 1H-1H COSY' . . . 34357 1 3 '2D 1H-1H NOESY' . . . 34357 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 2 2 GLY H H 1 8.741 0.0 . 1 . . . . A 2 GLY H . 34357 1 2 . 1 1 2 2 GLY HA2 H 1 3.980 0.002 . 1 . . . . A 2 GLY HA2 . 34357 1 3 . 1 1 3 3 GLY H H 1 8.319 0.001 . 1 . . . . A 3 GLY H . 34357 1 4 . 1 1 3 3 GLY HA2 H 1 3.957 0.003 . 1 . . . . A 3 GLY HA2 . 34357 1 5 . 1 1 4 4 ARG H H 1 8.182 0.002 . 1 . . . . A 4 ARG H . 34357 1 6 . 1 1 4 4 ARG HA H 1 4.295 0.001 . 1 . . . . A 4 ARG HA . 34357 1 7 . 1 1 4 4 ARG HB2 H 1 1.721 . . 2 . . . . A 4 ARG HB2 . 34357 1 8 . 1 1 4 4 ARG HB3 H 1 1.808 . . 2 . . . . A 4 ARG HB3 . 34357 1 9 . 1 1 4 4 ARG HG2 H 1 1.501 . . 2 . . . . A 4 ARG HG2 . 34357 1 10 . 1 1 4 4 ARG HG3 H 1 1.616 . . 2 . . . . A 4 ARG HG3 . 34357 1 11 . 1 1 5 5 LEU H H 1 8.023 0.0 . 1 . . . . A 5 LEU H . 34357 1 12 . 1 1 5 5 LEU HA H 1 5.449 0.001 . 1 . . . . A 5 LEU HA . 34357 1 13 . 1 1 5 5 LEU HB2 H 1 1.646 . . 1 . . . . A 5 LEU HB2 . 34357 1 14 . 1 1 5 5 LEU HG H 1 1.523 0.001 . 1 . . . . A 5 LEU HG . 34357 1 15 . 1 1 5 5 LEU HD11 H 1 0.811 0.001 . 1 . . . . A 5 LEU HD11 . 34357 1 16 . 1 1 5 5 LEU HD12 H 1 0.811 0.001 . 1 . . . . A 5 LEU HD12 . 34357 1 17 . 1 1 5 5 LEU HD13 H 1 0.811 0.001 . 1 . . . . A 5 LEU HD13 . 34357 1 18 . 1 1 6 6 CYS H H 1 9.347 0.001 . 1 . . . . A 6 CYS H . 34357 1 19 . 1 1 6 6 CYS HA H 1 4.821 0.003 . 1 . . . . A 6 CYS HA . 34357 1 20 . 1 1 6 6 CYS HB2 H 1 2.691 0.008 . 2 . . . . A 6 CYS HB2 . 34357 1 21 . 1 1 6 6 CYS HB3 H 1 2.722 0.006 . 2 . . . . A 6 CYS HB3 . 34357 1 22 . 1 1 7 7 TYR H H 1 8.809 0.002 . 1 . . . . A 7 TYR H . 34357 1 23 . 1 1 7 7 TYR HA H 1 5.568 0.001 . 1 . . . . A 7 TYR HA . 34357 1 24 . 1 1 7 7 TYR HB2 H 1 2.721 . . 2 . . . . A 7 TYR HB2 . 34357 1 25 . 1 1 7 7 TYR HB3 H 1 2.720 0.002 . 2 . . . . A 7 TYR HB3 . 34357 1 26 . 1 1 7 7 TYR HD1 H 1 6.920 0.0 . 1 . . . . A 7 TYR HD1 . 34357 1 27 . 1 1 7 7 TYR HD2 H 1 6.920 0.0 . 1 . . . . A 7 TYR HD2 . 34357 1 28 . 1 1 7 7 TYR HE1 H 1 6.580 0.005 . 1 . . . . A 7 TYR HE1 . 34357 1 29 . 1 1 7 7 TYR HE2 H 1 6.580 0.005 . 1 . . . . A 7 TYR HE2 . 34357 1 30 . 1 1 8 8 CYS H H 1 8.828 0.002 . 1 . . . . A 8 CYS H . 34357 1 31 . 1 1 8 8 CYS HA H 1 4.255 0.0 . 1 . . . . A 8 CYS HA . 34357 1 32 . 1 1 8 8 CYS HB2 H 1 2.592 0.0 . 2 . . . . A 8 CYS HB2 . 34357 1 33 . 1 1 8 8 CYS HB3 H 1 2.376 0.0 . 2 . . . . A 8 CYS HB3 . 34357 1 34 . 1 1 9 9 ARG H H 1 9.128 0.001 . 1 . . . . A 9 ARG H . 34357 1 35 . 1 1 9 9 ARG HA H 1 3.782 0.001 . 1 . . . . A 9 ARG HA . 34357 1 36 . 1 1 9 9 ARG HB2 H 1 1.983 . . 2 . . . . A 9 ARG HB2 . 34357 1 37 . 1 1 9 9 ARG HB3 H 1 1.715 . . 2 . . . . A 9 ARG HB3 . 34357 1 38 . 1 1 9 9 ARG HG2 H 1 1.550 . . 1 . . . . A 9 ARG HG2 . 34357 1 39 . 1 1 10 10 GLY H H 1 6.960 0.004 . 1 . . . . A 10 GLY H . 34357 1 40 . 1 1 10 10 GLY HA2 H 1 3.622 . . 2 . . . . A 10 GLY HA2 . 34357 1 41 . 1 1 10 10 GLY HA3 H 1 4.185 0.001 . 2 . . . . A 10 GLY HA3 . 