################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6698 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 . 1 $sample_1 isotropic 6698 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 2 2 LYS H H 1 8.61 0.02 . 1 . . . . 2 LYS H . 6698 1 2 . 1 1 2 2 LYS HA H 1 4.32 0.02 . 1 . . . . 2 LYS HA . 6698 1 3 . 1 1 2 2 LYS HB2 H 1 1.75 0.02 . 1 . . . . 2 LYS HB2 . 6698 1 4 . 1 1 2 2 LYS HB3 H 1 1.75 0.02 . 1 . . . . 2 LYS HB3 . 6698 1 5 . 1 1 2 2 LYS HG2 H 1 1.37 0.02 . 1 . . . . 2 LYS HG2 . 6698 1 6 . 1 1 2 2 LYS HG3 H 1 1.37 0.02 . 1 . . . . 2 LYS HG3 . 6698 1 7 . 1 1 3 3 ASN H H 1 8.62 0.02 . 1 . . . . 3 ASN H . 6698 1 8 . 1 1 3 3 ASN HA H 1 5.65 0.02 . 1 . . . . 3 ASN HA . 6698 1 9 . 1 1 3 3 ASN HB2 H 1 2.71 0.02 . 2 . . . . 3 ASN HB2 . 6698 1 10 . 1 1 3 3 ASN HB3 H 1 2.80 0.02 . 2 . . . . 3 ASN HB3 . 6698 1 11 . 1 1 3 3 ASN HD21 H 1 7.52 0.02 . 1 . . . . 3 ASN HD21 . 6698 1 12 . 1 1 3 3 ASN HD22 H 1 7.05 0.02 . 1 . . . . 3 ASN HD22 . 6698 1 13 . 1 1 4 4 GLU H H 1 8.47 0.02 . 1 . . . . 4 GLU H . 6698 1 14 . 1 1 4 4 GLU HA H 1 4.31 0.02 . 1 . . . . 4 GLU HA . 6698 1 15 . 1 1 4 4 GLU HB2 H 1 1.89 0.02 . 1 . . . . 4 GLU HB2 . 6698 1 16 . 1 1 4 4 GLU HB3 H 1 1.89 0.02 . 1 . . . . 4 GLU HB3 . 6698 1 17 . 1 1 4 4 GLU HG2 H 1 2.25 0.02 . 1 . . . . 4 GLU HG2 . 6698 1 18 . 1 1 4 4 GLU HG3 H 1 2.25 0.02 . 1 . . . . 4 GLU HG3 . 6698 1 19 . 1 1 5 5 SER H H 1 8.41 0.02 . 1 . . . . 5 SER H . 6698 1 20 . 1 1 5 5 SER HA H 1 4.39 0.02 . 1 . . . . 5 SER HA . 6698 1 21 . 1 1 5 5 SER HB2 H 1 3.85 0.02 . 1 . . . . 5 SER HB2 . 6698 1 22 . 1 1 5 5 SER HB3 H 1 3.85 0.02 . 1 . . . . 5 SER HB3 . 6698 1 23 . 1 1 6 6 LYS H H 1 8.10 0.02 . 1 . . . . 6 LYS H . 6698 1 24 . 1 1 6 6 LYS HA H 1 4.17 0.02 . 1 . . . . 6 LYS HA . 6698 1 25 . 1 1 6 6 LYS HB2 H 1 1.36 0.02 . 1 . . . . 6 LYS HB2 . 6698 1 26 . 1 1 6 6 LYS HB3 H 1 1.36 0.02 . 1 . . . . 6 LYS HB3 . 6698 1 27 . 1 1 6 6 LYS HG2 H 1 1.17 0.02 . 1 . . . . 6 LYS HG2 . 6698 1 28 . 1 1 6 6 LYS HG3 H 1 1.17 0.02 . 1 . . . . 