################################### # 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 6421 _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 DQF-COSY 1 $sample_1 . 6421 1 2 '2D NOESY' 1 $sample_1 . 6421 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 1 1 CYS H H 1 6.402 0.000 . . . . . . . . . . . 6421 1 2 . 1 1 1 1 CYS HA H 1 4.377 0.003 . . . . . . . . . . . 6421 1 3 . 1 1 1 1 CYS HB2 H 1 3.030 0.000 . . . . . . . . . . . 6421 1 4 . 1 1 1 1 CYS HB3 H 1 2.709 0.000 . . . . . . . . . . . 6421 1 5 . 1 1 2 2 LYS H H 1 8.384 0.006 . . . . . . . . . . . 6421 1 6 . 1 1 2 2 LYS HA H 1 4.144 0.001 . . . . . . . . . . . 6421 1 7 . 1 1 2 2 LYS HB2 H 1 1.447 0.001 . . . . . . . . . . . 6421 1 8 . 1 1 2 2 LYS HG3 H 1 1.213 0.000 . . . . . . . . . . . 6421 1 9 . 1 1 2 2 LYS HD2 H 1 1.481 0.000 . . . . . . . . . . . 6421 1 10 . 1 1 2 2 LYS HD3 H 1 1.397 0.000 . . . . . . . . . . . 6421 1 11 . 1 1 2 2 LYS HE2 H 1 2.692 0.000 . . . . . . . . . . . 6421 1 12 . 1 1 2 2 LYS HZ1 H 1 7.115 0.002 . . . . . . . . . . . 6421 1 13 . 1 1 2 2 LYS HZ2 H 1 7.115 0.002 . . . . . . . . . . . 6421 1 14 . 1 1 2 2 LYS HZ3 H 1 7.115 0.002 . . . . . . . . . . . 6421 1 15 . 1 1 3 3 PHE H H 1 7.993 0.000 . . . . . . . . . . . 6421 1 16 . 1 1 3 3 PHE HA H 1 4.434 0.000 . . . . . . . . . . . 6421 1 17 . 1 1 3 3 PHE HB2 H 1 2.858 0.000 . . . . . . . . . . . 6421 1 18 . 1 1 3 3 PHE HB3 H 1 2.730 0.001 . . . . . . . . . . . 6421 1 19 . 1 1 3 3 PHE HD1 H 1 7.114 0.000 . . . . . . . . . . . 6421 1 20 . 1 1 3 3 PHE HE1 H 1 7.156 0.002 . . . . . . . . . . . 6421 1 21 . 1 1 3 3 PHE HZ H 1 7.101 0.000 . . . . . . . . . . . 6421 1 22 . 1 1 4 4 PHE H H 1 7.819 0.003 . . . . . . . . . . . 6421 1 23 . 1 1 4 4 PHE HA H 1 4.533 0.009 . . . . . . . . . . . 6421 1 24 . 1 1 4 4 PHE HB2 H 1 2.718 0.006 . . . . . . . . . . . 6421 1 25 . 1 1 4 4 PHE HB3 H 1 2.505 0.000 . . . . . . . . . . . 6421 1 26 . 1 1 4 4 PHE HD1 H 1 6.828 0.002 . . . . . . . . . . . 6421 1 27 . 1 1 4 4 PHE HE1 H 1 6.984 0.001 . . . . . . . . . . . 6421 1 28 . 1 1 4 4 PHE HZ H 1 7.056 0.000 . . . . . . . . . . . 6421 1 29 . 1 1 5 5 DTR H H 1 8.357 0.001 . . . . . . . . . . . 6421 1 30 . 1 1 5 5 DTR HA H 1 4.470 0.001 . . . . . . . . . . . 6421 1 31 . 1 1 5 5 DTR HB2 H 1 2.801 0.002 . . . . . . . . . . . 6421 1 32 . 1 1 5 5 DTR HB3 H 1 2.701 0.000 . . . . . . . . . . . 6421 1 33 . 1 1 5 5 DTR HD1 H 1 7.060 0.010 . . . . . . . . . . . 6421 1 34 . 1 1 5 5 DTR HE3 H 1 7.610 0.002 . . . . . . . . . . . 6421 1 35 . 1 1 5 5 DTR HZ2 H 1 7.302 0.005 . . . . . . . . . . . 6421 1 36 . 