################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1 _Assigned_chem_shift_list.Entry_ID 4699 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 4699 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 3.84 0.01 . 1 . . . . . . . . 4699 1 2 . 1 1 1 1 GLY HA3 H 1 3.84 0.01 . 1 . . . . . . . . 4699 1 3 . 1 1 2 2 ALA H H 1 8.43 0.01 . 1 . . . . . . . . 4699 1 4 . 1 1 2 2 ALA HA H 1 4.24 0.01 . 1 . . . . . . . . 4699 1 5 . 1 1 2 2 ALA HB1 H 1 1.21 0.01 . 1 . . . . . . . . 4699 1 6 . 1 1 2 2 ALA HB2 H 1 1.21 0.01 . 1 . . . . . . . . 4699 1 7 . 1 1 2 2 ALA HB3 H 1 1.21 0.01 . 1 . . . . . . . . 4699 1 8 . 1 1 3 3 HIS H H 1 8.34 0.01 . 1 . . . . . . . . 4699 1 9 . 1 1 3 3 HIS HA H 1 4.78 0.01 . 1 . . . . . . . . 4699 1 10 . 1 1 3 3 HIS HB2 H 1 3.25 0.01 . 1 . . . . . . . . 4699 1 11 . 1 1 3 3 HIS HB3 H 1 3.16 0.01 . 1 . . . . . . . . 4699 1 12 . 1 1 3 3 HIS HE2 H 1 7.22 0.01 . 1 . . . . . . . . 4699 1 13 . 1 1 4 4 TRP H H 1 7.97 0.01 . 1 . . . . . . . . 4699 1 14 . 1 1 4 4 TRP HA H 1 4.64 0.01 . 1 . . . . . . . . 4699 1 15 . 1 1 4 4 TRP HB2 H 1 3.37 0.01 . 1 . . . . . . . . 4699 1 16 . 1 1 4 4 TRP HB3 H 1 3.29 0.01 . 1 . . . . . . . . 4699 1 17 . 1 1 4 4 TRP HD1 H 1 7.27 0.01 . 1 . . . . . . . . 4699 1 18 . 1 1 4 4 TRP HE1 H 1 9.92 0.01 . 1 . . . . . . . . 4699 1 19 . 1 1 4 4 TRP HE3 H 1 7.60 0.01 . 1 . . . . . . . . 4699 1 20 . 1 1 4 4 TRP HZ2 H 1 7.48 0.01 . 1 . . . . . . . . 4699 1 21 . 1 1 4 4 TRP HZ3 H 1 7.14 0.01 . 1 . . . . . . . . 4699 1 22 . 1 1 4 4 TRP HH2 H 1 7.22 0.01 . 1 . . . . . . . . 4699 1 23 . 1 1 5 5 GLY H H 1 8.20 0.01 . 1 . . . . . . . . 4699 1 24 . 1 1 5 5 GLY HA2 H 1 3.94 0.01 . 1 . . . . . . . . 4699 1 25 . 1 1 5 5 GLY HA3 H 1 3.88 0.01 . 1 . . . . . . . . 4699 1 26 . 1 1 6 6 VAL H H 1 7.71 0.01 . 1 . . . . . . . . 4699 1 27 . 1 1 6 6 VAL HA H 1 3.96 0.01 . 1 . . . . . . . . 4699 1 28 . 1 1 6 6 VAL HB H 1 2.13 0.01 . 1 . . . . . . . . 4699 1 29 . 1 1 6 6 VAL HG11 H 1 1.05 0.01 . 1 . . . . . . . . 4699 1 30 . 1 1 6 6 VAL HG12 H 1 1.05 0.01 . 1 . . . . . . . . 4699 1 31 . 1 1 6 6 VAL HG13 H 1 1.05 0.01 . 1 . . . . . . . . 4699 1 32 . 1 1 6 6 VAL HG21 H 1 1.01 0.01 . 1 . . . . . . . . 4699 1 33 . 1 1 6 6 VAL HG22 H 1 1.01 0.01 . 1 . . . . . . . . 4699 1 34 . 1 1 6 6 VAL HG23 H 1 1.01 0.01 . 1 . . . . . . . . 4699 1 35 . 1 1 7 7 LEU H H 1 7.69 0.01 . 1 . . . . . . . . 4699 1 36 . 1 1 7 7 LEU HA H 1 4.24 0.01 . 