################################### # 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 18335 _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 1H-1H COSY' . . . 18335 1 2 '2D 1H-1H TOCSY' . . . 18335 1 3 '2D 1H-1H NOESY' . . . 18335 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 HIS HB2 H 1 3.27 0.01 . 2 . . . A 1 HIS HB2 . 18335 1 2 . 1 1 1 1 HIS HB3 H 1 3.07 0.01 . 2 . . . A 1 HIS HB3 . 18335 1 3 . 1 1 1 1 HIS HD2 H 1 7.30 0.01 . 1 . . . A 1 HIS HD2 . 18335 1 4 . 1 1 1 1 HIS HE1 H 1 8.35 0.01 . 1 . . . A 1 HIS HE1 . 18335 1 5 . 1 1 2 2 GLY H H 1 8.14 0.01 . 1 . . . A 2 GLY H . 18335 1 6 . 1 1 2 2 GLY HA2 H 1 4.19 0.01 . 2 . . . A 2 GLY HA2 . 18335 1 7 . 1 1 2 2 GLY HA3 H 1 3.81 0.01 . 2 . . . A 2 GLY HA3 . 18335 1 8 . 1 1 3 3 LEU H H 1 9.04 0.01 . 1 . . . A 3 LEU H . 18335 1 9 . 1 1 3 3 LEU HA H 1 4.04 0.01 . 1 . . . A 3 LEU HA . 18335 1 10 . 1 1 3 3 LEU HB2 H 1 1.66 0.01 . 2 . . . A 3 LEU HB2 . 18335 1 11 . 1 1 3 3 LEU HG H 1 1.55 0.01 . 1 . . . A 3 LEU HG . 18335 1 12 . 1 1 3 3 LEU HD11 H 1 0.80 0.01 . 2 . . . A 3 LEU HD11 . 18335 1 13 . 1 1 3 3 LEU HD12 H 1 0.80 0.01 . 2 . . . A 3 LEU HD12 . 18335 1 14 . 1 1 3 3 LEU HD13 H 1 0.80 0.01 . 2 . . . A 3 LEU HD13 . 18335 1 15 . 1 1 4 4 ALA H H 1 8.79 0.01 . 1 . . . A 4 ALA H . 18335 1 16 . 1 1 4 4 ALA HA H 1 3.93 0.01 . 1 . . . A 4 ALA HA . 18335 1 17 . 1 1 4 4 ALA HB1 H 1 1.39 0.01 . 1 . . . A 4 ALA HB1 . 18335 1 18 . 1 1 4 4 ALA HB2 H 1 1.39 0.01 . 1 . . . A 4 ALA HB2 . 18335 1 19 . 1 1 4 4 ALA HB3 H 1 1.39 0.01 . 1 . . . A 4 ALA HB3 . 18335 1 20 . 1 1 5 5 SER H H 1 7.83 0.01 . 1 . . . A 5 SER H . 18335 1 21 . 1 1 5 5 SER HA H 1 3.90 0.01 . 1 . . . A 5 SER HA . 18335 1 22 . 1 1 5 5 SER HB2 H 1 3.86 0.01 . 2 . . . A 5 SER HB2 . 18335 1 23 . 1 1 5 5 SER HB3 H 1 3.83 0.01 . 2 . . . A 5 SER HB3 . 18335 1 24 . 1 1 6 6 THR H H 1 8.01 0.01 . 1 . . . A 6 THR H . 18335 1 25 . 1 1 6 6 THR HA H 1 3.90 0.01 . 1 . . . A 6 THR HA . 18335 1 26 . 1 1 6 6 THR HG21 H 1 1.17 0.01 . 1 . . . A 6 THR HG21 . 18335 1 27 . 1 1 6 6 THR HG22 H 1 1.17 0.01 . 1 . . . A 6 THR HG22 . 18335 1 28 . 1 1 6 6 THR HG23 H 1 1.17 0.01 . 1 . . . A 6 THR HG23 . 18335 1 29 . 1 1 7 7 LEU H H 1 7.60 0.01 . 1 . . . A 7 LEU H . 18335 1 30 . 1 1 7 7 LEU HA H 1 4.03 0.01 . 1 . . . A 7 LEU HA . 18335 1 31 . 1 1 7 7 LEU HB2 H 1 1.72 0.01 . 2 . . . A 7 LEU HB2 . 18335 1 32 . 1 1 7 7 LEU HG H 1 1.57 0.01 . 1 . . . A 7 LEU HG . 18335 1 33 . 1 1 7 7 LEU HD11 H 1 1.22 0.01 . 2 . . . A 7 LEU HD11 . 18335 1 34 . 