################################### # 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 15640 _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' . . . 15640 1 2 '2D 1H-1H TOCSY' . . . 15640 1 3 '2D 1H-1H NOESY' . . . 15640 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 . . 15640 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 ASP H H 1 8.39 0.02 . 1 . . . . 1 ASP H . 15640 1 2 . 1 1 2 2 ASP HA H 1 4.62 0.02 . 1 . . . . 1 ASP HA . 15640 1 3 . 1 1 2 2 ASP HB2 H 1 2.65 0.02 . 2 . . . . 1 ASP HB2 . 15640 1 4 . 1 1 2 2 ASP HB3 H 1 2.73 0.02 . 2 . . . . 1 ASP HB3 . 15640 1 5 . 1 1 3 3 SER H H 1 8.65 0.02 . 1 . . . . 2 SER H . 15640 1 6 . 1 1 3 3 SER HA H 1 4.44 0.02 . 1 . . . . 2 SER HA . 15640 1 7 . 1 1 3 3 SER HB2 H 1 3.88 0.02 . 2 . . . . 2 SER HB2 . 15640 1 8 . 1 1 3 3 SER HB3 H 1 3.95 0.02 . 2 . . . . 2 SER HB3 . 15640 1 9 . 1 1 4 4 SER H H 1 8.58 0.02 . 1 . . . . 3 SER H . 15640 1 10 . 1 1 4 4 SER HA H 1 4.31 0.02 . 1 . . . . 3 SER HA . 15640 1 11 . 1 1 4 4 SER HB2 H 1 3.87 0.02 . 2 . . . . 3 SER HB2 . 15640 1 12 . 1 1 4 4 SER HB3 H 1 3.90 0.02 . 2 . . . . 3 SER HB3 . 15640 1 13 . 1 1 5 5 LEU H H 1 8.16 0.02 . 1 . . . . 4 LEU H . 15640 1 14 . 1 1 5 5 LEU HA H 1 4.38 0.02 . 1 . . . . 4 LEU HA . 15640 1 15 . 1 1 5 5 LEU HB2 H 1 1.70 0.02 . 4 . . . . 4 LEU HB2 . 15640 1 16 . 1 1 5 5 LEU HB3 H 1 1.70 0.02 . 4 . . . . 4 LEU HB3 . 15640 1 17 . 1 1 5 5 LEU HD11 H 1 0.84 0.02 . 2 . . . . 4 LEU HD1 . 15640 1 18 . 1 1 5 5 LEU HD12 H 1 0.84 0.02 . 2 . . . . 4 LEU HD1 . 15640 1 19 . 1 1 5 5 LEU HD13 H 1 0.84 0.02 . 2 . . . . 4 LEU HD1 . 15640 1 20 . 1 1 5 5 LEU HD21 H 1 0.93 0.02 . 2 . . . . 4 LEU HD2 . 15640 1 21 . 1 1 5 5 LEU HD22 H 1 0.93 0.02 . 2 . . . . 4 LEU HD2 . 15640 1 22 . 1 1 5 5 LEU HD23 H 1 0.93 0.02 . 2 . . . . 4 LEU HD2 . 15640 1 23 . 1 1 5 5 LEU HG H 1 1.62 0.02 . 4 . . . . 4 LEU HG . 15640 1 24 . 1 1 6 6 THR H H 1 8.02 0.02 . 1 . . . . 5 THR H . 15640 1 25 . 1 1 6 6 THR HA H 1 4.27 0.02 . 1 . . . . 5 THR HA . 15640 1 26 . 1 1 6 6 THR HB H 1 4.27 0.02 . 1 . . . . 5 THR HB . 15640 1 27 . 1 1 6 6 THR HG21 H 1 1.20 0.02 . 1 . . . . 5 THR HG2 . 15640 1 28 . 1 1 6 6 THR HG22 H 1 1.20 0.02 . 1 . . . . 5 THR HG2 . 15640 1 29 . 1 1 6 6 THR HG23 H 1 1.20 0.02 . 1 . . . . 5 THR HG2 . 15640 1 30 . 1 1 7 7 ALA H H 1 8.30 0.02 . 1 . . . . 6 ALA H . 15640 1 31 . 1 1 7 7 ALA HA H 1 4.29 0.02 . 1 . . . . 6 ALA HA . 15640 1 32 . 1 1 7 7 ALA HB1 H 1 1.38 0.02 . 1 . . . . 6 ALA HB . 15640 1 33 . 