################################### # 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 18162 _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 TOCSY' . . . 18162 1 2 '2D 1H-1H ROESY' . . . 18162 1 3 '2D DQF-COSY' . . . 18162 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 GLU HA H 1 4.29 0.06 . 1 . . . A 1 GLU HA . 18162 1 2 . 1 1 1 1 GLU HB2 H 1 2.48 0.14 . 2 . . . A 1 GLU HB2 . 18162 1 3 . 1 1 1 1 GLU HB3 H 1 1.90 0.25 . 2 . . . A 1 GLU HB3 . 18162 1 4 . 1 1 1 1 GLU HG2 H 1 2.44 0.16 . 2 . . . A 1 GLU HG2 . 18162 1 5 . 1 1 1 1 GLU HG3 H 1 2.44 0.15 . 2 . . . A 1 GLU HG3 . 18162 1 6 . 1 1 2 2 LEU H H 1 8.26 0.22 . 1 . . . A 2 LEU H . 18162 1 7 . 1 1 2 2 LEU HA H 1 4.33 0.20 . 1 . . . A 2 LEU HA . 18162 1 8 . 1 1 2 2 LEU HB2 H 1 1.71 0.00 . 1 . . . A 2 LEU HB2 . 18162 1 9 . 1 1 2 2 LEU HB3 H 1 1.51 0.05 . 2 . . . A 2 LEU HB3 . 18162 1 10 . 1 1 2 2 LEU HG H 1 1.42 0.06 . 1 . . . A 2 LEU HG . 18162 1 11 . 1 1 2 2 LEU HD11 H 1 0.82 0.00 . 2 . . . A 2 LEU HD11 . 18162 1 12 . 1 1 2 2 LEU HD12 H 1 0.82 0.00 . 2 . . . A 2 LEU HD12 . 18162 1 13 . 1 1 2 2 LEU HD13 H 1 0.82 0.00 . 2 . . . A 2 LEU HD13 . 18162 1 14 . 1 1 2 2 LEU HD21 H 1 0.86 0.11 . 2 . . . A 2 LEU HD21 . 18162 1 15 . 1 1 2 2 LEU HD22 H 1 0.86 0.11 . 2 . . . A 2 LEU HD22 . 18162 1 16 . 1 1 2 2 LEU HD23 H 1 0.86 0.11 . 2 . . . A 2 LEU HD23 . 18162 1 17 . 1 1 3 3 TYR H H 1 8.27 0.21 . 1 . . . A 3 TYR H . 18162 1 18 . 1 1 3 3 TYR HA H 1 4.63 0.00 . 1 . . . A 3 TYR HA . 18162 1 19 . 1 1 3 3 TYR HB2 H 1 3.07 0.05 . 2 . . . A 3 TYR HB2 . 18162 1 20 . 1 1 3 3 TYR HB3 H 1 2.96 0.02 . 2 . . . A 3 TYR HB3 . 18162 1 21 . 1 1 3 3 TYR HD1 H 1 7.13 0.02 . 3 . . . A 3 TYR HD1 . 18162 1 22 . 1 1 3 3 TYR HD2 H 1 7.13 0.06 . 3 . . . A 3 TYR HD2 . 18162 1 23 . 1 1 3 3 TYR HE1 H 1 6.84 0.07 . 3 . . . A 3 TYR HE1 . 18162 1 24 . 1 1 3 3 TYR HE2 H 1 6.84 0.05 . 3 . . . A 3 TYR HE2 . 18162 1 25 . 1 1 4 4 GLU H H 1 8.33 0.19 . 1 . . . A 4 GLU H . 18162 1 26 . 1 1 4 4 GLU HA H 1 4.26 0.22 . 1 . . . A 4 GLU HA . 18162 1 27 . 1 1 4 4 GLU HB2 H 1 2.03 0.07 . 2 . . . A 4 GLU HB2 . 18162 1 28 . 1 1 4 4 GLU HB3 H 1 1.92 0.03 . 2 . . . A 4 GLU HB3 . 18162 1 29 . 1 1 4 4 GLU HG2 H 1 2.21 0.02 . 2 . . . A 4 GLU HG2 . 18162 1 30 . 1 1 4 4 GLU HG3 H 1 2.21 0.01 . 2 . . . A 4 GLU HG3 . 18162 1 31 . 1 1 5 5 ASN H H 1 8.48 0.18 . 1 . . . A 5 ASN H . 18162 1 32 . 1 1 5 5 ASN HA H 1 4.69 0.17 . 1 . . . A 5 ASN HA . 18162 1 33 . 1 1 5 5 ASN HB2 H 1 2.86 0.16 . 2 . . . A 5 ASN HB2 . 18162 1 34 . 1 1 5 5 ASN HB3 H 1 2.74 0.25 . 2 . . . A 5 ASN HB3 . 18162 1 35 . 