1 1 7 7 LEU HD12 H 1 1.22 0.01 . 2 . . . A 7 LEU HD12 . 18335 1 35 . 1 1 7 7 LEU HD13 H 1 1.22 0.01 . 2 . . . A 7 LEU HD13 . 18335 1 36 . 1 1 8 8 THR H H 1 7.42 0.01 . 1 . . . A 8 THR H . 18335 1 37 . 1 1 8 8 THR HA H 1 4.05 0.01 . 1 . . . A 8 THR HA . 18335 1 38 . 1 1 8 8 THR HB H 1 3.87 0.01 . 1 . . . A 8 THR HB . 18335 1 39 . 1 1 9 9 ARG H H 1 7.65 0.01 . 1 . . . A 9 ARG H . 18335 1 40 . 1 1 9 9 ARG HA H 1 4.04 0.01 . 1 . . . A 9 ARG HA . 18335 1 41 . 1 1 9 9 ARG HB3 H 1 1.79 0.01 . 2 . . . A 9 ARG HB3 . 18335 1 42 . 1 1 9 9 ARG HG2 H 1 1.62 0.01 . 2 . . . A 9 ARG HG2 . 18335 1 43 . 1 1 10 10 TRP H H 1 7.94 0.01 . 1 . . . A 10 TRP H . 18335 1 44 . 1 1 10 10 TRP HA H 1 4.49 0.01 . 1 . . . A 10 TRP HA . 18335 1 45 . 1 1 10 10 TRP HB2 H 1 3.21 0.01 . 2 . . . A 10 TRP HB2 . 18335 1 46 . 1 1 10 10 TRP HB3 H 1 3.40 0.01 . 2 . . . A 10 TRP HB3 . 18335 1 47 . 1 1 10 10 TRP HD1 H 1 7.27 0.01 . 1 . . . A 10 TRP HD1 . 18335 1 48 . 1 1 10 10 TRP HE1 H 1 10.55 0.01 . 1 . . . A 10 TRP HE1 . 18335 1 49 . 1 1 10 10 TRP HZ2 H 1 7.35 0.01 . 1 . . . A 10 TRP HZ2 . 18335 1 50 . 1 1 10 10 TRP HH2 H 1 7.33 0.01 . 1 . . . A 10 TRP HH2 . 18335 1 51 . 1 1 11 11 ALA H H 1 8.20 0.01 . 1 . . . A 11 ALA H . 18335 1 52 . 1 1 11 11 ALA HA H 1 3.95 0.01 . 1 . . . A 11 ALA HA . 18335 1 53 . 1 1 11 11 ALA HB1 H 1 1.30 0.01 . 1 . . . A 11 ALA HB1 . 18335 1 54 . 1 1 11 11 ALA HB2 H 1 1.30 0.01 . 1 . . . A 11 ALA HB2 . 18335 1 55 . 1 1 11 11 ALA HB3 H 1 1.30 0.01 . 1 . . . A 11 ALA HB3 . 18335 1 56 . 1 1 12 12 HIS H H 1 7.53 0.01 . 1 . . . A 12 HIS H . 18335 1 57 . 1 1 12 12 HIS HA H 1 4.37 0.01 . 1 . . . A 12 HIS HA . 18335 1 58 . 1 1 12 12 HIS HB2 H 1 2.78 0.01 . 2 . . . A 12 HIS HB2 . 18335 1 59 . 1 1 12 12 HIS HB3 H 1 3.09 0.01 . 2 . . . A 12 HIS HB3 . 18335 1 60 . 1 1 12 12 HIS HD2 H 1 6.90 0.01 . 1 . . . A 12 HIS HD2 . 18335 1 61 . 1 1 12 12 HIS HE1 H 1 8.45 0.01 . 1 . . . A 12 HIS HE1 . 18335 1 62 . 1 1 13 13 TYR H H 1 8.02 0.01 . 1 . . . A 13 TYR H . 18335 1 63 . 1 1 13 13 TYR HA H 1 4.02 0.01 . 1 . . . A 13 TYR HA . 18335 1 64 . 1 1 13 13 TYR HB3 H 1 3.04 0.01 . 2 . . . A 13 TYR HB3 . 18335 1 65 . 1 1 13 13 TYR HD2 H 1 6.99 0.01 . 3 . . . A 13 TYR HD2 . 18335 1 66 . 1 1 13 13 TYR HE2 H 1 6.71 0.01 . 3 . . . A 13 TYR HE2 . 18335 1 67 . 1 1 14 14 ASN H H 1 8.18 0.01 . 1 . . . A 14 ASN H . 18335 1 68 . 1 1 14 14 ASN HA H 1 4.25 0.01 . 1 . . . A 14 ASN HA . 18335 1 69 . 1 1 14 14 ASN HB3 H 1 2.52 0.01 . 2 . . . A 14 ASN HB3 . 18335 1 70 . 1 1 14 14 ASN HD21 H 1 6.66 0.01 . 