################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 298 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 298 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 GLY HA2 H 1 4.06 . . 1 . . . . . . . . 298 1 2 . 1 1 1 1 GLY HA3 H 1 4.06 . . 1 . . . . . . . . 298 1 3 . 1 1 2 2 ASN H H 1 8.73 . . 1 . . . . . . . . 298 1 4 . 1 1 2 2 ASN HA H 1 4.88 . . 1 . . . . . . . . 298 1 5 . 1 1 2 2 ASN HB2 H 1 2.85 . . 2 . . . . . . . . 298 1 6 . 1 1 2 2 ASN HB3 H 1 2.76 . . 2 . . . . . . . . 298 1 7 . 1 1 3 3 THR H H 1 8.3 . . 1 . . . . . . . . 298 1 8 . 1 1 3 3 THR HA H 1 4.31 . . 1 . . . . . . . . 298 1 9 . 1 1 3 3 THR HB H 1 4.14 . . 1 . . . . . . . . 298 1 10 . 1 1 3 3 THR HG21 H 1 1.17 . . 1 . . . . . . . . 298 1 11 . 1 1 3 3 THR HG22 H 1 1.17 . . 1 . . . . . . . . 298 1 12 . 1 1 3 3 THR HG23 H 1 1.17 . . 1 . . . . . . . . 298 1 13 . 1 1 4 4 LEU H H 1 8.17 . . 1 . . . . . . . . 298 1 14 . 1 1 4 4 LEU HA H 1 4.53 . . 1 . . . . . . . . 298 1 15 . 1 1 4 4 LEU HB2 H 1 1.63 . . 1 . . . . . . . . 298 1 16 . 1 1 4 4 LEU HB3 H 1 1.63 . . 1 . . . . . . . . 298 1 17 . 1 1 5 5 SER HA H 1 4.7 . . 1 . . . . . . . . 298 1 18 . 1 1 5 5 SER HB2 H 1 3.87 . . 1 . . . . . . . . 298 1 19 . 1 1 5 5 SER HB3 H 1 3.87 . . 1 . . . . . . . . 298 1 20 . 1 1 6 6 GLY HA2 H 1 3.88 . . 2 . . . . . . . . 298 1 21 . 1 1 6 6 GLY HA3 H 1 4.65 . . 2 . . . . . . . . 298 1 22 . 1 1 7 7 THR HA H 1 4.69 . . 1 . . . . . . . . 298 1 23 . 1 1 7 7 THR HB H 1 3.86 . . 1 . . . . . . . . 298 1 24 . 1 1 7 7 THR HG21 H 1 .35 . . 1 . . . . . . . . 298 1 25 . 1 1 7 7 THR HG22 H 1 .35 . . 1 . . . . . . . . 298 1 26 . 1 1 7 7 THR HG23 H 1 .35 . . 1 . . . . . . . . 298 1 27 . 1 1 8 8 LEU H H 1 8.55 . . 1 . . . . . . . . 298 1 28 . 1 1 8 8 LEU HA H 1 4.96 . . 1 . . . . . . . . 298 1 29 . 1 1 8 8 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 298 1 30 . 1 1 8 8 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 298 1 31 . 1 1 9 9 TRP H H 1 9.68 . . 1 . . . . . . . . 298 1 32 . 1 1 9 9 TRP HA H 1 4.59 . . 1 . . . . . . . . 298 1 33 . 1 1 9 9 TRP HB2 H 1 2.94 . . 1 . . . . . . . . 298 1 34 . 1 1 9 9 TRP HB3 H 1 2.94 . . 1 . . . . . . . . 298 1 35 . 1 1 9 9 TRP HD1 H 1 6.6 . . 1 . . . . . . . . 298 1 36 . 1 1 9 9 TRP HE3 H 1 7.26 . . 1 . . . . . . . . 298 1 37 . 1 1 9 9 TRP HZ2 H 1 6.66 . . 1 . . . . . . . . 298 1 38 . 1 1 9 9 TRP HZ3 H 1 7.05 . . 1 . . . . . . . . 298 1 39 . 1 1 9 9 TRP HH2 H 1 7.05 . . 1 . . . . . . . . 298 1 40 . 1 1 10 10 LEU H H 1 8.78 . . 1 . . . . . . . . 298 1 41 . 1 1 10 10 LEU HA H 1 4.59 . . 1 . . . . . . . . 298 1 42 . 1 1 10 10 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 298 1 43 . 