################################### # 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 20034 _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 NOESY' . . . 20034 1 2 '2D 1H-1H COSY' . . . 20034 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 ACE H1 H 1 1.99 0.0 . 1 . . . . 1 ACE MB . 20034 1 2 . 1 1 1 1 ACE H2 H 1 1.99 0.0 . 1 . . . . 1 ACE MB . 20034 1 3 . 1 1 1 1 ACE H3 H 1 1.99 0.0 . 1 . . . . 1 ACE MB . 20034 1 4 . 1 1 2 2 ASP H H 1 8.44 0.0 . 1 . . . . 2 ASP H . 20034 1 5 . 1 1 2 2 ASP HA H 1 4.53 0.0 . 1 . . . . 2 ASP HA . 20034 1 6 . 1 1 2 2 ASP HB2 H 1 2.70 0.0 . 2 . . . . 2 ASP HB2 . 20034 1 7 . 1 1 2 2 ASP HB3 H 1 2.76 0.0 . 2 . . . . 2 ASP HB3 . 20034 1 8 . 1 1 3 3 TRP H H 1 8.17 0.0 . 1 . . . . 3 TRP H . 20034 1 9 . 1 1 3 3 TRP HA H 1 4.37 0.0 . 1 . . . . 3 TRP HA . 20034 1 10 . 1 1 3 3 TRP HB2 H 1 3.38 0.0 . 2 . . . . 3 TRP HB2 . 20034 1 11 . 1 1 3 3 TRP HB3 H 1 3.17 0.0 . 2 . . . . 3 TRP HB3 . 20034 1 12 . 1 1 3 3 TRP HD1 H 1 7.44 0.0 . 1 . . . . 3 TRP HD1 . 20034 1 13 . 1 1 3 3 TRP HE1 H 1 10.31 0.0 . 1 . . . . 3 TRP HE1 . 20034 1 14 . 1 1 3 3 TRP HE3 H 1 7.27 0.0 . 1 . . . . 3 TRP HE3 . 20034 1 15 . 1 1 3 3 TRP HH2 H 1 6.80 0.0 . 1 . . . . 3 TRP HH2 . 20034 1 16 . 1 1 3 3 TRP HZ2 H 1 7.42 0.0 . 1 . . . . 3 TRP HZ2 . 20034 1 17 . 1 1 3 3 TRP HZ3 H 1 6.69 0.0 . 1 . . . . 3 TRP HZ3 . 20034 1 18 . 1 1 4 4 PHE H H 1 7.42 0.0 . 1 . . . . 4 PHE H . 20034 1 19 . 1 1 4 4 PHE HA H 1 3.95 0.0 . 1 . . . . 4 PHE HA . 20034 1 20 . 1 1 4 4 PHE HB2 H 1 3.02 0.0 . 2 . . . . 4 PHE HB2 . 20034 1 21 . 1 1 4 4 PHE HB3 H 1 3.02 0.0 . 2 . . . . 4 PHE HB3 . 20034 1 22 . 1 1 4 4 PHE HD1 H 1 7.07 0.0 . 3 . . . . 4 PHE HD1 . 20034 1 23 . 1 1 4 4 PHE HD2 H 1 7.07 0.0 . 3 . . . . 4 PHE HD2 . 20034 1 24 . 1 1 4 4 PHE HE1 H 1 6.99 0.0 . 3 . . . . 4 PHE HE1 . 20034 1 25 . 1 1 4 4 PHE HE2 H 1 6.99 0.0 . 3 . . . . 4 PHE HE2 . 20034 1 26 . 1 1 5 5 LYS H H 1 7.87 0.0 . 1 . . . . 5 LYS H . 20034 1 27 . 1 1 5 5 LYS HA H 1 3.77 0.0 . 1 . . . . 5 LYS HA . 20034 1 28 . 1 1 5 5 LYS HB2 H 1 1.85 0.0 . 2 . . . . 5 LYS HB2 . 20034 1 29 . 1 1 5 5 LYS HB3 H 1 1.74 0.0 . 2 . . . . 5 LYS HB3 . 20034 1 30 . 1 1 5 5 LYS HD2 H 1 1.58 0.0 . 2 . . . . 5 LYS HD2 . 20034 1 31 . 1 1 5 5 LYS HD3 H 1 1.58 0.0 . 2 . . . . 5 LYS HD3 . 20034 1 32 . 1 1 5 5 LYS HE2 H 1 3.00 0.0 . 2 . . . . 5 LYS HE2 . 20034 1 33 . 1 1 5 5 LYS HE3 H 1 3.00 0.0 . 