1 1 7 7 ALA HB2 H 1 1.38 0.02 . 1 . . . . 6 ALA HB . 15640 1 34 . 1 1 7 7 ALA HB3 H 1 1.38 0.02 . 1 . . . . 6 ALA HB . 15640 1 35 . 1 1 8 8 GLY H H 1 8.64 0.02 . 1 . . . . 7 GLY H . 15640 1 36 . 1 1 8 8 GLY HA2 H 1 3.88 0.02 . 2 . . . . 7 GLY HA2 . 15640 1 37 . 1 1 8 8 GLY HA3 H 1 3.94 0.02 . 2 . . . . 7 GLY HA3 . 15640 1 38 . 1 1 9 9 TYR H H 1 8.20 0.02 . 1 . . . . 8 TYR H . 15640 1 39 . 1 1 9 9 TYR HA H 1 4.50 0.02 . 1 . . . . 8 TYR HA . 15640 1 40 . 1 1 9 9 TYR HB2 H 1 3.01 0.02 . 2 . . . . 8 TYR HB2 . 15640 1 41 . 1 1 9 9 TYR HB3 H 1 3.06 0.02 . 2 . . . . 8 TYR HB3 . 15640 1 42 . 1 1 9 9 TYR HD1 H 1 7.11 0.02 . 1 . . . . 8 TYR HD1 . 15640 1 43 . 1 1 9 9 TYR HD2 H 1 7.11 0.02 . 1 . . . . 8 TYR HD2 . 15640 1 44 . 1 1 9 9 TYR HE1 H 1 6.82 0.02 . 1 . . . . 8 TYR HE1 . 15640 1 45 . 1 1 9 9 TYR HE2 H 1 6.82 0.02 . 1 . . . . 8 TYR HE2 . 15640 1 46 . 1 1 10 10 GLY H H 1 8.54 0.02 . 1 . . . . 9 GLY H . 15640 1 47 . 1 1 10 10 GLY HA2 H 1 3.84 0.02 . 2 . . . . 9 GLY HA2 . 15640 1 48 . 1 1 10 10 GLY HA3 H 1 3.95 0.02 . 2 . . . . 9 GLY HA3 . 15640 1 49 . 1 1 11 11 SER H H 1 8.29 0.02 . 1 . . . . 10 SER H . 15640 1 50 . 1 1 11 11 SER HA H 1 4.51 0.02 . 1 . . . . 10 SER HA . 15640 1 51 . 1 1 11 11 SER HB2 H 1 3.88 0.02 . 2 . . . . 10 SER HB2 . 15640 1 52 . 1 1 11 11 SER HB3 H 1 3.93 0.02 . 2 . . . . 10 SER HB3 . 15640 1 53 . 1 1 12 12 THR H H 1 8.34 0.02 . 1 . . . . 11 THR H . 15640 1 54 . 1 1 12 12 THR HA H 1 4.36 0.02 . 1 . . . . 11 THR HA . 15640 1 55 . 1 1 12 12 THR HB H 1 4.28 0.02 . 1 . . . . 11 THR HB . 15640 1 56 . 1 1 12 12 THR HG21 H 1 1.22 0.02 . 1 . . . . 11 THR HG2 . 15640 1 57 . 1 1 12 12 THR HG22 H 1 1.22 0.02 . 1 . . . . 11 THR HG2 . 15640 1 58 . 1 1 12 12 THR HG23 H 1 1.22 0.02 . 1 . . . . 11 THR HG2 . 15640 1 59 . 1 1 13 13 GLN H H 1 8.49 0.02 . 1 . . . . 12 GLN H . 15640 1 60 . 1 1 13 13 GLN HA H 1 4.37 0.02 . 1 . . . . 12 GLN HA . 15640 1 61 . 1 1 13 13 GLN HB2 H 1 1.99 0.02 . 2 . . . . 12 GLN HB2 . 15640 1 62 . 1 1 13 13 GLN HB3 H 1 2.10 0.02 . 2 . . . . 12 GLN HB3 . 15640 1 63 . 1 1 13 13 GLN HE21 H 1 7.60 0.02 . 1 . . . . 12 GLN HE21 . 15640 1 64 . 1 1 13 13 GLN HE22 H 1 7.60 0.02 . 1 . . . . 12 GLN HE22 . 15640 1 65 . 1 1 13 13 GLN HG2 H 1 2.15 0.02 . 1 . . . . 12 GLN HG2 . 15640 1 66 . 1 1 13 13 GLN HG3 H 1 2.15 0.02 . 1 . . . . 12 GLN HG3 . 15640 1 67 . 1 1 14 14 THR H H 1 8.24 0.02 . 1 . . . . 13 THR H . 15640 1 68 . 1 1 14 14 THR HA H 1 4.25 0.02 . 1 . . . . 13 THR HA . 15640 1 69 . 