################################### # 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 6426 _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 . 6426 1 2 '2D NOESY' 1 $sample_1 . 6426 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 6.382 0.000 . . . . . . . . . . . 6426 1 2 . 1 1 1 1 CYS HA H 1 4.390 0.001 . . . . . . . . . . . 6426 1 3 . 1 1 1 1 CYS HB2 H 1 3.060 0.000 . . . . . . . . . . . 6426 1 4 . 1 1 1 1 CYS HB3 H 1 2.786 0.000 . . . . . . . . . . . 6426 1 5 . 1 1 2 2 LYS H H 1 8.340 0.000 . . . . . . . . . . . 6426 1 6 . 1 1 2 2 LYS HA H 1 4.164 0.000 . . . . . . . . . . . 6426 1 7 . 1 1 2 2 LYS HB2 H 1 1.485 0.003 . . . . . . . . . . . 6426 1 8 . 1 1 2 2 LYS HG2 H 1 1.223 0.000 . . . . . . . . . . . 6426 1 9 . 1 1 2 2 LYS HD2 H 1 1.488 0.000 . . . . . . . . . . . 6426 1 10 . 1 1 2 2 LYS HD3 H 1 1.413 0.007 . . . . . . . . . . . 6426 1 11 . 1 1 2 2 LYS HE2 H 1 2.701 0.004 . . . . . . . . . . . 6426 1 12 . 1 1 3 3 PHE H H 1 7.955 0.000 . . . . . . . . . . . 6426 1 13 . 1 1 3 3 PHE HA H 1 4.522 0.002 . . . . . . . . . . . 6426 1 14 . 1 1 3 3 PHE HB2 H 1 2.954 0.000 . . . . . . . . . . . 6426 1 15 . 1 1 3 3 PHE HB3 H 1 2.754 0.000 . . . . . . . . . . . 6426 1 16 . 1 1 3 3 PHE HD1 H 1 7.173 0.002 . . . . . . . . . . . 6426 1 17 . 1 1 3 3 PHE HE1 H 1 7.133 0.001 . . . . . . . . . . . 6426 1 18 . 1 1 4 4 ALA H H 1 7.915 0.002 . . . . . . . . . . . 6426 1 19 . 1 1 4 4 ALA HA H 1 4.248 0.002 . . . . . . . . . . . 6426 1 20 . 1 1 4 4 ALA HB1 H 1 0.950 0.003 . . . . . . . . . . . 6426 1 21 . 1 1 4 4 ALA HB2 H 1 0.950 0.003 . . . . . . . . . . . 6426 1 22 . 1 1 4 4 ALA HB3 H 1 0.950 0.003 . . . . . . . . . . . 6426 1 23 . 1 1 5 5 DTR H H 1 8.145 0.002 . . . . . . . . . . . 6426 1 24 . 1 1 5 5 DTR HA H 1 4.440 0.001 . . . . . . . . . . . 6426 1 25 . 1 1 5 5 DTR HB2 H 1 2.800 0.000 . . . . . . . . . . . 6426 1 26 . 1 1 5 5 DTR HB3 H 1 2.702 0.000 . . . . . . . . . . . 6426 1 27 . 1 1 5 5 DTR HD1 H 1 7.042 0.006 . . . . . . . . . . . 6426 1 28 . 1 1 5 5 DTR HE1 H 1 10.762 0.001 . . . . . . . . . . . 6426 1 29 . 1 1 5 5 DTR HZ3 H 1 6.976 0.003 . . . . . . . . . . . 6426 1 30 . 1 1 5 5 DTR HZ2 H 1 7.307 0.001 . . . . . . . . . . . 6426 1 31 . 1 1 5 5 DTR HH2 H 1 7.062 0.001 . . . . . . . . . . . 6426 1 32 . 1 1 5 5 DTR HE3 H 1 7.556 0.003 . . . . . . . . . . . 6426 1 33 . 1 1 6 6 IAM H H 1 8.500 0.001 . . . . . . . . . . . 6426 1 34 . 1 1 6 6 IAM HA H 1 4.556 0.000 . . . . . . . . . . . 6426 1 35 . 1 1 6 6 IAM HB2 H 1 3.070 0.001 . . . . . . . . . . . 