6 LYS HG3 . 6698 1 29 . 1 1 7 7 TYR H H 1 8.04 0.02 . 1 . . . . 7 TYR H . 6698 1 30 . 1 1 7 7 TYR HA H 1 4.59 0.02 . 1 . . . . 7 TYR HA . 6698 1 31 . 1 1 7 7 TYR HB2 H 1 2.85 0.02 . 1 . . . . 7 TYR HB2 . 6698 1 32 . 1 1 7 7 TYR HB3 H 1 3.07 0.02 . 1 . . . . 7 TYR HB3 . 6698 1 33 . 1 1 7 7 TYR HD1 H 1 7.08 0.02 . 1 . . . . 7 TYR HD1 . 6698 1 34 . 1 1 8 8 SER H H 1 8.08 0.02 . 1 . . . . 8 SER H . 6698 1 35 . 1 1 8 8 SER HA H 1 4.37 0.02 . 1 . . . . 8 SER HA . 6698 1 36 . 1 1 8 8 SER HB2 H 1 3.85 0.02 . 1 . . . . 8 SER HB2 . 6698 1 37 . 1 1 8 8 SER HB3 H 1 3.85 0.02 . 1 . . . . 8 SER HB3 . 6698 1 38 . 1 1 9 9 ASN H H 1 8.40 0.02 . 1 . . . . 9 ASN H . 6698 1 39 . 1 1 9 9 ASN HA H 1 4.70 0.02 . 1 . . . . 9 ASN HA . 6698 1 40 . 1 1 9 9 ASN HB2 H 1 2.76 0.02 . 1 . . . . 9 ASN HB2 . 6698 1 41 . 1 1 9 9 ASN HB3 H 1 2.76 0.02 . 1 . . . . 9 ASN HB3 . 6698 1 42 . 1 1 10 10 THR H H 1 7.98 0.02 . 1 . . . . 10 THR H . 6698 1 43 . 1 1 10 10 THR HA H 1 4.19 0.02 . 1 . . . . 10 THR HA . 6698 1 44 . 1 1 10 10 THR HB H 1 4.09 0.02 . 1 . . . . 10 THR HB . 6698 1 45 . 1 1 10 10 THR HG21 H 1 1.08 0.02 . 1 . . . . 10 THR HG2 . 6698 1 46 . 1 1 10 10 THR HG22 H 1 1.08 0.02 . 1 . . . . 10 THR HG2 . 6698 1 47 . 1 1 10 10 THR HG23 H 1 1.08 0.02 . 1 . . . . 10 THR HG2 . 6698 1 48 . 1 1 11 11 PHE H H 1 8.11 0.02 . 1 . . . . 11 PHE H . 6698 1 49 . 1 1 11 11 PHE HA H 1 4.56 0.02 . 1 . . . . 11 PHE HA . 6698 1 50 . 1 1 11 11 PHE HB2 H 1 3.01 0.02 . 1 . . . . 11 PHE HB2 . 6698 1 51 . 1 1 11 11 PHE HB3 H 1 3.09 0.02 . 1 . . . . 11 PHE HB3 . 6698 1 52 . 1 1 11 11 PHE HD1 H 1 7.21 0.02 . 1 . . . . 11 PHE HD1 . 6698 1 53 . 1 1 11 11 PHE HE1 H 1 7.32 0.02 . 1 . . . . 11 PHE HE1 . 6698 1 54 . 1 1 11 11 PHE HZ H 1 7.29 0.02 . 1 . . . . 11 PHE HZ . 6698 1 55 . 1 1 12 12 ILE H H 1 7.91 0.02 . 1 . . . . 12 ILE H . 6698 1 56 . 1 1 12 12 ILE HA H 1 4.01 0.02 . 1 . . . . 12 ILE HA . 6698 1 57 . 1 1 12 12 ILE HB H 1 1.74 0.02 . 1 . . . . 12 ILE HB . 6698 1 58 . 1 1 12 12 ILE HG12 H 1 1.11 0.02 . 1 . . . . 12 ILE HG12 . 