################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15639 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 DQF-COSY' . . . 15639 1 2 '2D 1H-1H TOCSY' . . . 15639 1 3 '2D 1H-1H NOESY' . . . 15639 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $DELTA . . 15639 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 NLQ H H 1 8.52 0.02 . 1 . . . . 1 GLN H . 15639 1 2 . 1 1 1 1 NLQ HA H 1 4.34 0.02 . 1 . . . . 1 GLN HA . 15639 1 3 . 1 1 1 1 NLQ HB2 H 1 1.96 0.02 . 2 . . . . 1 GLN HB2 . 15639 1 4 . 1 1 1 1 NLQ HB3 H 1 2.09 0.02 . 2 . . . . 1 GLN HB3 . 15639 1 5 . 1 1 1 1 NLQ HE21 H 1 7.68 0.02 . 1 . . . . 1 GLN HE21 . 15639 1 6 . 1 1 1 1 NLQ HE22 H 1 7.68 0.02 . 1 . . . . 1 GLN HE22 . 15639 1 7 . 1 1 1 1 NLQ HG2 H 1 2.38 0.02 . 1 . . . . 1 GLN HG2 . 15639 1 8 . 1 1 1 1 NLQ HG3 H 1 2.38 0.02 . 1 . . . . 1 GLN HG3 . 15639 1 9 . 1 1 2 2 THR H H 1 8.43 0.02 . 1 . . . . 2 THR H . 15639 1 10 . 1 1 2 2 THR HA H 1 4.44 0.02 . 1 . . . . 2 THR HA . 15639 1 11 . 1 1 2 2 THR HB H 1 4.32 0.02 . 1 . . . . 2 THR HB . 15639 1 12 . 1 1 2 2 THR HG21 H 1 1.22 0.02 . 1 . . . . 2 THR HG2 . 15639 1 13 . 1 1 2 2 THR HG22 H 1 1.22 0.02 . 1 . . . . 2 THR HG2 . 15639 1 14 . 1 1 2 2 THR HG23 H 1 1.22 0.02 . 1 . . . . 2 THR HG2 . 15639 1 15 . 1 1 3 3 ALA H H 1 8.46 0.02 . 1 . . . . 3 ALA H . 15639 1 16 . 1 1 3 3 ALA HA H 1 4.28 0.02 . 1 . . . . 3 ALA HA . 15639 1 17 . 1 1 3 3 ALA HB1 H 1 1.37 0.02 . 1 . . . . 3 ALA HB . 15639 1 18 . 1 1 3 3 ALA HB2 H 1 1.37 0.02 . 1 . . . . 3 ALA HB . 15639 1 19 . 1 1 3 3 ALA HB3 H 1 1.37 0.02 . 1 . . . . 3 ALA HB . 15639 1 20 . 1 1 4 4 ARG H H 1 8.48 0.02 . 1 . . . . 4 ARG H . 15639 1 21 . 1 1 4 4 ARG HA H 1 4.28 0.02 . 1 . . . . 4 ARG HA . 15639 1 22 . 1 1 4 4 ARG HB2 H 1 1.75 0.02 . 2 . . . . 4 ARG HB2 . 15639 1 23 . 1 1 4 4 ARG HB3 H 1 1.8 0.02 . 2 . . . . 4 ARG HB3 . 15639 1 24 . 1 1 4 4 ARG HD2 H 1 3.18 0.02 . 1 . . . . 4 ARG HD2 . 15639 1 25 . 1 1 4 4 ARG HD3 H 1 3.18 0.02 . 1 . . . . 4 ARG HD3 . 15639 1 26 . 1 1 4 4 ARG HE H 1 7.24 0.02 . 1 . . . . 4 ARG HE . 15639 1 27 . 1 1 4 4 ARG HG2 H 1 1.63 0.02 . 1 . . . . 4 ARG HG2 . 15639 1 28 . 1 1 4 4 ARG HG3 H 1 1.63 0.02 . 1 . . . . 4 ARG HG3 . 15639 1 29 . 1 1 5 5 LYS H H 1 8.64 0.02 . 1 . . . . 5 LYS H . 15639 1 30 . 1 1 5 5 LYS HA H 1 4.32 0.02 . 1 . . . . 5 LYS HA . 15639 1 31 . 1 1 5 5 LYS HB2 H 1 1.77 0.02 . 2 . . . . 5 LYS HB2 . 15639 1 32 . 1 1 5 5 LYS HB3 H 1 1.83 0.02 . 2 . . . . 5 LYS HB3 . 15639 1 33 . 1 1 5 5 LYS HD2 H 1 1.67 0.02 . 