1 1 10 10 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 298 1 44 . 1 1 11 11 TYR HA H 1 4.99 . . 1 . . . . . . . . 298 1 45 . 1 1 11 11 TYR HB2 H 1 3.09 . . 1 . . . . . . . . 298 1 46 . 1 1 11 11 TYR HB3 H 1 3.09 . . 1 . . . . . . . . 298 1 47 . 1 1 11 11 TYR HD1 H 1 7.17 . . 1 . . . . . . . . 298 1 48 . 1 1 11 11 TYR HD2 H 1 7.17 . . 1 . . . . . . . . 298 1 49 . 1 1 11 11 TYR HE1 H 1 6.74 . . 1 . . . . . . . . 298 1 50 . 1 1 11 11 TYR HE2 H 1 6.74 . . 1 . . . . . . . . 298 1 51 . 1 1 12 12 PRO HA H 1 4.59 . . 1 . . . . . . . . 298 1 52 . 1 1 12 12 PRO HB2 H 1 2.07 . . 2 . . . . . . . . 298 1 53 . 1 1 12 12 PRO HB3 H 1 2.44 . . 2 . . . . . . . . 298 1 54 . 1 1 13 13 SER H H 1 7.76 . . 1 . . . . . . . . 298 1 55 . 1 1 13 13 SER HA H 1 4.33 . . 1 . . . . . . . . 298 1 56 . 1 1 14 14 GLY H H 1 6.93 . . 1 . . . . . . . . 298 1 57 . 1 1 14 14 GLY HA2 H 1 1.23 . . 2 . . . . . . . . 298 1 58 . 1 1 14 14 GLY HA3 H 1 3.47 . . 2 . . . . . . . . 298 1 59 . 1 1 15 15 CYS H H 1 7.89 . . 1 . . . . . . . . 298 1 60 . 1 1 15 15 CYS HA H 1 4.07 . . 1 . . . . . . . . 298 1 61 . 1 1 15 15 CYS HB2 H 1 2.48 . . 1 . . . . . . . . 298 1 62 . 1 1 15 15 CYS HB3 H 1 2.48 . . 1 . . . . . . . . 298 1 63 . 1 1 16 16 PRO HA H 1 4.08 . . 1 . . . . . . . . 298 1 64 . 1 1 16 16 PRO HB2 H 1 1.45 . . 1 . . . . . . . . 298 1 65 . 1 1 16 16 PRO HB3 H 1 1.45 . . 1 . . . . . . . . 298 1 66 . 1 1 17 17 SER HB2 H 1 3.75 . . 2 . . . . . . . . 298 1 67 . 1 1 17 17 SER HB3 H 1 4.12 . . 2 . . . . . . . . 298 1 68 . 1 1 18 18 GLY H H 1 8.9 . . 1 . . . . . . . . 298 1 69 . 1 1 18 18 GLY HA2 H 1 4.36 . . 1 . . . . . . . . 298 1 70 . 1 1 18 18 GLY HA3 H 1 4.36 . . 1 . . . . . . . . 298 1 71 . 1 1 19 19 TRP HA H 1 4.72 . . 1 . . . . . . . . 298 1 72 . 1 1 19 19 TRP HB2 H 1 3.12 . . 1 . . . . . . . . 298 1 73 . 1 1 19 19 TRP HB3 H 1 3.12 . . 1 . . . . . . . . 298 1 74 . 1 1 19 19 TRP HD1 H 1 6.94 . . 1 . . . . . . . . 298 1 75 . 1 1 19 19 TRP HE1 H 1 10.39 . . 1 . . . . . . . . 298 1 76 . 1 1 19 19 TRP HE3 H 1 7.22 . . 1 . . . . . . . . 298 1 77 . 1 1 19 19 TRP HZ2 H 1 7.8 . . 1 . . . . . . . . 298 1 78 . 1 1 19 19 TRP HZ3 H 1 7.52 . . 1 . . . . . . . . 298 1 79 . 1 1 19 19 TRP HH2 H 1 7.46 . . 1 . . . . . . . . 298 1 80 . 1 1 20 20 HIS H H 1 9.21 . . 1 . . . . . . . . 298 1 81 . 1 1 20 20 HIS HA H 1 5.15 . . 1 . . . . . . . . 298 1 82 . 1 1 20 20 HIS HE1 H 1 8.46 . . 1 . . . . . . . . 298 1 83 . 1 1 21 21 ASN H H 1 9.23 . . 1 . . . . . . . . 298 1 84 . 1 1 21 21 ASN HA H 1 4.86 . . 1 . . . . . . . . 298 1 85 . 1 1 21 21 ASN HB2 H 1 3.12 . . 1 . . . . . . . . 298 1 86 . 1 1 21 21 ASN HB3 H 1 3.12 . . 1 . . . . . . . . 298 1 87 . 