2 . . . . 5 LYS HE3 . 20034 1 34 . 1 1 5 5 LYS HG2 H 1 1.41 0.0 . 2 . . . . 5 LYS HG2 . 20034 1 35 . 1 1 5 5 LYS HG3 H 1 1.41 0.0 . 2 . . . . 5 LYS HG3 . 20034 1 36 . 1 1 6 6 ALA H H 1 7.79 0.0 . 1 . . . . 6 ALA H . 20034 1 37 . 1 1 6 6 ALA HA H 1 4.20 0.0 . 1 . . . . 6 ALA HA . 20034 1 38 . 1 1 6 6 ALA HB1 H 1 1.48 0.0 . 1 . . . . 6 ALA MB . 20034 1 39 . 1 1 6 6 ALA HB2 H 1 1.48 0.0 . 1 . . . . 6 ALA MB . 20034 1 40 . 1 1 6 6 ALA HB3 H 1 1.48 0.0 . 1 . . . . 6 ALA MB . 20034 1 41 . 1 1 7 7 PHE H H 1 7.52 0.0 . 1 . . . . 7 PHE H . 20034 1 42 . 1 1 7 7 PHE HA H 1 4.07 0.0 . 1 . . . . 7 PHE HA . 20034 1 43 . 1 1 7 7 PHE HB2 H 1 3.02 0.0 . 2 . . . . 7 PHE HB2 . 20034 1 44 . 1 1 7 7 PHE HB3 H 1 2.88 0.0 . 2 . . . . 7 PHE HB3 . 20034 1 45 . 1 1 7 7 PHE HD1 H 1 7.12 0.0 . 3 . . . . 7 PHE HD1 . 20034 1 46 . 1 1 7 7 PHE HD2 H 1 7.12 0.0 . 3 . . . . 7 PHE HD2 . 20034 1 47 . 1 1 7 7 PHE HE1 H 1 7.06 0.0 . 3 . . . . 7 PHE HE1 . 20034 1 48 . 1 1 7 7 PHE HE2 H 1 7.06 0.0 . 3 . . . . 7 PHE HE2 . 20034 1 49 . 1 1 8 8 TYR H H 1 8.56 0.0 . 1 . . . . 8 TYR H . 20034 1 50 . 1 1 8 8 TYR HA H 1 4.23 0.0 . 1 . . . . 8 TYR HA . 20034 1 51 . 1 1 8 8 TYR HB2 H 1 2.74 0.0 . 2 . . . . 8 TYR HB2 . 20034 1 52 . 1 1 8 8 TYR HB3 H 1 2.61 0.0 . 2 . . . . 8 TYR HB3 . 20034 1 53 . 1 1 8 8 TYR HD1 H 1 6.92 0.0 . 3 . . . . 8 TYR HD1 . 20034 1 54 . 1 1 8 8 TYR HD2 H 1 6.92 0.0 . 3 . . . . 8 TYR HD2 . 20034 1 55 . 1 1 8 8 TYR HE1 H 1 6.68 0.0 . 3 . . . . 8 TYR HE1 . 20034 1 56 . 1 1 8 8 TYR HE2 H 1 6.68 0.0 . 3 . . . . 8 TYR HE2 . 20034 1 57 . 1 1 9 9 ASP H H 1 7.92 0.0 . 1 . . . . 9 ASP H . 20034 1 58 . 1 1 9 9 ASP HA H 1 4.03 0.0 . 1 . . . . 9 ASP HA . 20034 1 59 . 1 1 9 9 ASP HB2 H 1 2.44 0.0 . 2 . . . . 9 ASP HB2 . 20034 1 60 . 1 1 9 9 ASP HB3 H 1 2.44 0.0 . 2 . . . . 9 ASP HB3 . 20034 1 61 . 1 1 10 10 LYS H H 1 7.75 0.0 . 1 . . . . 10 LYS H . 20034 1 62 . 1 1 10 10 LYS HA H 1 4.01 0.0 . 1 . . . . 10 LYS HA . 20034 1 63 . 1 1 10 10 LYS HB2 H 1 2.21 0.0 . 2 . . . . 10 LYS HB2 . 20034 1 64 . 1 1 10 10 LYS HB3 H 1 2.21 0.0 . 2 . . . . 10 LYS HB3 . 20034 1 65 . 1 1 10 10 LYS HD2 H 1 1.69 0.0 . 2 . . . . 10 LYS HD2 . 20034 1 66 . 1 1 10 10 LYS HD3 H 1 1.69 0.0 . 2 . . . . 10 LYS HD3 . 20034 1 67 . 1 1 10 10 LYS HE2 H 1 2.93 0.0 . 2 . . . . 10 LYS HE2 . 20034 1 68 . 1 1 10 10 LYS HE3 H 1 2.93 0.0 . 2 . . . . 10 LYS HE3 . 20034 1 69 . 1 1 10 10 LYS HG2 H 1 1.46 0.0 . 