1 . . . . . . . . 4699 1 37 . 1 1 7 7 LEU HB2 H 1 1.79 0.01 . 1 . . . . . . . . 4699 1 38 . 1 1 7 7 LEU HB3 H 1 1.70 0.01 . 1 . . . . . . . . 4699 1 39 . 1 1 7 7 LEU HG H 1 1.77 0.01 . 1 . . . . . . . . 4699 1 40 . 1 1 7 7 LEU HD11 H 1 0.97 0.01 . 1 . . . . . . . . 4699 1 41 . 1 1 7 7 LEU HD12 H 1 0.97 0.01 . 1 . . . . . . . . 4699 1 42 . 1 1 7 7 LEU HD13 H 1 0.97 0.01 . 1 . . . . . . . . 4699 1 43 . 1 1 7 7 LEU HD21 H 1 0.94 0.01 . 1 . . . . . . . . 4699 1 44 . 1 1 7 7 LEU HD22 H 1 0.94 0.01 . 1 . . . . . . . . 4699 1 45 . 1 1 7 7 LEU HD23 H 1 0.94 0.01 . 1 . . . . . . . . 4699 1 46 . 1 1 8 8 ALA H H 1 7.88 0.01 . 1 . . . . . . . . 4699 1 47 . 1 1 8 8 ALA HA H 1 4.12 0.01 . 1 . . . . . . . . 4699 1 48 . 1 1 8 8 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 4699 1 49 . 1 1 8 8 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 4699 1 50 . 1 1 8 8 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 4699 1 51 . 1 1 9 9 GLY H H 1 7.94 0.01 . 1 . . . . . . . . 4699 1 52 . 1 1 9 9 GLY HA2 H 1 3.94 0.01 . 1 . . . . . . . . 4699 1 53 . 1 1 9 9 GLY HA3 H 1 3.94 0.01 . 1 . . . . . . . . 4699 1 54 . 1 1 10 10 ILE H H 1 8.01 0.01 . 1 . . . . . . . . 4699 1 55 . 1 1 10 10 ILE HA H 1 3.97 0.01 . 1 . . . . . . . . 4699 1 56 . 1 1 10 10 ILE HB H 1 2.04 0.01 . 1 . . . . . . . . 4699 1 57 . 1 1 10 10 ILE HG12 H 1 1.80 0.01 . 1 . . . . . . . . 4699 1 58 . 1 1 10 10 ILE HG13 H 1 1.26 0.01 . 1 . . . . . . . . 4699 1 59 . 1 1 10 10 ILE HG21 H 1 1.00 0.01 . 1 . . . . . . . . 4699 1 60 . 1 1 10 10 ILE HG22 H 1 1.00 0.01 . 1 . . . . . . . . 4699 1 61 . 1 1 10 10 ILE HG23 H 1 1.00 0.01 . 1 . . . . . . . . 4699 1 62 . 1 1 10 10 ILE HD11 H 1 0.93 0.01 . 1 . . . . . . . . 4699 1 63 . 1 1 10 10 ILE HD12 H 1 0.93 0.01 . 1 . . . . . . . . 4699 1 64 . 1 1 10 10 ILE HD13 H 1 0.93 0.01 . 1 . . . . . . . . 4699 1 65 . 1 1 11 11 ALA H H 1 8.37 0.01 . 1 . . . . . . . . 4699 1 66 . 1 1 11 11 ALA HA H 1 4.10 0.01 . 1 . . . . . . . . 4699 1 67 . 1 1 11 11 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 4699 1 68 . 1 1 11 11 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4699 1 69 . 1 1 11 11 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4699 1 70 . 1 1 12 12 TYR H H 1 8.12 0.01 . 1 . . . . . . . . 4699 1 71 . 1 1 12 12 TYR HA H 1 4.21 0.01 . 1 . . . . . . . . 4699 1 72 . 1 1 12 12 TYR HB2 H 1 3.10 0.01 . 1 . . . . . . . . 