2 . . . A 14 ASN HD21 . 18335 1 71 . 1 1 14 14 ASN HD22 H 1 7.32 0.01 . 2 . . . A 14 ASN HD22 . 18335 1 72 . 1 1 15 15 ALA H H 1 7.77 0.01 . 1 . . . A 15 ALA H . 18335 1 73 . 1 1 15 15 ALA HA H 1 4.00 0.01 . 1 . . . A 15 ALA HA . 18335 1 74 . 1 1 15 15 ALA HB1 H 1 1.35 0.01 . 1 . . . A 15 ALA HB1 . 18335 1 75 . 1 1 15 15 ALA HB2 H 1 1.35 0.01 . 1 . . . A 15 ALA HB2 . 18335 1 76 . 1 1 15 15 ALA HB3 H 1 1.35 0.01 . 1 . . . A 15 ALA HB3 . 18335 1 77 . 1 1 16 16 LEU H H 1 7.83 0.01 . 1 . . . A 16 LEU H . 18335 1 78 . 1 1 16 16 LEU HA H 1 4.11 0.01 . 1 . . . A 16 LEU HA . 18335 1 79 . 1 1 16 16 LEU HB2 H 1 1.72 0.01 . 2 . . . A 16 LEU HB2 . 18335 1 80 . 1 1 16 16 LEU HD11 H 1 0.96 0.01 . 2 . . . A 16 LEU HD11 . 18335 1 81 . 1 1 16 16 LEU HD12 H 1 0.96 0.01 . 2 . . . A 16 LEU HD12 . 18335 1 82 . 1 1 16 16 LEU HD13 H 1 0.96 0.01 . 2 . . . A 16 LEU HD13 . 18335 1 83 . 1 1 17 17 ILE H H 1 7.52 0.01 . 1 . . . A 17 ILE H . 18335 1 84 . 1 1 17 17 ILE HA H 1 3.86 0.01 . 1 . . . A 17 ILE HA . 18335 1 85 . 1 1 17 17 ILE HB H 1 1.81 0.01 . 1 . . . A 17 ILE HB . 18335 1 86 . 1 1 17 17 ILE HG12 H 1 1.57 0.01 . 2 . . . A 17 ILE HG12 . 18335 1 87 . 1 1 17 17 ILE HG13 H 1 1.12 0.01 . 2 . . . A 17 ILE HG13 . 18335 1 88 . 1 1 17 17 ILE HD11 H 1 0.78 0.01 . 1 . . . A 17 ILE HD11 . 18335 1 89 . 1 1 17 17 ILE HD12 H 1 0.78 0.01 . 1 . . . A 17 ILE HD12 . 18335 1 90 . 1 1 17 17 ILE HD13 H 1 0.78 0.01 . 1 . . . A 17 ILE HD13 . 18335 1 91 . 1 1 18 18 ARG H H 1 7.64 0.01 . 1 . . . A 18 ARG H . 18335 1 92 . 1 1 18 18 ARG HA H 1 4.06 0.01 . 1 . . . A 18 ARG HA . 18335 1 93 . 1 1 18 18 ARG HB2 H 1 1.70 0.01 . 2 . . . A 18 ARG HB2 . 18335 1 94 . 1 1 18 18 ARG HG2 H 1 1.35 0.01 . 2 . . . A 18 ARG HG2 . 18335 1 95 . 1 1 19 19 ALA H H 1 7.59 0.01 . 1 . . . A 19 ALA H . 18335 1 96 . 1 1 19 19 ALA HA H 1 4.13 0.01 . 1 . . . A 19 ALA HA . 18335 1 97 . 1 1 19 19 ALA HB1 H 1 1.22 0.01 . 1 . . . A 19 ALA HB1 . 18335 1 98 . 1 1 19 19 ALA HB2 H 1 1.22 0.01 . 1 . . . A 19 ALA HB2 . 18335 1 99 . 1 1 19 19 ALA HB3 H 1 1.22 0.01 . 1 . . . A 19 ALA HB3 . 18335 1 100 . 1 1 20 20 PHE H H 1 7.41 0.01 . 1 . . . A 20 PHE H . 18335 1 101 . 1 1 20 20 PHE HA H 1 4.35 0.01 . 1 . . . A 20 PHE HA . 18335 1 102 . 1 1 20 20 PHE HB2 H 1 2.94 0.01 . 2 . . . A 20 PHE HB2 . 18335 1 103 . 1 1 20 20 PHE HB3 H 1 3.13 0.01 . 2 . . . A 20 PHE HB3 . 18335 1 104 . 1 1 20 20 PHE HD2 H 1 6.83 0.01 . 3 . . . A 20 PHE HD2 . 18335 1 105 . 1 1 20 20 PHE HE2 H 1 6.96 0.01 . 3 . . . A 20 PHE HE2 . 18335 1 stop_ save_