1 1 14 14 THR HB H 1 4.28 0.02 . 1 . . . . 13 THR HB . 15640 1 70 . 1 1 14 14 THR HG21 H 1 1.21 0.02 . 1 . . . . 13 THR HG2 . 15640 1 71 . 1 1 14 14 THR HG22 H 1 1.21 0.02 . 1 . . . . 13 THR HG2 . 15640 1 72 . 1 1 14 14 THR HG23 H 1 1.21 0.02 . 1 . . . . 13 THR HG2 . 15640 1 73 . 1 1 15 15 ALA H H 1 8.40 0.02 . 1 . . . . 14 ALA H . 15640 1 74 . 1 1 15 15 ALA HA H 1 4.29 0.02 . 1 . . . . 14 ALA HA . 15640 1 75 . 1 1 15 15 ALA HB1 H 1 1.37 0.02 . 1 . . . . 14 ALA HB . 15640 1 76 . 1 1 15 15 ALA HB2 H 1 1.37 0.02 . 1 . . . . 14 ALA HB . 15640 1 77 . 1 1 15 15 ALA HB3 H 1 1.37 0.02 . 1 . . . . 14 ALA HB . 15640 1 78 . 1 1 16 16 ARG H H 1 8.42 0.02 . 1 . . . . 15 ARG H . 15640 1 79 . 1 1 16 16 ARG HA H 1 4.29 0.02 . 1 . . . . 15 ARG HA . 15640 1 80 . 1 1 16 16 ARG HB2 H 1 1.76 0.02 . 2 . . . . 15 ARG HB2 . 15640 1 81 . 1 1 16 16 ARG HB3 H 1 1.82 0.02 . 2 . . . . 15 ARG HB3 . 15640 1 82 . 1 1 16 16 ARG HD2 H 1 3.19 0.02 . 1 . . . . 15 ARG HD2 . 15640 1 83 . 1 1 16 16 ARG HD3 H 1 3.19 0.02 . 1 . . . . 15 ARG HD3 . 15640 1 84 . 1 1 16 16 ARG HE H 1 7.21 0.02 . 1 . . . . 15 ARG HE . 15640 1 85 . 1 1 16 16 ARG HG2 H 1 1.63 0.02 . 1 . . . . 15 ARG HG2 . 15640 1 86 . 1 1 16 16 ARG HG3 H 1 1.63 0.02 . 1 . . . . 15 ARG HG3 . 15640 1 87 . 1 1 17 17 LYS H H 1 8.58 0.02 . 1 . . . . 16 LYS H . 15640 1 88 . 1 1 17 17 LYS HA H 1 4.31 0.02 . 1 . . . . 16 LYS HA . 15640 1 89 . 1 1 17 17 LYS HB2 H 1 1.78 0.02 . 2 . . . . 16 LYS HB2 . 15640 1 90 . 1 1 17 17 LYS HB3 H 1 1.84 0.02 . 2 . . . . 16 LYS HB3 . 15640 1 91 . 1 1 17 17 LYS HD2 H 1 1.68 0.02 . 1 . . . . 16 LYS HD2 . 15640 1 92 . 1 1 17 17 LYS HD3 H 1 1.68 0.02 . 1 . . . . 16 LYS HD3 . 15640 1 93 . 1 1 17 17 LYS HE2 H 1 2.99 0.02 . 1 . . . . 16 LYS HE2 . 15640 1 94 . 1 1 17 17 LYS HE3 H 1 2.99 0.02 . 1 . . . . 16 LYS HE3 . 15640 1 95 . 1 1 17 17 LYS HG2 H 1 1.45 0.02 . 1 . . . . 16 LYS HG2 . 15640 1 96 . 1 1 17 17 LYS HG3 H 1 1.45 0.02 . 1 . . . . 16 LYS HG3 . 15640 1 97 . 1 1 17 17 LYS HZ1 H 1 7.60 0.02 . 1 . . . . 16 LYS HZ . 15640 1 98 . 1 1 17 17 LYS HZ2 H 1 7.60 0.02 . 1 . . . . 16 LYS HZ . 15640 1 99 . 1 1 17 17 LYS HZ3 H 1 7.60 0.02 . 1 . . . . 16 LYS HZ . 15640 1 100 . 1 1 18 18 GLY H H 1 8.42 0.02 . 1 . . . . 17 GLY H . 15640 1 101 . 1 1 18 18 GLY HA2 H 1 3.87 0.02 . 2 . . . . 17 GLY HA2 . 15640 1 102 . 1 1 18 18 GLY HA3 H 1 3.91 0.02 . 2 . . . . 17 GLY HA3 . 15640 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 15 15640 1 1 16 15640 1 1 23 15640 1 stop_ save_