1 . . . . 5 LYS HD2 . 15639 1 34 . 1 1 5 5 LYS HD3 H 1 1.67 0.02 . 1 . . . . 5 LYS HD3 . 15639 1 35 . 1 1 5 5 LYS HE2 H 1 3.02 0.02 . 1 . . . . 5 LYS HE2 . 15639 1 36 . 1 1 5 5 LYS HE3 H 1 3.02 0.02 . 1 . . . . 5 LYS HE3 . 15639 1 37 . 1 1 5 5 LYS HG2 H 1 1.45 0.02 . 1 . . . . 5 LYS HG2 . 15639 1 38 . 1 1 5 5 LYS HG3 H 1 1.45 0.02 . 1 . . . . 5 LYS HG3 . 15639 1 39 . 1 1 5 5 LYS HZ1 H 1 7.6 0.02 . 1 . . . . 5 LYS HZ . 15639 1 40 . 1 1 5 5 LYS HZ2 H 1 7.6 0.02 . 1 . . . . 5 LYS HZ . 15639 1 41 . 1 1 5 5 LYS HZ3 H 1 7.6 0.02 . 1 . . . . 5 LYS HZ . 15639 1 42 . 1 1 6 6 GLY H H 1 8.69 0.02 . 1 . . . . 6 GLY H . 15639 1 43 . 1 1 6 6 GLY HA2 H 1 3.98 0.02 . 1 . . . . 6 GLY HA2 . 15639 1 44 . 1 1 6 6 GLY HA3 H 1 3.98 0.02 . 1 . . . . 6 GLY HA3 . 15639 1 45 . 1 1 7 7 SER H H 1 8.35 0.02 . 1 . . . . 7 SER H . 15639 1 46 . 1 1 7 7 SER HA H 1 4.42 0.02 . 1 . . . . 7 SER HA . 15639 1 47 . 1 1 7 7 SER HB2 H 1 3.86 0.02 . 1 . . . . 7 SER HB2 . 15639 1 48 . 1 1 7 7 SER HB3 H 1 3.86 0.02 . 1 . . . . 7 SER HB3 . 15639 1 49 . 1 1 8 8 ASP H H 1 8.51 0.02 . 1 . . . . 8 ASP H . 15639 1 50 . 1 1 8 8 ASP HA H 1 4.61 0.02 . 1 . . . . 8 ASP HA . 15639 1 51 . 1 1 8 8 ASP HB2 H 1 2.66 0.02 . 2 . . . . 8 ASP HB2 . 15639 1 52 . 1 1 8 8 ASP HB3 H 1 2.76 0.02 . 2 . . . . 8 ASP HB3 . 15639 1 53 . 1 1 9 9 LEU H H 1 8.36 0.02 . 1 . . . . 9 LEU H . 15639 1 54 . 1 1 9 9 LEU HA H 1 4.38 0.02 . 1 . . . . 9 LEU HA . 15639 1 55 . 1 1 9 9 LEU HB2 H 1 1.68 0.02 . 4 . . . . 9 LEU HB2 . 15639 1 56 . 1 1 9 9 LEU HB3 H 1 1.68 0.02 . 4 . . . . 9 LEU HB3 . 15639 1 57 . 1 1 9 9 LEU HD11 H 1 0.84 0.02 . 2 . . . . 9 LEU HD1 . 15639 1 58 . 1 1 9 9 LEU HD12 H 1 0.84 0.02 . 2 . . . . 9 LEU HD1 . 15639 1 59 . 1 1 9 9 LEU HD13 H 1 0.84 0.02 . 2 . . . . 9 LEU HD1 . 15639 1 60 . 1 1 9 9 LEU HD21 H 1 0.91 0.02 . 2 . . . . 9 LEU HD2 . 15639 1 61 . 1 1 9 9 LEU HD22 H 1 0.91 0.02 . 2 . . . . 9 LEU HD2 . 15639 1 62 . 1 1 9 9 LEU HD23 H 1 0.91 0.02 . 2 . . . . 9 LEU HD2 . 15639 1 63 . 1 1 9 9 LEU HG H 1 1.62 0.02 . 4 . . . . 9 LEU HG . 15639 1 64 . 1 1 10 10 THR H H 1 8.32 0.02 . 1 . . . . 10 THR H . 15639 1 65 . 1 1 10 10 THR HA H 1 4.37 0.02 . 1 . . . . 10 THR HA . 15639 1 66 . 1 1 10 10 THR HB H 1 4.26 0.02 . 1 . . . . 10 THR HB . 15639 1 67 . 1 1 10 10 THR HG21 H 1 1.2 0.02 . 1 . . . . 10 THR HG2 . 15639 1 68 . 1 1 10 10 THR HG22 H 1 1.2 0.02 . 1 . . . . 10 THR HG2 . 15639 1 69 . 1 1 10 10 THR HG23 H 1 1.2 0.02 . 1 . . . . 10 THR HG2 . 15639 1 70 . 1 1 11 11 THR H H 1 8.16 0.02 . 