2 . . . . 10 LYS HG2 . 20034 1 70 . 1 1 10 10 LYS HG3 H 1 1.46 0.0 . 2 . . . . 10 LYS HG3 . 20034 1 71 . 1 1 11 11 VAL H H 1 7.93 0.0 . 1 . . . . 11 VAL H . 20034 1 72 . 1 1 11 11 VAL HA H 1 3.42 0.0 . 1 . . . . 11 VAL HA . 20034 1 73 . 1 1 11 11 VAL HB H 1 1.81 0.0 . 1 . . . . 11 VAL HB . 20034 1 74 . 1 1 11 11 VAL HG11 H 1 0.54 0.0 . 2 . . . . 11 VAL MG1 . 20034 1 75 . 1 1 11 11 VAL HG12 H 1 0.54 0.0 . 2 . . . . 11 VAL MG1 . 20034 1 76 . 1 1 11 11 VAL HG13 H 1 0.54 0.0 . 2 . . . . 11 VAL MG1 . 20034 1 77 . 1 1 11 11 VAL HG21 H 1 0.69 0.0 . 2 . . . . 11 VAL MG2 . 20034 1 78 . 1 1 11 11 VAL HG22 H 1 0.69 0.0 . 2 . . . . 11 VAL MG2 . 20034 1 79 . 1 1 11 11 VAL HG23 H 1 0.69 0.0 . 2 . . . . 11 VAL MG2 . 20034 1 80 . 1 1 12 12 ALA H H 1 8.56 0.0 . 1 . . . . 12 ALA H . 20034 1 81 . 1 1 12 12 ALA HA H 1 3.78 0.0 . 1 . . . . 12 ALA HA . 20034 1 82 . 1 1 12 12 ALA HB1 H 1 1.19 0.0 . 1 . . . . 12 ALA MB . 20034 1 83 . 1 1 12 12 ALA HB2 H 1 1.19 0.0 . 1 . . . . 12 ALA MB . 20034 1 84 . 1 1 12 12 ALA HB3 H 1 1.19 0.0 . 1 . . . . 12 ALA MB . 20034 1 85 . 1 1 13 13 GLU H H 1 7.80 0.0 . 1 . . . . 13 GLU H . 20034 1 86 . 1 1 13 13 GLU HA H 1 4.09 0.0 . 1 . . . . 13 GLU HA . 20034 1 87 . 1 1 13 13 GLU HB2 H 1 2.14 0.0 . 2 . . . . 13 GLU HB2 . 20034 1 88 . 1 1 13 13 GLU HB3 H 1 2.25 0.0 . 2 . . . . 13 GLU HB3 . 20034 1 89 . 1 1 13 13 GLU HG2 H 1 2.38 0.0 . 2 . . . . 13 GLU HG2 . 20034 1 90 . 1 1 13 13 GLU HG3 H 1 2.38 0.0 . 2 . . . . 13 GLU HG3 . 20034 1 91 . 1 1 14 14 LYS H H 1 8.16 0.0 . 1 . . . . 14 LYS H . 20034 1 92 . 1 1 14 14 LYS HA H 1 3.96 0.0 . 1 . . . . 14 LYS HA . 20034 1 93 . 1 1 14 14 LYS HB2 H 1 1.94 0.0 . 2 . . . . 14 LYS HB2 . 20034 1 94 . 1 1 14 14 LYS HB3 H 1 1.94 0.0 . 2 . . . . 14 LYS HB3 . 20034 1 95 . 1 1 14 14 LYS HD2 H 1 1.68 0.0 . 2 . . . . 14 LYS HD2 . 20034 1 96 . 1 1 14 14 LYS HD3 H 1 1.68 0.0 . 2 . . . . 14 LYS HD3 . 20034 1 97 . 1 1 14 14 LYS HE2 H 1 2.93 0.0 . 2 . . . . 14 LYS HE2 . 20034 1 98 . 1 1 14 14 LYS HE3 H 1 2.93 0.0 . 2 . . . . 14 LYS HE3 . 20034 1 99 . 1 1 14 14 LYS HG2 H 1 1.39 0.0 . 2 . . . . 14 LYS HG2 . 20034 1 100 . 1 1 14 14 LYS HG3 H 1 1.39 0.0 . 2 . . . . 14 LYS HG3 . 20034 1 101 . 1 1 15 15 PHE H H 1 8.50 0.0 . 1 . . . . 15 PHE H . 20034 1 102 . 1 1 15 15 PHE HA H 1 4.21 0.0 . 1 . . . . 15 PHE HA . 20034 1 103 . 1 1 15 15 PHE HB2 H 1 3.14 0.0 . 2 . . . . 15 PHE HB2 . 20034 1 104 . 