6426 1 36 . 1 1 6 6 IAM HB3 H 1 2.808 0.003 . . . . . . . . . . . 6426 1 37 . 1 1 6 6 IAM HD1 H 1 7.343 0.003 . . . . . . . . . . . 6426 1 38 . 1 1 6 6 IAM HE1 H 1 7.329 0.001 . . . . . . . . . . . 6426 1 39 . 1 1 6 6 IAM HT H 1 4.032 0.002 . . . . . . . . . . . 6426 1 40 . 1 1 6 6 IAM HH H 1 8.600 0.001 . . . . . . . . . . . 6426 1 41 . 1 1 6 6 IAM HI H 1 3.149 0.004 . . . . . . . . . . . 6426 1 42 . 1 1 6 6 IAM HK H 1 1.137 0.006 . . . . . . . . . . . 6426 1 43 . 1 1 7 7 THR H H 1 7.748 0.006 . . . . . . . . . . . 6426 1 44 . 1 1 7 7 THR HA H 1 4.246 0.000 . . . . . . . . . . . 6426 1 45 . 1 1 7 7 THR HG21 H 1 0.932 0.000 . . . . . . . . . . . 6426 1 46 . 1 1 7 7 THR HG22 H 1 0.932 0.000 . . . . . . . . . . . 6426 1 47 . 1 1 7 7 THR HG23 H 1 0.932 0.000 . . . . . . . . . . . 6426 1 48 . 1 1 7 7 THR HG1 H 1 4.928 0.007 . . . . . . . . . . . 6426 1 49 . 1 1 7 7 THR HB H 1 3.939 0.001 . . . . . . . . . . . 6426 1 50 . 1 1 8 8 IYR H H 1 8.128 0.002 . . . . . . . . . . . 6426 1 51 . 1 1 8 8 IYR HA H 1 4.531 0.001 . . . . . . . . . . . 6426 1 52 . 1 1 8 8 IYR HB2 H 1 2.948 0.000 . . . . . . . . . . . 6426 1 53 . 1 1 8 8 IYR HB3 H 1 2.703 0.000 . . . . . . . . . . . 6426 1 54 . 1 1 8 8 IYR HD1 H 1 7.560 0.003 . . . . . . . . . . . 6426 1 55 . 1 1 8 8 IYR HE1 H 1 6.744 0.001 . . . . . . . . . . . 6426 1 56 . 1 1 8 8 IYR HD2 H 1 7.055 0.000 . . . . . . . . . . . 6426 1 57 . 1 1 8 8 IYR HH H 1 10.062 0.001 . . . . . . . . . . . 6426 1 58 . 1 1 9 9 THR H H 1 7.845 0.000 . . . . . . . . . . . 6426 1 59 . 1 1 9 9 THR HA H 1 4.335 0.002 . . . . . . . . . . . 6426 1 60 . 1 1 9 9 THR HB H 1 4.030 0.000 . . . . . . . . . . . 6426 1 61 . 1 1 9 9 THR HG21 H 1 1.006 0.006 . . . . . . . . . . . 6426 1 62 . 1 1 9 9 THR HG22 H 1 1.006 0.006 . . . . . . . . . . . 6426 1 63 . 1 1 9 9 THR HG23 H 1 1.006 0.006 . . . . . . . . . . . 6426 1 64 . 1 1 9 9 THR HG1 H 1 5.102 0.006 . . . . . . . . . . . 6426 1 65 . 1 1 10 10 SER H H 1 7.877 0.000 . . . . . . . . . . . 6426 1 66 . 1 1 10 10 SER HA H 1 4.302 0.000 . . . . . . . . . . . 6426 1 67 . 1 1 10 10 SER HB2 H 1 3.645 0.000 . . . . . . . . . . . 6426 1 68 . 1 1 10 10 SER HB3 H 1 3.563 0.000 . . . . . . . . . . . 6426 1 69 . 1 1 11 11 CYS H H 1 7.957 0.001 . . . . . . . . . . . 6426 1 70 . 1 1 11 11 CYS HA H 1 4.386 0.000 . . . . . . . . . . . 6426 1 71 . 1 1 11 11 CYS HB2 H 1 3.155 0.006 . . . . . . . . . . . 6426 1 72 . 1 1 11 11 CYS HB3 H 1 3.053 0.004 . . . . . . . . . . . 6426 1 stop_ save_