4699 1 73 . 1 1 12 12 TYR HB3 H 1 3.00 0.01 . 1 . . . . . . . . 4699 1 74 . 1 1 12 12 TYR HD1 H 1 6.73 0.01 . 1 . . . . . . . . 4699 1 75 . 1 1 12 12 TYR HD2 H 1 6.73 0.01 . 1 . . . . . . . . 4699 1 76 . 1 1 12 12 TYR HE1 H 1 6.66 0.01 . 1 . . . . . . . . 4699 1 77 . 1 1 12 12 TYR HE2 H 1 6.66 0.01 . 1 . . . . . . . . 4699 1 78 . 1 1 13 13 PHE H H 1 8.47 0.01 . 1 . . . . . . . . 4699 1 79 . 1 1 13 13 PHE HA H 1 4.24 0.01 . 1 . . . . . . . . 4699 1 80 . 1 1 13 13 PHE HB2 H 1 3.23 0.01 . 1 . . . . . . . . 4699 1 81 . 1 1 13 13 PHE HB3 H 1 3.16 0.01 . 1 . . . . . . . . 4699 1 82 . 1 1 13 13 PHE HD1 H 1 7.35 0.01 . 1 . . . . . . . . 4699 1 83 . 1 1 13 13 PHE HD2 H 1 7.35 0.01 . 1 . . . . . . . . 4699 1 84 . 1 1 13 13 PHE HE1 H 1 7.38 0.01 . 1 . . . . . . . . 4699 1 85 . 1 1 13 13 PHE HE2 H 1 7.38 0.01 . 1 . . . . . . . . 4699 1 86 . 1 1 14 14 SER H H 1 8.40 0.01 . 1 . . . . . . . . 4699 1 87 . 1 1 14 14 SER HA H 1 4.24 0.01 . 1 . . . . . . . . 4699 1 88 . 1 1 14 14 SER HB2 H 1 4.10 0.01 . 1 . . . . . . . . 4699 1 89 . 1 1 14 14 SER HB3 H 1 3.97 0.01 . 1 . . . . . . . . 4699 1 90 . 1 1 15 15 MET H H 1 7.85 0.01 . 1 . . . . . . . . 4699 1 91 . 1 1 15 15 MET HA H 1 4.33 0.01 . 1 . . . . . . . . 4699 1 92 . 1 1 15 15 MET HB2 H 1 2.16 0.01 . 1 . . . . . . . . 4699 1 93 . 1 1 15 15 MET HB3 H 1 2.09 0.01 . 1 . . . . . . . . 4699 1 94 . 1 1 15 15 MET HG2 H 1 2.64 0.01 . 1 . . . . . . . . 4699 1 95 . 1 1 15 15 MET HG3 H 1 2.48 0.01 . 1 . . . . . . . . 4699 1 96 . 1 1 15 15 MET HE1 H 1 2.06 0.01 . 1 . . . . . . . . 4699 1 97 . 1 1 15 15 MET HE2 H 1 2.06 0.01 . 1 . . . . . . . . 4699 1 98 . 1 1 15 15 MET HE3 H 1 2.06 0.01 . 1 . . . . . . . . 4699 1 99 . 1 1 16 16 VAL H H 1 7.98 0.01 . 1 . . . . . . . . 4699 1 100 . 1 1 16 16 VAL HA H 1 3.73 0.01 . 1 . . . . . . . . 4699 1 101 . 1 1 16 16 VAL HB H 1 1.96 0.01 . 1 . . . . . . . . 4699 1 102 . 1 1 16 16 VAL HG11 H 1 0.87 0.01 . 1 . . . . . . . . 4699 1 103 . 1 1 16 16 VAL HG12 H 1 0.87 0.01 . 1 . . . . . . . . 4699 1 104 . 1 1 16 16 VAL HG13 H 1 0.87 0.01 . 1 . . . . . . . . 4699 1 105 . 1 1 16 16 VAL HG21 H 1 0.74 0.01 . 1 . . . . . . . . 4699 1 106 . 1 1 16 16 VAL HG22 H 1 0.74 0.01 . 1 . . . . . . . . 4699 1 107 . 1 1 16 16 VAL HG23 H 1 0.74 0.01 . 1 . . . . . . . . 4699 1 108 . 1 1 17 17 GLY H H 1 8.07 0.01 . 1 . . . . . . . . 4699 1 109 . 1 1 17 17 GLY HA2 H 1 3.82 0.01 . 1 . . . . . . . . 