34357 1 42 . 1 1 11 11 TRP H H 1 7.950 0.003 . 1 . . . . A 11 TRP H . 34357 1 43 . 1 1 11 11 TRP HA H 1 5.047 0.0 . 1 . . . . A 11 TRP HA . 34357 1 44 . 1 1 11 11 TRP HD1 H 1 7.219 0.001 . 1 . . . . A 11 TRP HD1 . 34357 1 45 . 1 1 11 11 TRP HE1 H 1 10.21 0.0 . 1 . . . . A 11 TRP HE1 . 34357 1 46 . 1 1 11 11 TRP HE3 H 1 6.976 0.001 . 1 . . . . A 11 TRP HE3 . 34357 1 47 . 1 1 11 11 TRP HZ2 H 1 7.318 0.001 . 1 . . . . A 11 TRP HZ2 . 34357 1 48 . 1 1 11 11 TRP HZ3 H 1 6.701 0.002 . 1 . . . . A 11 TRP HZ3 . 34357 1 49 . 1 1 11 11 TRP HH2 H 1 6.893 0.003 . 1 . . . . A 11 TRP HH2 . 34357 1 50 . 1 1 12 12 ILE H H 1 9.382 0.003 . 1 . . . . A 12 ILE H . 34357 1 51 . 1 1 12 12 ILE HA H 1 4.825 0.002 . 1 . . . . A 12 ILE HA . 34357 1 52 . 1 1 12 12 ILE HB H 1 2.675 0.003 . 1 . . . . A 12 ILE HB . 34357 1 53 . 1 1 12 12 ILE HG12 H 1 0.921 0.006 . 1 . . . . A 12 ILE HG12 . 34357 1 54 . 1 1 13 13 CYS H H 1 8.907 0.003 . 1 . . . . A 13 CYS H . 34357 1 55 . 1 1 13 13 CYS HA H 1 5.730 0.001 . 1 . . . . A 13 CYS HA . 34357 1 56 . 1 1 14 14 PHE H H 1 9.804 0.004 . 1 . . . . A 14 PHE H . 34357 1 57 . 1 1 14 14 PHE HA H 1 5.502 0.002 . 1 . . . . A 14 PHE HA . 34357 1 58 . 1 1 14 14 PHE HD1 H 1 7.106 0.004 . 1 . . . . A 14 PHE HD1 . 34357 1 59 . 1 1 14 14 PHE HD2 H 1 7.106 0.004 . 1 . . . . A 14 PHE HD2 . 34357 1 60 . 1 1 14 14 PHE HE1 H 1 6.993 0.015 . 1 . . . . A 14 PHE HE1 . 34357 1 61 . 1 1 14 14 PHE HE2 H 1 6.993 0.015 . 1 . . . . A 14 PHE HE2 . 34357 1 62 . 1 1 15 15 CYS H H 1 8.221 0.002 . 1 . . . . A 15 CYS H . 34357 1 63 . 1 1 15 15 CYS HA H 1 3.519 0.0 . 1 . . . . A 15 CYS HA . 34357 1 64 . 1 1 15 15 CYS HG H 1 1.722 . . 1 . . . . A 15 CYS HG . 34357 1 65 . 1 1 16 16 VAL H H 1 8.355 0.001 . 1 . . . . A 16 VAL H . 34357 1 66 . 1 1 16 16 VAL HA H 1 4.129 0.001 . 1 . . . . A 16 VAL HA . 34357 1 67 . 1 1 16 16 VAL HB H 1 2.200 0.002 . 1 . . . . A 16 VAL HB . 34357 1 68 . 1 1 16 16 VAL HG11 H 1 0.900 0.0 . 2 . . . . A 16 VAL HG11 . 34357 1 69 . 1 1 16 16 VAL HG12 H 1 0.900 0.0 . 2 . . . . A 16 VAL HG12 . 34357 1 70 . 1 1 16 16 VAL HG13 H 1 0.900 0.0 . 2 . . . . A 16 VAL HG13 . 34357 1 71 . 1 1 16 16 VAL HG21 H 1 0.400 0.002 . 2 . . . . A 16 VAL HG21 . 34357 1 72 . 1 1 16 16 VAL HG22 H 1 0.400 0.002 . 2 . . . . A 16 VAL HG22 . 34357 1 73 . 1 1 16 16 VAL HG23 H 1 0.400 0.002 . 2 . . . . A 16 VAL HG23 . 34357 1 74 . 1 1 17 17 GLY H H 1 8.183 0.001 . 1 . . . . A 17 GLY H . 34357 1 75 . 1 1 17 17 GLY HA2 H 1 3.899 0.0 . 2 . . . . A 17 GLY HA2 . 34357 1 76 . 1 1 17 17 GLY HA3 H 1 3.785 0.001 . 2 . . . . A 17 GLY HA3 . 34357 1 77 . 1 1 18 18 ARG H H 1 7.728 0.0 . 1 . . . . A 18 ARG H . 34357 1 78 . 1 1 18 18 ARG HA H 1 4.082 . . 1 . . . . A 18 ARG HA . 34357 1 79 . 1 1 18 18 ARG HB2 H 1 1.738 . . 2 . . . . A 18 ARG HB2 . 34357 1 80 . 1 1 18 18 ARG HB3 H 1 1.584 . . 2 . . . . A 18 ARG HB3 . 34357 1 81 . 1 1 18 18 ARG HG2 H 1 1.480 . . 1 . . . . A 18 ARG HG2 . 34357 1 stop_ save_