################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30947 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 1H-1H COSY' . . . 30947 1 2 '2D 1H-1H TOCSY' . . . 30947 1 3 '2D 1H-1H ROESY' . . . 30947 1 4 '1D 1H acquisition' . . . 30947 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 TRP H H 1 8.58 0.01 . 1 . . . . A 2 TRP H . 30947 1 2 . 1 . 1 2 2 TRP HA H 1 4.83 0.01 . 1 . . . . A 2 TRP HA . 30947 1 3 . 1 . 1 2 2 TRP HB2 H 1 3.34 0.01 . 1 . . . . A 2 TRP HB2 . 30947 1 4 . 1 . 1 2 2 TRP HB3 H 1 3.30 0.01 . 1 . . . . A 2 TRP HB3 . 30947 1 5 . 1 . 1 2 2 TRP HD1 H 1 7.31 0.01 . 1 . . . . A 2 TRP HD1 . 30947 1 6 . 1 . 1 2 2 TRP HE1 H 1 10.13 0.01 . 1 . . . . A 2 TRP HE1 . 30947 1 7 . 1 . 1 2 2 TRP HE3 H 1 7.67 0.01 . 1 . . . . A 2 TRP HE3 . 30947 1 8 . 1 . 1 2 2 TRP HZ2 H 1 7.55 0.01 . 1 . . . . A 2 TRP HZ2 . 30947 1 9 . 1 . 1 2 2 TRP HZ3 H 1 7.20 0.01 . 1 . . . . A 2 TRP HZ3 . 30947 1 10 . 1 . 1 2 2 TRP HH2 H 1 7.29 0.01 . 1 . . . . A 2 TRP HH2 . 30947 1 11 . 1 . 1 3 3 THR H H 1 8.05 0.01 . 1 . . . . A 3 THR H . 30947 1 12 . 1 . 1 3 3 THR HA H 1 4.32 0.01 . 1 . . . . A 3 THR HA . 30947 1 13 . 1 . 1 3 3 THR HB H 1 4.15 0.01 . 1 . . . . A 3 THR HB . 30947 1 14 . 1 . 1 3 3 THR HG21 H 1 1.16 0.01 . 1 . . . . A 3 THR HG21 . 30947 1 15 . 1 . 1 3 3 THR HG22 H 1 1.16 0.01 . 1 . . . . A 3 THR HG22 . 30947 1 16 . 1 . 1 3 3 THR HG23 H 1 1.16 0.01 . 1 . . . . A 3 THR HG23 . 30947 1 17 . 1 . 1 4 4 LEU H H 1 8.16 0.01 . 1 . . . . A 4 LEU H . 30947 1 18 . 1 . 1 4 4 LEU HA H 1 4.22 0.01 . 1 . . . . A 4 LEU HA . 30947 1 19 . 1 . 1 4 4 LEU HB2 H 1 1.61 0.01 . 4 . . . . A 4 LEU HB2 . 30947 1 20 . 1 . 1 4 4 LEU HB3 H 1 1.61 0.01 . 4 . . . . A 4 LEU HB3 . 30947 1 21 . 1 . 1 4 4 LEU HG H 1 1.61 0.01 . 4 . . . . A 4 LEU HG . 30947 1 22 . 1 . 1 4 4 LEU HD11 H 1 0.94 0.01 . 1 . . . . A 4 LEU HD11 . 30947 1 23 . 1 . 1 4 4 LEU HD12 H 1 0.94 0.01 . 1 . . . . A 4 LEU HD12 . 30947 1 24 . 1 . 1 4 4 LEU HD13 H 1 0.94 0.01 . 1 . . . . A 4 LEU HD13 . 30947 1 25 . 1 . 1 4 4 LEU HD21 H 1 0.96 0.01 . 1 . . . . A 4 LEU HD21 . 30947 1 26 . 1 . 1 4 4 LEU HD22 H 1 0.96 0.01 . 1 . . . . A 4 LEU HD22 . 30947 1 27 . 1 . 1 4 4 LEU HD23 H 1 0.96 0.01 . 1 . . . . A 4 LEU HD23 . 30947 1 28 . 1 . 1 5 5 ASN H H 1 8.37 0.01 . 1 . . . . A 5 ASN H . 30947 1 29 . 1 . 1 5 5 ASN HA H 1 4.74 0.01 . 1 . . . . A 5 ASN HA . 30947 1 30 . 1 . 1 5 5 ASN HB2 H 1 2.86 0.01 . 2 . . . . A 5 ASN HB2 . 30947 1 31 . 1 . 1 5 5 ASN HB3 H 1 2.86 0.01 . 