1 1 5 5 ASN HD21 H 1 7.59 0.07 . 2 . . . A 5 ASN HD21 . 18162 1 36 . 1 1 5 5 ASN HD22 H 1 6.92 0.04 . 2 . . . A 5 ASN HD22 . 18162 1 37 . 1 1 6 6 LYS H H 1 8.13 0.19 . 1 . . . A 6 LYS H . 18162 1 38 . 1 1 6 6 LYS HA H 1 4.65 0.17 . 1 . . . A 6 LYS HA . 18162 1 39 . 1 1 6 6 LYS HB2 H 1 1.81 0.00 . 1 . . . A 6 LYS HB2 . 18162 1 40 . 1 1 6 6 LYS HB3 H 1 1.71 0.01 . 1 . . . A 6 LYS HB3 . 18162 1 41 . 1 1 6 6 LYS HG2 H 1 1.42 0.06 . 1 . . . A 6 LYS HG2 . 18162 1 42 . 1 1 6 6 LYS HG3 H 1 1.42 0.24 . 1 . . . A 6 LYS HG3 . 18162 1 43 . 1 1 6 6 LYS HD2 H 1 1.68 0.06 . 2 . . . A 6 LYS HD2 . 18162 1 44 . 1 1 6 6 LYS HD3 H 1 1.68 0.12 . 2 . . . A 6 LYS HD3 . 18162 1 45 . 1 1 6 6 LYS HE2 H 1 3.02 0.02 . 2 . . . A 6 LYS HE2 . 18162 1 46 . 1 1 6 6 LYS HE3 H 1 3.02 0.02 . 2 . . . A 6 LYS HE3 . 18162 1 47 . 1 1 7 7 PRO HA H 1 4.38 0.14 . 1 . . . A 7 PRO HA . 18162 1 48 . 1 1 7 7 PRO HB2 H 1 1.83 0.15 . 2 . . . A 7 PRO HB2 . 18162 1 49 . 1 1 7 7 PRO HB3 H 1 2.23 0.16 . 2 . . . A 7 PRO HB3 . 18162 1 50 . 1 1 7 7 PRO HG2 H 1 2.0 0.16 . 2 . . . A 7 PRO HG2 . 18162 1 51 . 1 1 7 7 PRO HG3 H 1 2.0 0.16 . 2 . . . A 7 PRO HG3 . 18162 1 52 . 1 1 7 7 PRO HD2 H 1 3.62 0.16 . 2 . . . A 7 PRO HD2 . 18162 1 53 . 1 1 7 7 PRO HD3 H 1 3.77 0.28 . 2 . . . A 7 PRO HD3 . 18162 1 54 . 1 1 8 8 ARG H H 1 8.49 0.17 . 1 . . . A 8 ARG H . 18162 1 55 . 1 1 8 8 ARG HA H 1 4.31 0.13 . 1 . . . A 8 ARG HA . 18162 1 56 . 1 1 8 8 ARG HB2 H 1 1.80 0.03 . 2 . . . A 8 ARG HB2 . 18162 1 57 . 1 1 8 8 ARG HB3 H 1 1.77 0.09 . 2 . . . A 8 ARG HB3 . 18162 1 58 . 1 1 8 8 ARG HG2 H 1 1.68 0.01 . 2 . . . A 8 ARG HG2 . 18162 1 59 . 1 1 8 8 ARG HG3 H 1 1.68 0.06 . 2 . . . A 8 ARG HG3 . 18162 1 60 . 1 1 8 8 ARG HD2 H 1 3.22 0.06 . 2 . . . A 8 ARG HD2 . 18162 1 61 . 1 1 8 8 ARG HD3 H 1 3.22 0.27 . 2 . . . A 8 ARG HD3 . 18162 1 62 . 1 1 8 8 ARG HE H 1 7.21 0.06 . 1 . . . A 8 ARG HE . 18162 1 63 . 1 1 9 9 ARG H H 1 8.33 0.21 . 1 . . . A 9 ARG H . 18162 1 64 . 1 1 9 9 ARG HA H 1 4.65 0.04 . 1 . . . A 9 ARG HA . 18162 1 65 . 1 1 9 9 ARG HB2 H 1 1.80 0.02 . 2 . . . A 9 ARG HB2 . 18162 1 66 . 1 1 9 9 ARG HB3 H 1 1.71 0.01 . 2 . . . A 9 ARG HB3 . 18162 1 67 . 1 1 9 9 ARG HG2 H 1 1.66 0.04 . 2 . . . A 9 ARG HG2 . 18162 1 68 . 1 1 9 9 ARG HG3 H 1 1.66 0.04 . 2 . . . A 9 ARG HG3 . 18162 1 69 . 1 1 9 9 ARG HD2 H 1 3.22 0.20 . 2 . . . A 9 ARG HD2 . 18162 1 70 . 1 1 9 9 ARG HD3 H 1 3.22 0.20 . 2 . . . A 9 ARG HD3 . 18162 1 71 . 1 1 9 9 ARG HE H 1 7.21 0.06 . 1 . . . A 9 ARG HE . 18162 1 72 . 1 1 10 10 PRO HA H 1 4.42 0.05 . 1 . . . A 10 PRO HA . 18162 1 73 . 