6698 1 59 . 1 1 12 12 ILE HG13 H 1 1.40 0.02 . 1 . . . . 12 ILE HG13 . 6698 1 60 . 1 1 12 12 ILE HG21 H 1 0.82 0.02 . 1 . . . . 12 ILE HG2 . 6698 1 61 . 1 1 12 12 ILE HG22 H 1 0.82 0.02 . 1 . . . . 12 ILE HG2 . 6698 1 62 . 1 1 12 12 ILE HG23 H 1 0.82 0.02 . 1 . . . . 12 ILE HG2 . 6698 1 63 . 1 1 12 12 ILE HD11 H 1 0.78 0.02 . 1 . . . . 12 ILE HD1 . 6698 1 64 . 1 1 12 12 ILE HD12 H 1 0.78 0.02 . 1 . . . . 12 ILE HD1 . 6698 1 65 . 1 1 12 12 ILE HD13 H 1 0.78 0.02 . 1 . . . . 12 ILE HD1 . 6698 1 66 . 1 1 13 13 ASN H H 1 8.30 0.02 . 1 . . . . 13 ASN H . 6698 1 67 . 1 1 13 13 ASN HA H 1 4.61 0.02 . 1 . . . . 13 ASN HA . 6698 1 68 . 1 1 13 13 ASN HB2 H 1 2.69 0.02 . 1 . . . . 13 ASN HB2 . 6698 1 69 . 1 1 13 13 ASN HB3 H 1 2.81 0.02 . 1 . . . . 13 ASN HB3 . 6698 1 70 . 1 1 13 13 ASN HD21 H 1 6.92 0.02 . 1 . . . . 13 ASN HD21 . 6698 1 71 . 1 1 13 13 ASN HD22 H 1 7.59 0.02 . 1 . . . . 13 ASN HD22 . 6698 1 72 . 1 1 14 14 ASN H H 1 8.28 0.02 . 1 . . . . 14 ASN H . 6698 1 73 . 1 1 14 14 ASN HA H 1 4.64 0.02 . 1 . . . . 14 ASN HA . 6698 1 74 . 1 1 14 14 ASN HB2 H 1 2.82 0.02 . 1 . . . . 14 ASN HB2 . 6698 1 75 . 1 1 14 14 ASN HB3 H 1 2.82 0.02 . 1 . . . . 14 ASN HB3 . 6698 1 76 . 1 1 14 14 ASN HD21 H 1 7.05 0.02 . 1 . . . . 14 ASN HD21 . 6698 1 77 . 1 1 14 14 ASN HD22 H 1 7.52 0.02 . 1 . . . . 14 ASN HD22 . 6698 1 78 . 1 1 15 15 ALA H H 1 8.14 0.02 . 1 . . . . 15 ALA H . 6698 1 79 . 1 1 15 15 ALA HA H 1 4.14 0.02 . 1 . . . . 15 ALA HA . 6698 1 80 . 1 1 15 15 ALA HB1 H 1 1.26 0.02 . 1 . . . . 15 ALA HB . 6698 1 81 . 1 1 15 15 ALA HB2 H 1 1.26 0.02 . 1 . . . . 15 ALA HB . 6698 1 82 . 1 1 15 15 ALA HB3 H 1 1.26 0.02 . 1 . . . . 15 ALA HB . 6698 1 83 . 1 1 16 16 TYR H H 1 8.01 0.02 . 1 . . . . 16 TYR H . 6698 1 84 . 1 1 16 16 TYR HA H 1 4.40 0.02 . 1 . . . . 16 TYR HA . 6698 1 85 . 1 1 16 16 TYR HB2 H 1 2.95 0.02 . 1 . . . . 16 TYR HB2 . 6698 1 86 . 1 1 16 16 TYR HB3 H 1 3.00 0.02 . 1 . . . . 16 TYR HB3 . 6698 1 87 . 1 1 16 16 TYR HD1 H 1 7.11 0.02 . 1 . . . . 16 TYR HD1 . 6698 1 88 . 