2 . . . . A 5 ASN HB3 . 30947 1 32 . 1 . 1 5 5 ASN HD21 H 1 6.92 0.01 . 1 . . . . A 5 ASN HD21 . 30947 1 33 . 1 . 1 5 5 ASN HD22 H 1 7.58 0.01 . 1 . . . . A 5 ASN HD22 . 30947 1 34 . 1 . 1 6 6 SER H H 1 8.23 0.01 . 1 . . . . A 6 SER H . 30947 1 35 . 1 . 1 6 6 SER HA H 1 4.41 0.01 . 1 . . . . A 6 SER HA . 30947 1 36 . 1 . 1 6 6 SER HB2 H 1 3.94 0.01 . 2 . . . . A 6 SER HB2 . 30947 1 37 . 1 . 1 6 6 SER HB3 H 1 3.92 0.01 . 2 . . . . A 6 SER HB3 . 30947 1 38 . 1 . 1 7 7 ALA H H 1 8.31 0.01 . 1 . . . . A 7 ALA H . 30947 1 39 . 1 . 1 7 7 ALA HA H 1 4.34 0.01 . 1 . . . . A 7 ALA HA . 30947 1 40 . 1 . 1 7 7 ALA HB1 H 1 1.44 0.01 . 1 . . . . A 7 ALA HB1 . 30947 1 41 . 1 . 1 7 7 ALA HB2 H 1 1.44 0.01 . 1 . . . . A 7 ALA HB2 . 30947 1 42 . 1 . 1 7 7 ALA HB3 H 1 1.44 0.01 . 1 . . . . A 7 ALA HB3 . 30947 1 43 . 1 . 1 8 8 GLY H H 1 8.26 0.01 . 1 . . . . A 8 GLY H . 30947 1 44 . 1 . 1 8 8 GLY HA2 H 1 3.90 0.01 . 2 . . . . A 8 GLY HA2 . 30947 1 45 . 1 . 1 8 8 GLY HA3 H 1 3.90 0.01 . 2 . . . . A 8 GLY HA3 . 30947 1 46 . 1 . 1 9 9 TYR H H 1 7.91 0.01 . 1 . . . . A 9 TYR H . 30947 1 47 . 1 . 1 9 9 TYR HA H 1 4.57 0.01 . 1 . . . . A 9 TYR HA . 30947 1 48 . 1 . 1 9 9 TYR HB2 H 1 3.07 0.01 . 2 . . . . A 9 TYR HB2 . 30947 1 49 . 1 . 1 9 9 TYR HB3 H 1 3.07 0.01 . 2 . . . . A 9 TYR HB3 . 30947 1 50 . 1 . 1 9 9 TYR HD1 H 1 7.15 0.01 . 3 . . . . A 9 TYR HD1 . 30947 1 51 . 1 . 1 9 9 TYR HD2 H 1 7.15 0.01 . 3 . . . . A 9 TYR HD2 . 30947 1 52 . 1 . 1 9 9 TYR HE1 H 1 6.88 0.01 . 3 . . . . A 9 TYR HE1 . 30947 1 53 . 1 . 1 9 9 TYR HE2 H 1 6.88 0.01 . 3 . . . . A 9 TYR HE2 . 30947 1 54 . 1 . 1 10 10 LEU H H 1 8.08 0.01 . 1 . . . . A 10 LEU H . 30947 1 55 . 1 . 1 10 10 LEU HA H 1 4.33 0.01 . 1 . . . . A 10 LEU HA . 30947 1 56 . 1 . 1 10 10 LEU HB2 H 1 1.62 0.01 . 4 . . . . A 10 LEU HB2 . 30947 1 57 . 1 . 1 10 10 LEU HB3 H 1 1.62 0.01 . 4 . . . . A 10 LEU HB3 . 30947 1 58 . 1 . 1 10 10 LEU HG H 1 1.62 0.01 . 4 . . . . A 10 LEU HG . 30947 1 59 . 1 . 1 10 10 LEU HD11 H 1 0.91 0.01 . 1 . . . . A 10 LEU HD11 . 30947 1 60 . 1 . 1 10 10 LEU HD12 H 1 0.91 0.01 . 1 . . . . A 10 LEU HD12 . 30947 1 61 . 1 . 1 10 10 LEU HD13 H 1 0.91 0.01 . 1 . . . . A 10 LEU HD13 . 30947 1 62 . 1 . 1 10 10 LEU HD21 H 1 0.93 0.01 . 1 . . . . A 10 LEU HD21 . 30947 1 63 . 1 . 1 10 10 LEU HD22 H 1 0.93 0.01 . 1 . . . . A 10 LEU HD22 . 30947 1 64 . 1 . 1 10 10 LEU HD23 H 1 0.93 0.01 . 1 . . . . A 10 LEU HD23 . 30947 1 65 . 1 . 1 11 11 LEU H H 1 7.97 0.01 . 1 . . . . A 11 LEU H . 