1 1 5 5 DTR HZ3 H 1 6.988 0.000 . . . . . . . . . . . 6421 1 37 . 1 1 5 5 DTR HH2 H 1 7.044 0.001 . . . . . . . . . . . 6421 1 38 . 1 1 5 5 DTR HE1 H 1 10.758 0.003 . . . . . . . . . . . 6421 1 39 . 1 1 6 6 IAM H H 1 8.428 0.000 . . . . . . . . . . . 6421 1 40 . 1 1 6 6 IAM HA H 1 4.576 0.000 . . . . . . . . . . . 6421 1 41 . 1 1 6 6 IAM HB2 H 1 3.040 0.000 . . . . . . . . . . . 6421 1 42 . 1 1 6 6 IAM HB3 H 1 2.816 0.000 . . . . . . . . . . . 6421 1 43 . 1 1 6 6 IAM HD1 H 1 7.340 0.000 . . . . . . . . . . . 6421 1 44 . 1 1 6 6 IAM HE1 H 1 7.316 0.001 . . . . . . . . . . . 6421 1 45 . 1 1 6 6 IAM 1HK1 H 1 1.133 0.006 . . . . . . . . . . . 6421 1 46 . 1 1 6 6 IAM HI H 1 3.136 0.004 . . . . . . . . . . . 6421 1 47 . 1 1 6 6 IAM 1HT H 1 4.012 0.003 . . . . . . . . . . . 6421 1 48 . 1 1 7 7 THR H H 1 7.808 0.002 . . . . . . . . . . . 6421 1 49 . 1 1 7 7 THR HA H 1 4.240 0.001 . . . . . . . . . . . 6421 1 50 . 1 1 7 7 THR HB H 1 3.929 0.003 . . . . . . . . . . . 6421 1 51 . 1 1 7 7 THR HG21 H 1 0.902 0.000 . . . . . . . . . . . 6421 1 52 . 1 1 7 7 THR HG22 H 1 0.902 0.000 . . . . . . . . . . . 6421 1 53 . 1 1 7 7 THR HG23 H 1 0.902 0.000 . . . . . . . . . . . 6421 1 54 . 1 1 8 8 IYR H H 1 8.118 0.002 . . . . . . . . . . . 6421 1 55 . 1 1 8 8 IYR HA H 1 4.514 0.000 . . . . . . . . . . . 6421 1 56 . 1 1 8 8 IYR HB2 H 1 2.956 0.000 . . . . . . . . . . . 6421 1 57 . 1 1 8 8 IYR HB3 H 1 2.717 0.000 . . . . . . . . . . . 6421 1 58 . 1 1 8 8 IYR HE1 H 1 6.736 0.001 . . . . . . . . . . . 6421 1 59 . 1 1 8 8 IYR HD2 H 1 7.446 0.278 . . . . . . . . . . . 6421 1 60 . 1 1 8 8 IYR HD1 H 1 7.054 0.000 . . . . . . . . . . . 6421 1 61 . 1 1 9 9 THR H H 1 7.813 0.003 . . . . . . . . . . . 6421 1 62 . 1 1 9 9 THR HA H 1 4.344 0.000 . . . . . . . . . . . 6421 1 63 . 1 1 9 9 THR HB H 1 4.074 0.000 . . . . . . . . . . . 6421 1 64 . 1 1 9 9 THR HG21 H 1 1.003 0.003 . . . . . . . . . . . 6421 1 65 . 1 1 9 9 THR HG22 H 1 1.003 0.003 . . . . . . . . . . . 6421 1 66 . 1 1 9 9 THR HG23 H 1 1.003 0.003 . . . . . . . . . . . 6421 1 67 . 1 1 10 10 SER H H 1 7.873 0.000 . . . . . . . . . . . 6421 1 68 . 1 1 10 10 SER HA H 1 4.268 0.002 . . . . . . . . . . . 6421 1 69 . 1 1 10 10 SER HB2 H 1 3.669 0.000 . . . . . . . . . . . 6421 1 70 . 1 1 10 10 SER HB3 H 1 3.546 0.000 . . . . . . . . . . . 6421 1 71 . 1 1 11 11 CYS HB2 H 1 3.140 0.055 . . . . . . . . . . . 6421 1 72 . 1 1 11 11 CYS HA H 1 4.276 0.000 . . . . . . . . . . . 6421 1 73 . 1 1 11 11 CYS HB3 H 1 3.045 0.000 . . . . . . . . . . . 6421 1 74 . 1 1 11 11 CYS H H 1 7.875 0.004 . . . . . . . . . . . 6421 1 stop_ save_