1 1 17 17 ASN H H 1 8.14 0.02 . 1 . . . . 17 ASN H . 6698 1 89 . 1 1 17 17 ASN HA H 1 4.53 0.02 . 1 . . . . 17 ASN HA . 6698 1 90 . 1 1 17 17 ASN HB2 H 1 2.79 0.02 . 1 . . . . 17 ASN HB2 . 6698 1 91 . 1 1 17 17 ASN HB3 H 1 2.79 0.02 . 1 . . . . 17 ASN HB3 . 6698 1 92 . 1 1 17 17 ASN HD21 H 1 6.94 0.02 . 1 . . . . 17 ASN HD21 . 6698 1 93 . 1 1 17 17 ASN HD22 H 1 7.62 0.02 . 1 . . . . 17 ASN HD22 . 6698 1 94 . 1 1 18 18 MET H H 1 8.16 0.02 . 1 . . . . 18 MET H . 6698 1 95 . 1 1 18 18 MET HA H 1 4.47 0.02 . 1 . . . . 18 MET HA . 6698 1 96 . 1 1 18 18 MET HB2 H 1 2.08 0.02 . 1 . . . . 18 MET HB2 . 6698 1 97 . 1 1 18 18 MET HB3 H 1 2.08 0.02 . 1 . . . . 18 MET HB3 . 6698 1 98 . 1 1 18 18 MET HG2 H 1 2.56 0.02 . 1 . . . . 18 MET HG2 . 6698 1 99 . 1 1 18 18 MET HG3 H 1 2.65 0.02 . 1 . . . . 18 MET HG3 . 6698 1 100 . 1 1 18 18 MET HE1 H 1 2.08 0.02 . 1 . . . . 18 MET HE . 6698 1 101 . 1 1 18 18 MET HE2 H 1 2.08 0.02 . 1 . . . . 18 MET HE . 6698 1 102 . 1 1 18 18 MET HE3 H 1 2.08 0.02 . 1 . . . . 18 MET HE . 6698 1 103 . 1 1 19 19 SER H H 1 8.00 0.02 . 1 . . . . 19 SER H . 6698 1 104 . 1 1 19 19 SER HA H 1 4.35 0.02 . 1 . . . . 19 SER HA . 6698 1 105 . 1 1 19 19 SER HB2 H 1 3.85 0.02 . 1 . . . . 19 SER HB2 . 6698 1 106 . 1 1 19 19 SER HB3 H 1 3.85 0.02 . 1 . . . . 19 SER HB3 . 6698 1 107 . 1 1 20 20 ILE H H 1 7.78 0.02 . 1 . . . . 20 ILE H . 6698 1 108 . 1 1 20 20 ILE HA H 1 4.09 0.02 . 1 . . . . 20 ILE HA . 6698 1 109 . 1 1 20 20 ILE HB H 1 1.83 0.02 . 1 . . . . 20 ILE HB . 6698 1 110 . 1 1 20 20 ILE HG12 H 1 1.12 0.02 . 1 . . . . 20 ILE HG12 . 6698 1 111 . 1 1 20 20 ILE HG13 H 1 1.37 0.02 . 1 . . . . 20 ILE HG13 . 6698 1 112 . 1 1 20 20 ILE HG21 H 1 0.82 0.02 . 1 . . . . 20 ILE HG2 . 6698 1 113 . 1 1 20 20 ILE HG22 H 1 0.82 0.02 . 1 . . . . 20 ILE HG2 . 6698 1 114 . 1 1 20 20 ILE HG23 H 1 0.82 0.02 . 1 . . . . 20 ILE HG2 . 6698 1 115 . 1 1 21 21 ARG H H 1 8.30 0.02 . 1 . . . . 21 ARG H . 6698 1 116 . 1 1 21 21 ARG HA H 1 4.33 0.02 . 1 . . . . 21 ARG HA . 6698 1 117 . 