4699 1 110 . 1 1 17 17 GLY HA3 H 1 3.78 0.01 . 1 . . . . . . . . 4699 1 111 . 1 1 18 18 ASN H H 1 7.85 0.01 . 1 . . . . . . . . 4699 1 112 . 1 1 18 18 ASN HA H 1 4.64 0.01 . 1 . . . . . . . . 4699 1 113 . 1 1 18 18 ASN HB2 H 1 2.78 0.01 . 1 . . . . . . . . 4699 1 114 . 1 1 18 18 ASN HB3 H 1 2.78 0.01 . 1 . . . . . . . . 4699 1 115 . 1 1 18 18 ASN HD21 H 1 7.37 0.01 . 1 . . . . . . . . 4699 1 116 . 1 1 18 18 ASN HD22 H 1 6.75 0.01 . 1 . . . . . . . . 4699 1 117 . 1 1 19 19 TRP H H 1 8.02 0.01 . 1 . . . . . . . . 4699 1 118 . 1 1 19 19 TRP HA H 1 4.56 0.01 . 1 . . . . . . . . 4699 1 119 . 1 1 19 19 TRP HB2 H 1 3.42 0.01 . 1 . . . . . . . . 4699 1 120 . 1 1 19 19 TRP HB3 H 1 3.42 0.01 . 1 . . . . . . . . 4699 1 121 . 1 1 19 19 TRP HD1 H 1 7.24 0.01 . 1 . . . . . . . . 4699 1 122 . 1 1 19 19 TRP HE1 H 1 9.82 0.01 . 1 . . . . . . . . 4699 1 123 . 1 1 19 19 TRP HE3 H 1 7.64 0.01 . 1 . . . . . . . . 4699 1 124 . 1 1 19 19 TRP HZ2 H 1 7.47 0.01 . 1 . . . . . . . . 4699 1 125 . 1 1 19 19 TRP HZ3 H 1 7.15 0.01 . 1 . . . . . . . . 4699 1 126 . 1 1 19 19 TRP HH2 H 1 7.22 0.01 . 1 . . . . . . . . 4699 1 127 . 1 1 20 20 ALA H H 1 8.16 0.01 . 1 . . . . . . . . 4699 1 128 . 1 1 20 20 ALA HA H 1 4.12 0.01 . 1 . . . . . . . . 4699 1 129 . 1 1 20 20 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 4699 1 130 . 1 1 20 20 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 4699 1 131 . 1 1 20 20 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 4699 1 132 . 1 1 21 21 LYS H H 1 7.66 0.01 . 1 . . . . . . . . 4699 1 133 . 1 1 21 21 LYS HA H 1 4.25 0.01 . 1 . . . . . . . . 4699 1 134 . 1 1 21 21 LYS HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4699 1 135 . 1 1 21 21 LYS HB3 H 1 1.87 0.01 . 1 . . . . . . . . 4699 1 136 . 1 1 21 21 LYS HG2 H 1 1.58 0.01 . 1 . . . . . . . . 4699 1 137 . 1 1 21 21 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 4699 1 138 . 1 1 21 21 LYS HD2 H 1 1.74 0.01 . 1 . . . . . . . . 4699 1 139 . 1 1 21 21 LYS HD3 H 1 1.74 0.01 . 1 . . . . . . . . 4699 1 140 . 1 1 21 21 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . 4699 1 141 . 1 1 21 21 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . 4699 1 142 . 1 1 21 21 LYS HZ1 H 1 7.58 0.01 . 1 . . . . . . . . 4699 1 143 . 1 1 21 21 LYS HZ2 H 1 7.58 0.01 . 1 . . . . . . . . 4699 1 144 . 1 1 21 21 LYS HZ3 H 1 7.58 0.01 . 1 . . . . . . . . 4699 1 stop_ save_