1 1 15 15 PHE HB3 H 1 3.14 0.0 . 2 . . . . 15 PHE HB3 . 20034 1 105 . 1 1 15 15 PHE HD1 H 1 7.14 0.0 . 3 . . . . 15 PHE HD1 . 20034 1 106 . 1 1 15 15 PHE HD2 H 1 7.14 0.0 . 3 . . . . 15 PHE HD2 . 20034 1 107 . 1 1 15 15 PHE HE1 H 1 7.03 0.0 . 3 . . . . 15 PHE HE1 . 20034 1 108 . 1 1 15 15 PHE HE2 H 1 7.03 0.0 . 3 . . . . 15 PHE HE2 . 20034 1 109 . 1 1 16 16 LYS H H 1 7.92 0.0 . 1 . . . . 16 LYS H . 20034 1 110 . 1 1 16 16 LYS HA H 1 4.03 0.0 . 1 . . . . 16 LYS HA . 20034 1 111 . 1 1 16 16 LYS HB2 H 1 2.24 0.0 . 2 . . . . 16 LYS HB2 . 20034 1 112 . 1 1 16 16 LYS HB3 H 1 2.11 0.0 . 2 . . . . 16 LYS HB3 . 20034 1 113 . 1 1 16 16 LYS HD2 H 1 1.60 0.0 . 2 . . . . 16 LYS HD2 . 20034 1 114 . 1 1 16 16 LYS HD3 H 1 1.60 0.0 . 2 . . . . 16 LYS HD3 . 20034 1 115 . 1 1 16 16 LYS HE2 H 1 2.91 0.0 . 2 . . . . 16 LYS HE2 . 20034 1 116 . 1 1 16 16 LYS HE3 H 1 2.91 0.0 . 2 . . . . 16 LYS HE3 . 20034 1 117 . 1 1 16 16 LYS HG2 H 1 1.47 0.0 . 2 . . . . 16 LYS HG2 . 20034 1 118 . 1 1 16 16 LYS HG3 H 1 1.47 0.0 . 2 . . . . 16 LYS HG3 . 20034 1 119 . 1 1 17 17 GLU H H 1 7.82 0.0 . 1 . . . . 17 GLU H . 20034 1 120 . 1 1 17 17 GLU HA H 1 4.01 0.0 . 1 . . . . 17 GLU HA . 20034 1 121 . 1 1 17 17 GLU HB2 H 1 2.16 0.0 . 2 . . . . 17 GLU HB2 . 20034 1 122 . 1 1 17 17 GLU HB3 H 1 2.24 0.0 . 2 . . . . 17 GLU HB3 . 20034 1 123 . 1 1 17 17 GLU HG2 H 1 2.51 0.0 . 2 . . . . 17 GLU HG2 . 20034 1 124 . 1 1 17 17 GLU HG3 H 1 2.68 0.0 . 2 . . . . 17 GLU HG3 . 20034 1 125 . 1 1 18 18 ALA H H 1 7.75 0.0 . 1 . . . . 18 ALA H . 20034 1 126 . 1 1 18 18 ALA HA H 1 4.01 0.0 . 1 . . . . 18 ALA HA . 20034 1 127 . 1 1 18 18 ALA HB1 H 1 0.96 0.0 . 1 . . . . 18 ALA MB . 20034 1 128 . 1 1 18 18 ALA HB2 H 1 0.96 0.0 . 1 . . . . 18 ALA MB . 20034 1 129 . 1 1 18 18 ALA HB3 H 1 0.96 0.0 . 1 . . . . 18 ALA MB . 20034 1 130 . 1 1 19 19 PHE H H 1 7.91 0.0 . 1 . . . . 19 PHE H . 20034 1 131 . 1 1 19 19 PHE HA H 1 4.03 0.0 . 1 . . . . 19 PHE HA . 20034 1 132 . 1 1 19 19 PHE HB2 H 1 3.16 0.0 . 2 . . . . 19 PHE HB2 . 20034 1 133 . 1 1 19 19 PHE HB3 H 1 3.16 0.0 . 2 . . . . 19 PHE HB3 . 20034 1 134 . 1 1 19 19 PHE HD1 H 1 7.02 0.0 . 3 . . . . 19 PHE HD1 . 20034 1 135 . 1 1 19 19 PHE HD2 H 1 7.02 0.0 . 3 . . . . 19 PHE HD2 . 20034 1 136 . 1 1 19 19 PHE HE1 H 1 6.93 0.0 . 3 . . . . 19 PHE HE1 . 20034 1 137 . 1 1 19 19 PHE HE2 H 1 6.93 0.0 . 3 . . . . 19 PHE HE2 . 20034 1 stop_ save_