################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6039 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6039 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 DNE H H 1 6.35 . . 1 . . . . . . . . 6039 1 2 . 1 1 1 1 DNE HA H 1 4.20 . . 1 . . . . . . . . 6039 1 3 . 1 1 1 1 DNE HB2 H 1 1.63 . . 1 . . . . . . . . 6039 1 4 . 1 1 1 1 DNE HG2 H 1 2.04 . . 1 . . . . . . . . 6039 1 5 . 1 1 1 1 DNE HD2 H 1 1.36 . . 1 . . . . . . . . 6039 1 6 . 1 1 1 1 DNE HE1 H 1 0.90 . . 1 . . . . . . . . 6039 1 7 . 1 1 1 1 DNE CA C 13 52.988 . . 1 . . . . . . . . 6039 1 8 . 1 1 2 2 NLE H H 1 6.94 . . 1 . . . . . . . . 6039 1 9 . 1 1 2 2 NLE HA H 1 4.54 . . 1 . . . . . . . . 6039 1 10 . 1 1 2 2 NLE HB2 H 1 1.74 . . 1 . . . . . . . . 6039 1 11 . 1 1 2 2 NLE HG2 H 1 1.64 . . 1 . . . . . . . . 6039 1 12 . 1 1 2 2 NLE HD2 H 1 1.35 . . 1 . . . . . . . . 6039 1 13 . 1 1 2 2 NLE HE1 H 1 0.88 . . 1 . . . . . . . . 6039 1 14 . 1 1 2 2 NLE CA C 13 51.951 . . 1 . . . . . . . . 6039 1 15 . 1 1 3 3 DNE H H 1 8.24 . . 1 . . . . . . . . 6039 1 16 . 1 1 3 3 DNE HA H 1 4.48 . . 1 . . . . . . . . 6039 1 17 . 1 1 3 3 DNE HB2 H 1 1.68 . . 1 . . . . . . . . 6039 1 18 . 1 1 3 3 DNE HG2 H 1 1.95 . . 1 . . . . . . . . 6039 1 19 . 1 1 3 3 DNE HD2 H 1 1.34 . . 1 . . . . . . . . 6039 1 20 . 1 1 3 3 DNE HE1 H 1 0.90 . . 1 . . . . . . . . 6039 1 21 . 1 1 3 3 DNE CA C 13 50.700 . . 1 . . . . . . . . 6039 1 22 . 1 1 4 4 NLE H H 1 6.64 . . 1 . . . . . . . . 6039 1 23 . 1 1 4 4 NLE HA H 1 4.50 . . 1 . . . . . . . . 6039 1 24 . 1 1 4 4 NLE HB2 H 1 1.56 . . 1 . . . . . . . . 6039 1 25 . 1 1 4 4 NLE HG2 H 1 1.72 . . 1 . . . . . . . . 6039 1 26 . 1 1 4 4 NLE HD2 H 1 1.26 . . 1 . . . . . . . . 6039 1 27 . 1 1 4 4 NLE HE1 H 1 0.85 . . 1 . . . . . . . . 6039 1 28 . 1 1 4 4 NLE CA C 13 51.992 . . 1 . . . . . . . . 6039 1 29 . 1 1 5 5 DNE H H 1 8.43 . . 1 . . . . . . . . 6039 1 30 . 1 1 5 5 DNE HA H 1 4.35 . . 1 . . . . . . . . 6039 1 31 . 1 1 5 5 DNE HB2 H 1 1.70 . . 1 . . . . . . . . 6039 1 32 . 1 1 5 5 DNE HG2 H 1 1.67 . . 1 . . . . . . . . 6039 1 33 . 1 1 5 5 DNE HD2 H 1 1.22 . . 1 . . . . . . . . 6039 1 34 . 1 1 5 5 DNE HE1 H 1 0.90 . . 1 . . . . . . . . 6039 1 35 . 1 1 5 5 DNE CA C 13 51.204 . . 1 . . . . . . . . 6039 1 36 . 1 1 6 6 NLE H H 1 7.98 . . 1 . . . . . . . . 6039 1 37 . 1 1 6 6 NLE HA H 1 4.35 . . 1 . . . . . . . . 6039 1 38 . 1 1 6 6 NLE HB2 H 1 1.83 . . 1 . . . . . . . . 6039 1 39 . 1 1 6 6 NLE HG2 H 1 1.75 . . 1 . . . . . . . . 6039 1 40 . 1 1 6 6 NLE HD2 H 1 1.35 . . 1 . . . . . . . . 6039 1 41 . 1 1 6 6 NLE HE1 H 1 0.89 . . 1 . . . . . . . . 6039 1 42 . 