################################### # 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 6422 _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 . 6422 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 TYR HA H 1 3.986 0.001 . . . . . . . . . . 6422 1 2 . 1 1 1 1 TYR HB2 H 1 3.029 0.000 . . . . . . . . . . 6422 1 3 . 1 1 1 1 TYR HB3 H 1 2.763 0.000 . . . . . . . . . . 6422 1 4 . 1 1 1 1 TYR HD1 H 1 7.026 0.000 . . . . . . . . . . 6422 1 5 . 1 1 1 1 TYR HE1 H 1 6.667 0.000 . . . . . . . . . . 6422 1 6 . 1 1 2 2 CYS H H 1 8.815 0.000 . . . . . . . . . . 6422 1 7 . 1 1 2 2 CYS HA H 1 4.744 0.000 . . . . . . . . . . 6422 1 8 . 1 1 2 2 CYS HB2 H 1 3.021 0.001 . . . . . . . . . . 6422 1 9 . 1 1 2 2 CYS HB3 H 1 2.947 0.001 . . . . . . . . . . 6422 1 10 . 1 1 3 3 LYS H H 1 8.578 0.001 . . . . . . . . . . 6422 1 11 . 1 1 3 3 LYS HA H 1 4.269 0.002 . . . . . . . . . . 6422 1 12 . 1 1 3 3 LYS HB2 H 1 1.521 0.000 . . . . . . . . . . 6422 1 13 . 1 1 3 3 LYS HG2 H 1 1.252 0.002 . . . . . . . . . . 6422 1 14 . 1 1 3 3 LYS HG3 H 1 1.175 0.003 . . . . . . . . . . 6422 1 15 . 1 1 3 3 LYS HD2 H 1 1.462 0.000 . . . . . . . . . . 6422 1 16 . 1 1 3 3 LYS HE2 H 1 2.663 0.000 . . . . . . . . . . 6422 1 17 . 1 1 4 4 AA4 H H 1 8.089 0.001 . . . . . . . . . . 6422 1 18 . 1 1 4 4 AA4 HA H 1 4.314 0.002 . . . . . . . . . . 6422 1 19 . 1 1 4 4 AA4 HB2 H 1 1.980 0.001 . . . . . . . . . . 6422 1 20 . 1 1 4 4 AA4 HB3 H 1 1.874 0.001 . . . . . . . . . . 6422 1 21 . 1 1 4 4 AA4 HG1 H 1 1.593 0.001 . . . . . . . . . . 6422 1 22 . 1 1 5 5 PHE H H 1 7.994 0.003 . . . . . . . . . . 6422 1 23 . 1 1 5 5 PHE HA H 1 4.496 0.004 . . . . . . . . . . 6422 1 24 . 1 1 5 5 PHE HB2 H 1 2.678 0.003 . . . . . . . . . . 6422 1 25 . 1 1 5 5 PHE HB3 H 1 2.552 0.001 . . . . . . . . . . 6422 1 26 . 1 1 5 5 PHE HD1 H 1 6.726 0.003 . . . . . . . . . . 6422 1 27 . 1 1 5 5 PHE HE1 H 1 6.922 0.003 . . . . . . . . . . 6422 1 28 . 1 1 5 5 PHE HZ H 1 7.013 0.003 . . . . . . . . . . 6422 1 29 . 1 1 6 6 DTR H H 1 8.104 0.002 . . . . . . . . . . 6422 1 30 . 1 1 6 6 DTR HA H 1 4.352 0.001 . . . . . . . . . . 6422 1 31 . 1 1 6 6 DTR HB2 H 1 2.722 0.001 . . . . . . . . . . 6422 1 32 . 1 1 6 6 DTR HB3 H 1 2.673 0.001 . . . . . . . . . . 6422 1 33 . 1 1 6 6 DTR HD1 H 1 7.011 0.003 . . . . . . . . . . 6422 1 34 . 1 1 6 6 DTR HE3 H 1 7.539 0.001 . . . . . . . . . . 6422 1 35 . 1 1 6 6 DTR HE1 H 1 10.758 0.003 . . . . . . . . . . 6422 1 36 . 1 1 6 6 DTR HZ2 H 1 7.314 0.001 . . . . . . . . . . 6422 1 37 . 1 1 6 6 DTR HZ3 H 1 7.008 0.001 . . . . . . . . . . 