1 . . . . 11 THR H . 15639 1 71 . 1 1 11 11 THR HA H 1 4.33 0.02 . 1 . . . . 11 THR HA . 15639 1 72 . 1 1 11 11 THR HB H 1 4.2 0.02 . 1 . . . . 11 THR HB . 15639 1 73 . 1 1 11 11 THR HG21 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 15639 1 74 . 1 1 11 11 THR HG22 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 15639 1 75 . 1 1 11 11 THR HG23 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 15639 1 76 . 1 1 12 12 GLY H H 1 8.43 0.02 . 1 . . . . 12 GLY H . 15639 1 77 . 1 1 12 12 GLY HA2 H 1 3.88 0.02 . 2 . . . . 12 GLY HA2 . 15639 1 78 . 1 1 12 12 GLY HA3 H 1 3.94 0.02 . 2 . . . . 12 GLY HA3 . 15639 1 79 . 1 1 13 13 TYR H H 1 8.27 0.02 . 1 . . . . 13 TYR H . 15639 1 80 . 1 1 13 13 TYR HA H 1 4.53 0.02 . 1 . . . . 13 TYR HA . 15639 1 81 . 1 1 13 13 TYR HB2 H 1 2.96 0.02 . 2 . . . . 13 TYR HB2 . 15639 1 82 . 1 1 13 13 TYR HB3 H 1 3.05 0.02 . 2 . . . . 13 TYR HB3 . 15639 1 83 . 1 1 13 13 TYR HD1 H 1 7.11 0.02 . 1 . . . . 13 TYR HD1 . 15639 1 84 . 1 1 13 13 TYR HD2 H 1 7.11 0.02 . 1 . . . . 13 TYR HD2 . 15639 1 85 . 1 1 13 13 TYR HE1 H 1 6.83 0.02 . 1 . . . . 13 TYR HE1 . 15639 1 86 . 1 1 13 13 TYR HE2 H 1 6.83 0.02 . 1 . . . . 13 TYR HE2 . 15639 1 87 . 1 1 14 14 GLY H H 1 8.53 0.02 . 1 . . . . 14 GLY H . 15639 1 88 . 1 1 14 14 GLY HA2 H 1 3.86 0.02 . 2 . . . . 14 GLY HA2 . 15639 1 89 . 1 1 14 14 GLY HA3 H 1 3.94 0.02 . 2 . . . . 14 GLY HA3 . 15639 1 90 . 1 1 15 15 SER H H 1 8.3 0.02 . 1 . . . . 15 SER H . 15639 1 91 . 1 1 15 15 SER HA H 1 4.52 0.02 . 1 . . . . 15 SER HA . 15639 1 92 . 1 1 15 15 SER HB2 H 1 3.85 0.02 . 2 . . . . 15 SER HB2 . 15639 1 93 . 1 1 15 15 SER HB3 H 1 3.92 0.02 . 2 . . . . 15 SER HB3 . 15639 1 94 . 1 1 16 16 THR H H 1 8.37 0.02 . 1 . . . . 16 THR H . 15639 1 95 . 1 1 16 16 THR HA H 1 4.3 0.02 . 1 . . . . 16 THR HA . 15639 1 96 . 1 1 16 16 THR HB H 1 4.19 0.02 . 1 . . . . 16 THR HB . 15639 1 97 . 1 1 16 16 THR HG21 H 1 1.21 0.02 . 1 . . . . 16 THR HG2 . 15639 1 98 . 1 1 16 16 THR HG22 H 1 1.21 0.02 . 1 . . . . 16 THR HG2 . 15639 1 99 . 1 1 16 16 THR HG23 H 1 1.21 0.02 . 1 . . . . 16 THR HG2 . 15639 1 100 . 1 1 17 17 SET H H 1 8.6 0.02 . 1 . . . . 17 SER H . 15639 1 101 . 1 1 17 17 SET HA H 1 4.26 0.02 . 1 . . . . 17 SER HA . 15639 1 102 . 1 1 17 17 SET HB2 H 1 3.92 0.02 . 2 . . . . 17 SER HB2 . 15639 1 103 . 1 1 17 17 SET HB3 H 1 3.97 0.02 . 2 . . . . 17 SER HB3 . 15639 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 55 15639 1 1 56 15639 1 1 63 15639 1 stop_ save_