1 1 6 6 NLE CA C 13 53.032 . . 1 . . . . . . . . 6039 1 43 . 1 1 7 7 DNE H H 1 7.72 . . 1 . . . . . . . . 6039 1 44 . 1 1 7 7 DNE HA H 1 4.41 . . 1 . . . . . . . . 6039 1 45 . 1 1 7 7 DNE HB2 H 1 1.59 . . 1 . . . . . . . . 6039 1 46 . 1 1 7 7 DNE HG2 H 1 1.72 . . 1 . . . . . . . . 6039 1 47 . 1 1 7 7 DNE HD2 H 1 1.26 . . 1 . . . . . . . . 6039 1 48 . 1 1 7 7 DNE HE1 H 1 0.86 . . 1 . . . . . . . . 6039 1 49 . 1 1 7 7 DNE CA C 13 51.712 . . 1 . . . . . . . . 6039 1 50 . 1 1 8 8 NLE H H 1 8.44 . . 1 . . . . . . . . 6039 1 51 . 1 1 8 8 NLE HA H 1 4.64 . . 1 . . . . . . . . 6039 1 52 . 1 1 8 8 NLE HB2 H 1 1.79 . . 1 . . . . . . . . 6039 1 53 . 1 1 8 8 NLE HG2 H 1 1.57 . . 1 . . . . . . . . 6039 1 54 . 1 1 8 8 NLE HD2 H 1 1.26 . . 1 . . . . . . . . 6039 1 55 . 1 1 8 8 NLE HE1 H 1 0.84 . . 1 . . . . . . . . 6039 1 56 . 1 1 8 8 NLE CA C 13 48.722 . . 1 . . . . . . . . 6039 1 57 . 1 1 9 9 DNM HA H 1 5.21 . . 1 . . . . . . . . 6039 1 58 . 1 1 9 9 DNM HB2 H 1 1.61 . . 1 . . . . . . . . 6039 1 59 . 1 1 9 9 DNM HG2 H 1 1.84 . . 1 . . . . . . . . 6039 1 60 . 1 1 9 9 DNM HD2 H 1 1.20 . . 1 . . . . . . . . 6039 1 61 . 1 1 9 9 DNM HE1 H 1 0.86 . . 1 . . . . . . . . 6039 1 62 . 1 1 9 9 DNM HC3 H 1 3.01 . . 1 . . . . . . . . 6039 1 63 . 1 1 9 9 DNM CA C 13 54.873 . . 1 . . . . . . . . 6039 1 64 . 1 1 10 10 NLE H H 1 8.21 . . 1 . . . . . . . . 6039 1 65 . 1 1 10 10 NLE HA H 1 4.37 . . 1 . . . . . . . . 6039 1 66 . 1 1 10 10 NLE HB2 H 1 1.64 . . 1 . . . . . . . . 6039 1 67 . 1 1 10 10 NLE HG2 H 1 1.86 . . 1 . . . . . . . . 6039 1 68 . 1 1 10 10 NLE HD2 H 1 1.26 . . 1 . . . . . . . . 6039 1 69 . 1 1 10 10 NLE HE1 H 1 0.86 . . 1 . . . . . . . . 6039 1 70 . 1 1 10 10 NLE CA C 13 53.028 . . 1 . . . . . . . . 6039 1 71 . 1 1 11 11 DNE H H 1 6.99 . . 1 . . . . . . . . 6039 1 72 . 1 1 11 11 DNE HA H 1 4.58 . . 1 . . . . . . . . 6039 1 73 . 1 1 11 11 DNE HB2 H 1 1.73 . . 1 . . . . . . . . 6039 1 74 . 1 1 11 11 DNE HG2 H 1 1.86 . . 1 . . . . . . . . 6039 1 75 . 1 1 11 11 DNE HD2 H 1 1.31 . . 1 . . . . . . . . 6039 1 76 . 1 1 11 11 DNE HE1 H 1 0.88 . . 1 . . . . . . . . 6039 1 77 . 1 1 11 11 DNE CA C 13 52.435 . . 1 . . . . . . . . 6039 1 78 . 1 1 12 12 NLE H H 1 7.45 . . 1 . . . . . . . . 6039 1 79 . 1 1 12 12 NLE HA H 1 4.45 . . 1 . . . . . . . . 6039 1 80 . 1 1 12 12 NLE HB2 H 1 1.68 . . 1 . . . . . . . . 6039 1 81 . 1 1 12 12 NLE HG2 H 1 1.82 . . 1 . . . . . . . . 6039 1 82 . 1 1 12 12 NLE HD2 H 1 1.30 . . 1 . . . . . . . . 6039 1 83 . 1 1 12 12 NLE HE1 H 1 0.88 . . 1 . . . . . . . . 6039 1 84 . 1 1 12 12 NLE CA C 13 51.536 . . 1 . . . . . . . . 6039 1 stop_ save_