30947 1 66 . 1 . 1 11 11 LEU HA H 1 4.32 0.01 . 1 . . . . A 11 LEU HA . 30947 1 67 . 1 . 1 11 11 LEU HB2 H 1 1.68 0.01 . 4 . . . . A 11 LEU HB2 . 30947 1 68 . 1 . 1 11 11 LEU HB3 H 1 1.68 0.01 . 4 . . . . A 11 LEU HB3 . 30947 1 69 . 1 . 1 11 11 LEU HG H 1 1.68 0.01 . 4 . . . . A 11 LEU HG . 30947 1 70 . 1 . 1 11 11 LEU HD11 H 1 0.94 0.01 . 1 . . . . A 11 LEU HD11 . 30947 1 71 . 1 . 1 11 11 LEU HD12 H 1 0.94 0.01 . 1 . . . . A 11 LEU HD12 . 30947 1 72 . 1 . 1 11 11 LEU HD13 H 1 0.94 0.01 . 1 . . . . A 11 LEU HD13 . 30947 1 73 . 1 . 1 11 11 LEU HD21 H 1 0.97 0.01 . 1 . . . . A 11 LEU HD21 . 30947 1 74 . 1 . 1 11 11 LEU HD22 H 1 0.97 0.01 . 1 . . . . A 11 LEU HD22 . 30947 1 75 . 1 . 1 11 11 LEU HD23 H 1 0.97 0.01 . 1 . . . . A 11 LEU HD23 . 30947 1 76 . 1 . 1 12 12 GLY H H 1 8.25 0.01 . 1 . . . . A 12 GLY H . 30947 1 77 . 1 . 1 12 12 GLY HA2 H 1 3.97 0.01 . 2 . . . . A 12 GLY HA2 . 30947 1 78 . 1 . 1 12 12 GLY HA3 H 1 3.97 0.01 . 2 . . . . A 12 GLY HA3 . 30947 1 79 . 1 . 1 13 13 LYS H H 1 8.08 0.01 . 1 . . . . A 13 LYS H . 30947 1 80 . 1 . 1 13 13 LYS HA H 1 4.37 0.01 . 1 . . . . A 13 LYS HA . 30947 1 81 . 1 . 1 13 13 LYS HB2 H 1 1.86 0.01 . 1 . . . . A 13 LYS HB2 . 30947 1 82 . 1 . 1 13 13 LYS HB3 H 1 1.82 0.01 . 1 . . . . A 13 LYS HB3 . 30947 1 83 . 1 . 1 13 13 LYS HG2 H 1 1.48 0.01 . 2 . . . . A 13 LYS HG2 . 30947 1 84 . 1 . 1 13 13 LYS HG3 H 1 1.48 0.01 . 2 . . . . A 13 LYS HG3 . 30947 1 85 . 1 . 1 13 13 LYS HD2 H 1 1.78 0.01 . 2 . . . . A 13 LYS HD2 . 30947 1 86 . 1 . 1 13 13 LYS HD3 H 1 1.78 0.01 . 2 . . . . A 13 LYS HD3 . 30947 1 87 . 1 . 1 13 13 LYS HE2 H 1 3.03 0.01 . 2 . . . . A 13 LYS HE2 . 30947 1 88 . 1 . 1 13 13 LYS HE3 H 1 3.03 0.01 . 2 . . . . A 13 LYS HE3 . 30947 1 89 . 1 . 1 14 14 LYS HA H 1 4.33 0.01 . 1 . . . . A 14 LYS HA . 30947 1 90 . 1 . 1 14 14 LYS HB2 H 1 1.83 0.01 . 1 . . . . A 14 LYS HB2 . 30947 1 91 . 1 . 1 14 14 LYS HB3 H 1 1.86 0.01 . 1 . . . . A 14 LYS HB3 . 30947 1 92 . 1 . 1 14 14 LYS HG2 H 1 1.49 0.01 . 2 . . . . A 14 LYS HG2 . 30947 1 93 . 1 . 1 14 14 LYS HG3 H 1 1.49 0.01 . 2 . . . . A 14 LYS HG3 . 30947 1 94 . 1 . 1 14 14 LYS HD2 H 1 1.78 0.01 . 2 . . . . A 14 LYS HD2 . 30947 1 95 . 1 . 1 14 14 LYS HD3 H 1 1.78 0.01 . 2 . . . . A 14 LYS HD3 . 30947 1 96 . 1 . 1 14 14 LYS HE2 H 1 3.03 0.01 . 2 . . . . A 14 LYS HE2 . 30947 1 97 . 1 . 1 14 14 LYS HE3 H 1 3.03 0.01 . 2 . . . . A 14 LYS HE3 . 30947 1 98 . 1 . 1 15 15 NH2 HN1 H 1 8.32 0.01 . 1 . . . . A 15 NH2 HN1 . 30947 1 stop_ save_