1 1 22 22 CYS H H 1 9.64 . . 1 . . . . . . . . 298 1 88 . 1 1 22 22 CYS HA H 1 5.49 . . 1 . . . . . . . . 298 1 89 . 1 1 23 23 LYS HA H 1 4.83 . . 1 . . . . . . . . 298 1 90 . 1 1 23 23 LYS HB2 H 1 1.63 . . 2 . . . . . . . . 298 1 91 . 1 1 23 23 LYS HB3 H 1 2.03 . . 2 . . . . . . . . 298 1 92 . 1 1 24 24 ALA H H 1 9.83 . . 1 . . . . . . . . 298 1 93 . 1 1 24 24 ALA HA H 1 4.08 . . 1 . . . . . . . . 298 1 94 . 1 1 24 24 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 298 1 95 . 1 1 24 24 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 298 1 96 . 1 1 24 24 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 298 1 97 . 1 1 25 25 HIS HA H 1 4.85 . . 1 . . . . . . . . 298 1 98 . 1 1 25 25 HIS HB2 H 1 3.04 . . 1 . . . . . . . . 298 1 99 . 1 1 25 25 HIS HB3 H 1 3.04 . . 1 . . . . . . . . 298 1 100 . 1 1 25 25 HIS HD2 H 1 7.32 . . 1 . . . . . . . . 298 1 101 . 1 1 25 25 HIS HE1 H 1 8.63 . . 1 . . . . . . . . 298 1 102 . 1 1 26 26 GLY HA2 H 1 3.44 . . 2 . . . . . . . . 298 1 103 . 1 1 26 26 GLY HA3 H 1 4.15 . . 2 . . . . . . . . 298 1 104 . 1 1 28 28 THR H H 1 8.23 . . 1 . . . . . . . . 298 1 105 . 1 1 28 28 THR HA H 1 3.84 . . 1 . . . . . . . . 298 1 106 . 1 1 28 28 THR HG21 H 1 1.21 . . 1 . . . . . . . . 298 1 107 . 1 1 28 28 THR HG22 H 1 1.21 . . 1 . . . . . . . . 298 1 108 . 1 1 28 28 THR HG23 H 1 1.21 . . 1 . . . . . . . . 298 1 109 . 1 1 29 29 ILE H H 1 7.27 . . 1 . . . . . . . . 298 1 110 . 1 1 29 29 ILE HA H 1 4.07 . . 1 . . . . . . . . 298 1 111 . 1 1 30 30 GLY HA2 H 1 3.53 . . 2 . . . . . . . . 298 1 112 . 1 1 30 30 GLY HA3 H 1 3.85 . . 2 . . . . . . . . 298 1 113 . 1 1 31 31 TRP HA H 1 4.79 . . 1 . . . . . . . . 298 1 114 . 1 1 31 31 TRP HB2 H 1 2.79 . . 1 . . . . . . . . 298 1 115 . 1 1 31 31 TRP HB3 H 1 2.79 . . 1 . . . . . . . . 298 1 116 . 1 1 31 31 TRP HD1 H 1 7.18 . . 1 . . . . . . . . 298 1 117 . 1 1 31 31 TRP HE1 H 1 9.23 . . 1 . . . . . . . . 298 1 118 . 1 1 31 31 TRP HE3 H 1 7.8 . . 1 . . . . . . . . 298 1 119 . 1 1 31 31 TRP HZ3 H 1 7.14 . . 1 . . . . . . . . 298 1 120 . 1 1 32 32 CYS H H 1 10.71 . . 1 . . . . . . . . 298 1 121 . 1 1 32 32 CYS HA H 1 5.25 . . 1 . . . . . . . . 298 1 122 . 1 1 32 32 CYS HB2 H 1 3.13 . . 1 . . . . . . . . 298 1 123 . 1 1 32 32 CYS HB3 H 1 3.13 . . 1 . . . . . . . . 298 1 124 . 1 1 33 33 CYS H H 1 8.93 . . 1 . . . . . . . . 298 1 125 . 1 1 33 33 CYS HA H 1 5.92 . . 1 . . . . . . . . 298 1 126 . 1 1 34 34 LYS H H 1 9.47 . . 1 . . . . . . . . 298 1 127 . 1 1 34 34 LYS HA H 1 5.18 . . 1 . . . . . . . . 298 1 128 . 1 1 35 35 GLN H H 1 8.17 . . 1 . . . . . . . . 298 1 129 . 1 1 35 35 GLN HA H 1 4.02 . . 1 . . . . . . . . 298 1 stop_ save_