################################### # 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 5111 _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 '2D NOESY' 1 $sample_1 . 5111 1 2 DQF-COSY 1 $sample_1 . 5111 1 3 TOCSY 1 $sample_1 . 5111 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 2 2 ILE H H 1 7.84 . . . . . . . . . . . 5111 1 2 . 1 1 2 2 ILE HA H 1 4.12 . . . . . . . . . . . 5111 1 3 . 1 1 2 2 ILE HB H 1 1.64 . . . . . . . . . . . 5111 1 4 . 1 1 2 2 ILE HG12 H 1 1.32 . . . . . . . . . . . 5111 1 5 . 1 1 2 2 ILE HG13 H 1 1.32 . . . . . . . . . . . 5111 1 6 . 1 1 2 2 ILE HG21 H 1 1.00 . . . . . . . . . . . 5111 1 7 . 1 1 2 2 ILE HG22 H 1 1.00 . . . . . . . . . . . 5111 1 8 . 1 1 2 2 ILE HG23 H 1 1.00 . . . . . . . . . . . 5111 1 9 . 1 1 2 2 ILE HD11 H 1 0.73 . . . . . . . . . . . 5111 1 10 . 1 1 2 2 ILE HD12 H 1 0.73 . . . . . . . . . . . 5111 1 11 . 1 1 2 2 ILE HD13 H 1 0.73 . . . . . . . . . . . 5111 1 12 . 1 1 3 3 TRP H H 1 8.01 . . . . . . . . . . . 5111 1 13 . 1 1 3 3 TRP HA H 1 4.52 . . . . . . . . . . . 5111 1 14 . 1 1 3 3 TRP HB2 H 1 2.97 . . . . . . . . . . . 5111 1 15 . 1 1 3 3 TRP HB3 H 1 3.12 . . . . . . . . . . . 5111 1 16 . 1 1 3 3 TRP HD1 H 1 7.14 . . . . . . . . . . . 5111 1 17 . 1 1 3 3 TRP HE3 H 1 7.55 . . . . . . . . . . . 5111 1 18 . 1 1 3 3 TRP HZ2 H 1 6.95 . . . . . . . . . . . 5111 1 19 . 1 1 3 3 TRP HZ3 H 1 7.04 . . . . . . . . . . . 5111 1 20 . 1 1 3 3 TRP HH2 H 1 7.30 . . . . . . . . . . . 5111 1 21 . 1 1 4 4 GLY H H 1 8.17 . . . . . . . . . . . 5111 1 22 . 1 1 4 4 GLY HA2 H 1 3.70 . . . . . . . . . . . 5111 1 23 . 1 1 4 4 GLY HA3 H 1 3.78 . . . . . . . . . . . 5111 1 24 . 1 1 5 5 CYS H H 1 8.11 . . . . . . . . . . . 5111 1 25 . 1 1 5 5 CYS HA H 1 4.55 . . . . . . . . . . . 5111 1 26 . 1 1 5 5 CYS HB2 H 1 2.82 . . . . . . . . . . . 5111 1 27 . 1 1 5 5 CYS HB3 H 1 3.18 . . . . . . . . . . . 5111 1 28 . 1 1 6 6 BSE H H 1 7.99 . . . . . . . . . . . 5111 1 29 . 1 1 6 6 BSE HA H 1 4.05 . . . . . . . . . . . 5111 1 30 . 1 1 6 6 BSE HB2 H 1 3.34 . . . . . . . . . . . 5111 1 31 . 1 1 6 6 BSE HB3 H 1 3.42 . . . . . . . . . . . 5111 1 32 . 1 1 6 6 BSE HG2 H 1 2.46 . . . . . . . . . . . 5111 1 33 . 1 1 6 6 BSE HG3 H 1 2.39 . . . . . . . . . . . 5111 1 34 . 1 1 6 6 BSE HD H 1 4.83 . . . . . . . . . . . 5111 1 35 . 1 1 7 7 GLY H H 1 8.18 . . . . . . . . . . . 5111 1 36 . 1 1 7 7 GLY HA2 H 1 3.70 . . . . . . . . . . . 5111 1 37 . 1 1 7 7 GLY HA3 H 1 3.70 . . . . . . . . . . . 5111 1 38 . 1 1 8 8 LYS H H 1 7.99 . . . . . . . . . . . 5111 1 39 . 1 1 8 8 LYS HA H 1 4.07 . . . . . . . . . . . 5111 1 40 . 1 1 8 8 LYS HB2 H 1 1.77 . . . . . . . . . . . 5111 1 41 . 1 1 8 8 LYS HB3 H 1 1.77 . . . . . . . . . . . 5111 1 42 . 1 1 8 8 LYS HG2 H 1 1.53 . . . . . . . . . . . 5111 1 43 . 1 1 8 8 LYS HG3 H 1 1.53 . . . . . . . . . . . 5111 1 44 . 1 1 8 8 LYS HD2 H 1 1.32 . . . . . . . . . . . 5111 1 45 . 1 1 8 8 LYS HD3 H 1 1.32 . . . . . . . . . . . 5111 1 46 . 