1 1 10 10 PRO HB2 H 1 1.83 0.14 . 2 . . . A 10 PRO HB2 . 18162 1 74 . 1 1 10 10 PRO HB3 H 1 2.29 0.26 . 2 . . . A 10 PRO HB3 . 18162 1 75 . 1 1 10 10 PRO HG2 H 1 2.03 0.16 . 2 . . . A 10 PRO HG2 . 18162 1 76 . 1 1 10 10 PRO HG3 H 1 2.03 0.16 . 2 . . . A 10 PRO HG3 . 18162 1 77 . 1 1 10 10 PRO HD2 H 1 3.62 0.09 . 2 . . . A 10 PRO HD2 . 18162 1 78 . 1 1 10 10 PRO HD3 H 1 3.79 0.23 . 2 . . . A 10 PRO HD3 . 18162 1 79 . 1 1 11 11 TYR H H 1 8.04 0.30 . 1 . . . A 11 TYR H . 18162 1 80 . 1 1 11 11 TYR HA H 1 4.63 0.20 . 1 . . . A 11 TYR HA . 18162 1 81 . 1 1 11 11 TYR HB2 H 1 3.02 0.04 . 2 . . . A 11 TYR HB2 . 18162 1 82 . 1 1 11 11 TYR HB3 H 1 3.02 0.02 . 2 . . . A 11 TYR HB3 . 18162 1 83 . 1 1 11 11 TYR HD1 H 1 7.13 0.00 . 3 . . . A 11 TYR HD1 . 18162 1 84 . 1 1 11 11 TYR HD2 H 1 7.13 0.01 . 3 . . . A 11 TYR HD2 . 18162 1 85 . 1 1 11 11 TYR HE1 H 1 6.84 0.02 . 3 . . . A 11 TYR HE1 . 18162 1 86 . 1 1 11 11 TYR HE2 H 1 6.84 0.01 . 3 . . . A 11 TYR HE2 . 18162 1 87 . 1 1 12 12 ILE H H 1 7.94 0.20 . 1 . . . A 12 ILE H . 18162 1 88 . 1 1 12 12 ILE HA H 1 4.19 0.14 . 1 . . . A 12 ILE HA . 18162 1 89 . 1 1 12 12 ILE HB H 1 1.81 0.15 . 1 . . . A 12 ILE HB . 18162 1 90 . 1 1 12 12 ILE HG12 H 1 1.14 0.01 . 2 . . . A 12 ILE HG12 . 18162 1 91 . 1 1 12 12 ILE HG13 H 1 1.14 0.01 . 2 . . . A 12 ILE HG13 . 18162 1 92 . 1 1 12 12 ILE HG21 H 1 1.42 0.01 . 1 . . . A 12 ILE HG21 . 18162 1 93 . 1 1 12 12 ILE HG22 H 1 1.42 0.19 . 1 . . . A 12 ILE HG22 . 18162 1 94 . 1 1 12 12 ILE HG23 H 1 1.42 0.06 . 1 . . . A 12 ILE HG23 . 18162 1 95 . 1 1 12 12 ILE HD11 H 1 0.86 0.00 . 1 . . . A 12 ILE HD11 . 18162 1 96 . 1 1 12 12 ILE HD12 H 1 0.86 0.00 . 1 . . . A 12 ILE HD12 . 18162 1 97 . 1 1 12 12 ILE HD13 H 1 0.86 0.00 . 1 . . . A 12 ILE HD13 . 18162 1 98 . 1 1 13 13 LEU H H 1 7.77 0.19 . 1 . . . A 13 LEU H . 18162 1 99 . 1 1 13 13 LEU HA H 1 4.22 0.05 . 1 . . . A 13 LEU HA . 18162 1 100 . 1 1 13 13 LEU HB2 H 1 1.60 0.11 . 1 . . . A 13 LEU HB2 . 18162 1 101 . 1 1 13 13 LEU HB3 H 1 1.42 0.03 . 2 . . . A 13 LEU HB3 . 18162 1 102 . 1 1 13 13 LEU HG H 1 1.39 0.14 . 1 . . . A 13 LEU HG . 18162 1 103 . 1 1 13 13 LEU HD11 H 1 0.89 0.07 . 2 . . . A 13 LEU HD11 . 18162 1 104 . 1 1 13 13 LEU HD12 H 1 0.89 0.07 . 2 . . . A 13 LEU HD12 . 18162 1 105 . 1 1 13 13 LEU HD13 H 1 0.89 0.07 . 2 . . . A 13 LEU HD13 . 18162 1 106 . 1 1 13 13 LEU HD21 H 1 0.94 0.12 . 2 . . . A 13 LEU HD21 . 18162 1 107 . 1 1 13 13 LEU HD22 H 1 0.94 0.12 . 2 . . . A 13 LEU HD22 . 18162 1 108 . 1 1 13 13 LEU HD23 H 1 0.94 0.12 . 2 . . . A 13 LEU HD23 . 18162 1 stop_ save_