1 1 21 21 ARG HB2 H 1 1.80 0.02 . 1 . . . . 21 ARG HB2 . 6698 1 118 . 1 1 21 21 ARG HB3 H 1 1.87 0.02 . 1 . . . . 21 ARG HB3 . 6698 1 119 . 1 1 21 21 ARG HG2 H 1 1.64 0.02 . 1 . . . . 21 ARG HG2 . 6698 1 120 . 1 1 21 21 ARG HG3 H 1 1.64 0.02 . 1 . . . . 21 ARG HG3 . 6698 1 121 . 1 1 21 21 ARG HD2 H 1 3.19 0.02 . 1 . . . . 21 ARG HD2 . 6698 1 122 . 1 1 21 21 ARG HD3 H 1 3.19 0.02 . 1 . . . . 21 ARG HD3 . 6698 1 123 . 1 1 22 22 ARG H H 1 8.30 0.02 . 1 . . . . 22 ARG H . 6698 1 124 . 1 1 22 22 ARG HA H 1 4.33 0.02 . 1 . . . . 22 ARG HA . 6698 1 125 . 1 1 22 22 ARG HB2 H 1 1.80 0.02 . 1 . . . . 22 ARG HB2 . 6698 1 126 . 1 1 22 22 ARG HB3 H 1 1.87 0.02 . 1 . . . . 22 ARG HB3 . 6698 1 127 . 1 1 22 22 ARG HG2 H 1 1.64 0.02 . 1 . . . . 22 ARG HG2 . 6698 1 128 . 1 1 22 22 ARG HG3 H 1 1.64 0.02 . 1 . . . . 22 ARG HG3 . 6698 1 129 . 1 1 22 22 ARG HD2 H 1 3.19 0.02 . 1 . . . . 22 ARG HD2 . 6698 1 130 . 1 1 22 22 ARG HD3 H 1 3.19 0.02 . 1 . . . . 22 ARG HD3 . 6698 1 131 . 1 1 23 23 SER H H 1 8.20 0.02 . 1 . . . . 23 SER H . 6698 1 132 . 1 1 23 23 SER HA H 1 4.42 0.02 . 1 . . . . 23 SER HA . 6698 1 133 . 1 1 23 23 SER HB2 H 1 3.90 0.02 . 1 . . . . 23 SER HB2 . 6698 1 134 . 1 1 23 23 SER HB3 H 1 3.90 0.02 . 1 . . . . 23 SER HB3 . 6698 1 135 . 1 1 24 24 MET H H 1 8.39 0.02 . 1 . . . . 24 MET H . 6698 1 136 . 1 1 24 24 MET HA H 1 4.51 0.02 . 1 . . . . 24 MET HA . 6698 1 137 . 1 1 24 24 MET HB2 H 1 2.02 0.02 . 1 . . . . 24 MET HB2 . 6698 1 138 . 1 1 24 24 MET HB3 H 1 2.13 0.02 . 1 . . . . 24 MET HB3 . 6698 1 139 . 1 1 24 24 MET HG2 H 1 2.56 0.02 . 1 . . . . 24 MET HG2 . 6698 1 140 . 1 1 24 24 MET HG3 H 1 2.63 0.02 . 1 . . . . 24 MET HG3 . 6698 1 141 . 1 1 25 25 ALA H H 1 8.20 0.02 . 1 . . . . 25 ALA H . 6698 1 142 . 1 1 25 25 ALA HA H 1 4.37 0.02 . 1 . . . . 25 ALA HA . 6698 1 143 . 1 1 25 25 ALA HB1 H 1 1.34 0.02 . 1 . . . . 25 ALA HB . 6698 1 144 . 1 1 25 25 ALA HB2 H 1 1.34 0.02 . 1 . . . . 25 ALA HB . 6698 1 145 . 1 1 25 25 ALA HB3 H 1 1.34 0.02 . 1 . . . . 25 ALA HB . 6698 1 stop_ save_