1 1 8 8 LYS HE2 H 1 2.78 . . . . . . . . . . . 5111 1 47 . 1 1 8 8 LYS HE3 H 1 2.78 . . . . . . . . . . . 5111 1 48 . 1 1 8 8 LYS HZ1 H 1 7.63 . . . . . . . . . . . 5111 1 49 . 1 1 8 8 LYS HZ2 H 1 7.63 . . . . . . . . . . . 5111 1 50 . 1 1 8 8 LYS HZ3 H 1 7.63 . . . . . . . . . . . 5111 1 51 . 1 1 9 9 LEU H H 1 7.88 . . . . . . . . . . . 5111 1 52 . 1 1 9 9 LEU HA H 1 4.22 . . . . . . . . . . . 5111 1 53 . 1 1 9 9 LEU HB2 H 1 1.48 . . . . . . . . . . . 5111 1 54 . 1 1 9 9 LEU HB3 H 1 1.58 . . . . . . . . . . . 5111 1 55 . 1 1 9 9 LEU HD11 H 1 0.82 . . . . . . . . . . . 5111 1 56 . 1 1 9 9 LEU HD12 H 1 0.82 . . . . . . . . . . . 5111 1 57 . 1 1 9 9 LEU HD13 H 1 0.82 . . . . . . . . . . . 5111 1 58 . 1 1 9 9 LEU HD21 H 1 0.89 . . . . . . . . . . . 5111 1 59 . 1 1 9 9 LEU HD22 H 1 0.89 . . . . . . . . . . . 5111 1 60 . 1 1 9 9 LEU HD23 H 1 0.89 . . . . . . . . . . . 5111 1 61 . 1 1 10 10 ILE H H 1 7.47 . . . . . . . . . . . 5111 1 62 . 1 1 10 10 ILE HA H 1 4.17 . . . . . . . . . . . 5111 1 63 . 1 1 10 10 ILE HB H 1 1.74 . . . . . . . . . . . 5111 1 64 . 1 1 10 10 ILE HG12 H 1 1.43 . . . . . . . . . . . 5111 1 65 . 1 1 10 10 ILE HG13 H 1 1.43 . . . . . . . . . . . 5111 1 66 . 1 1 10 10 ILE HG21 H 1 1.04 . . . . . . . . . . . 5111 1 67 . 1 1 10 10 ILE HG22 H 1 1.04 . . . . . . . . . . . 5111 1 68 . 1 1 10 10 ILE HG23 H 1 1.04 . . . . . . . . . . . 5111 1 69 . 1 1 10 10 ILE HD11 H 1 0.79 . . . . . . . . . . . 5111 1 70 . 1 1 10 10 ILE HD12 H 1 0.79 . . . . . . . . . . . 5111 1 71 . 1 1 10 10 ILE HD13 H 1 0.79 . . . . . . . . . . . 5111 1 72 . 1 1 11 11 CYS H H 1 8.43 . . . . . . . . . . . 5111 1 73 . 1 1 11 11 CYS HA H 1 4.68 . . . . . . . . . . . 5111 1 74 . 1 1 11 11 CYS HB2 H 1 2.92 . . . . . . . . . . . 5111 1 75 . 1 1 11 11 CYS HB3 H 1 3.13 . . . . . . . . . . . 5111 1 76 . 1 1 12 12 THR H H 1 7.74 . . . . . . . . . . . 5111 1 77 . 1 1 12 12 THR HA H 1 4.44 . . . . . . . . . . . 5111 1 78 . 1 1 12 12 THR HB H 1 4.00 . . . . . . . . . . . 5111 1 79 . 1 1 12 12 THR HG1 H 1 5.26 . . . . . . . . . . . 5111 1 80 . 1 1 12 12 THR HG21 H 1 1.03 . . . . . . . . . . . 5111 1 81 . 1 1 12 12 THR HG22 H 1 1.03 . . . . . . . . . . . 5111 1 82 . 1 1 12 12 THR HG23 H 1 1.03 . . . . . . . . . . . 5111 1 83 . 1 1 13 13 THR H H 1 7.76 . . . . . . . . . . . 5111 1 84 . 1 1 13 13 THR HA H 1 4.21 . . . . . . . . . . . 5111 1 85 . 1 1 13 13 THR HB H 1 4.04 . . . . . . . . . . . 5111 1 86 . 1 1 13 13 THR HG1 H 1 4.83 . . . . . . . . . . . 5111 1 87 . 1 1 13 13 THR HG21 H 1 1.05 . . . . . . . . . . . 5111 1 88 . 1 1 13 13 THR HG22 H 1 1.05 . . . . . . . . . . . 5111 1 89 . 1 1 13 13 THR HG23 H 1 1.05 . . . . . . . . . . . 5111 1 90 . 1 1 14 14 ALA H H 1 8.01 . . . . . . . . . . . 5111 1 91 . 1 1 14 14 ALA HA H 1 4.18 . . . . . . . . . . . 5111 1 92 . 1 1 14 14 ALA HB1 H 1 1.26 . . . . . . . . . . . 5111 1 93 . 1 1 14 14 ALA HB2 H 1 1.26 . . . . . . . . . . . 5111 1 94 . 1 1 14 14 ALA HB3 H 1 1.26 . . . . . . . . . . . 5111 1 stop_ save_