6422 1 38 . 1 1 6 6 DTR HH2 H 1 7.083 0.001 . . . . . . . . . . 6422 1 39 . 1 1 7 7 IAM H H 1 8.694 0.002 . . . . . . . . . . 6422 1 40 . 1 1 7 7 IAM HA H 1 4.442 0.001 . . . . . . . . . . 6422 1 41 . 1 1 7 7 IAM HB2 H 1 3.054 0.002 . . . . . . . . . . 6422 1 42 . 1 1 7 7 IAM HB3 H 1 2.756 0.003 . . . . . . . . . . 6422 1 43 . 1 1 7 7 IAM HD1 H 1 7.261 0.003 . . . . . . . . . . 6422 1 44 . 1 1 7 7 IAM HE1 H 1 7.306 0.001 . . . . . . . . . . 6422 1 45 . 1 1 7 7 IAM HK H 1 1.130 0.001 . . . . . . . . . . 6422 1 46 . 1 1 7 7 IAM HI H 1 3.124 0.002 . . . . . . . . . . 6422 1 47 . 1 1 7 7 IAM HT H 1 3.996 0.002 . . . . . . . . . . 6422 1 48 . 1 1 8 8 THR H H 1 7.651 0.003 . . . . . . . . . . 6422 1 49 . 1 1 8 8 THR HA H 1 4.188 0.002 . . . . . . . . . . 6422 1 50 . 1 1 8 8 THR HB H 1 3.930 0.001 . . . . . . . . . . 6422 1 51 . 1 1 8 8 THR HG21 H 1 0.897 0.002 . . . . . . . . . . 6422 1 52 . 1 1 8 8 THR HG22 H 1 0.897 0.002 . . . . . . . . . . 6422 1 53 . 1 1 8 8 THR HG23 H 1 0.897 0.002 . . . . . . . . . . 6422 1 54 . 1 1 9 9 PHE H H 1 7.681 0.000 . . . . . . . . . . 6422 1 55 . 1 1 9 9 PHE HA H 1 4.597 0.001 . . . . . . . . . . 6422 1 56 . 1 1 9 9 PHE HB2 H 1 2.961 0.000 . . . . . . . . . . 6422 1 57 . 1 1 9 9 PHE HB3 H 1 2.771 0.002 . . . . . . . . . . 6422 1 58 . 1 1 9 9 PHE HD1 H 1 7.109 0.002 . . . . . . . . . . 6422 1 59 . 1 1 9 9 PHE HE1 H 1 7.137 0.001 . . . . . . . . . . 6422 1 60 . 1 1 10 10 LYS H H 1 7.972 0.001 . . . . . . . . . . 6422 1 61 . 1 1 10 10 LYS HA H 1 4.531 0.001 . . . . . . . . . . 6422 1 62 . 1 1 10 10 LYS HB2 H 1 1.613 0.001 . . . . . . . . . . 6422 1 63 . 1 1 10 10 LYS HB3 H 1 1.437 0.001 . . . . . . . . . . 6422 1 64 . 1 1 10 10 LYS HG2 H 1 1.260 0.001 . . . . . . . . . . 6422 1 65 . 1 1 10 10 LYS HD2 H 1 1.112 0.001 . . . . . . . . . . 6422 1 66 . 1 1 10 10 LYS HE2 H 1 3.064 0.003 . . . . . . . . . . 6422 1 67 . 1 1 10 10 LYS HE3 H 1 2.990 0.004 . . . . . . . . . . 6422 1 68 . 1 1 10 10 LYS HZ1 H 1 7.576 0.001 . . . . . . . . . . 6422 1 69 . 1 1 10 10 LYS HZ2 H 1 7.576 0.001 . . . . . . . . . . 6422 1 70 . 1 1 10 10 LYS HZ3 H 1 7.576 0.001 . . . . . . . . . . 6422 1 71 . 1 1 11 11 SER H H 1 8.237 0.001 . . . . . . . . . . 6422 1 72 . 1 1 11 11 SER HA H 1 4.409 0.001 . . . . . . . . . . 6422 1 73 . 1 1 11 11 SER HB2 H 1 3.595 0.001 . . . . . . . . . . 6422 1 74 . 1 1 12 12 CYS H H 1 8.236 0.003 . . . . . . . . . . 6422 1 75 . 1 1 12 12 CYS HA H 1 4.558 0.001 . . . . . . . . . . 6422 1 76 . 1 1 12 12 CYS HB2 H 1 3.005 0.001 . . . . . . . . . . 6422 1 stop_ save_