################################### # 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 1616 _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 . 1616 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 3.96 . . 1 . . . . . . . . 1616 1 2 . 1 1 1 1 GLU HB2 H 1 2.06 . . 1 . . . . . . . . 1616 1 3 . 1 1 1 1 GLU HB3 H 1 2.06 . . 1 . . . . . . . . 1616 1 4 . 1 1 1 1 GLU HG2 H 1 2.33 . . 1 . . . . . . . . 1616 1 5 . 1 1 1 1 GLU HG3 H 1 2.33 . . 1 . . . . . . . . 1616 1 6 . 1 1 2 2 ALA HA H 1 4.34 . . 1 . . . . . . . . 1616 1 7 . 1 1 2 2 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 1616 1 8 . 1 1 2 2 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 1616 1 9 . 1 1 2 2 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 1616 1 10 . 1 1 3 3 TYR HA H 1 4.51 . . 1 . . . . . . . . 1616 1 11 . 1 1 3 3 TYR HB2 H 1 3 . . 1 . . . . . . . . 1616 1 12 . 1 1 3 3 TYR HB3 H 1 3 . . 1 . . . . . . . . 1616 1 13 . 1 1 3 3 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 1616 1 14 . 1 1 3 3 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 1616 1 15 . 1 1 3 3 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 1616 1 16 . 1 1 3 3 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 1616 1 17 . 1 1 4 4 LYS HA H 1 4.25 . . 1 . . . . . . . . 1616 1 18 . 1 1 4 4 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 1616 1 19 . 1 1 4 4 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 1616 1 20 . 1 1 4 4 LYS HG2 H 1 1.56 . . 1 . . . . . . . . 1616 1 21 . 1 1 4 4 LYS HG3 H 1 1.56 . . 1 . . . . . . . . 1616 1 22 . 1 1 4 4 LYS HD2 H 1 1.64 . . 1 . . . . . . . . 1616 1 23 . 1 1 4 4 LYS HD3 H 1 1.64 . . 1 . . . . . . . . 1616 1 24 . 1 1 4 4 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 1616 1 25 . 1 1 4 4 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 1616 1 26 . 1 1 5 5 SER HA H 1 4.37 . . 1 . . . . . . . . 1616 1 27 . 1 1 5 5 SER HB2 H 1 3.87 . . 1 . . . . . . . . 1616 1 28 . 1 1 5 5 SER HB3 H 1 3.87 . . 1 . . . . . . . . 1616 1 29 . 1 1 6 6 GLU HA H 1 4.25 . . 1 . . . . . . . . 1616 1 30 . 1 1 6 6 GLU HB2 H 1 2 . . 1 . . . . . . . . 1616 1 31 . 1 1 6 6 GLU HB3 H 1 2 . . 1 . . . . . . . . 1616 1 32 . 1 1 6 6 GLU HG2 H 1 2.2 . . 1 . . . . . . . . 1616 1 33 . 1 1 6 6 GLU HG3 H 1 2.2 . . 1 . . . . . . . . 1616 1 34 . 1 1 7 7 ILE HA H 1 4.1 . . 1 . . . . . . . . 1616 1 35 . 1 1 7 7 ILE HB H 1 1.88 . . 1 . . . . . . . . 1616 1 36 . 1 1 7 7 ILE HD11 H 1 .81 . . 1 . . . . . . . . 1616 1 37 . 1 1 7 7 ILE HD12 H 1 .81 . . 1 . . . . . . . . 1616 1 38 . 1 1 7 7 ILE HD13 H 1 .81 . . 1 . . . . . . . . 1616 1 39 . 1 1 8 8 ALA HA H 1 4.26 . . 1 . . . . . . . . 1616 1 40 . 1 1 8 8 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 1616 1 41 . 1 1 8 8 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 1616 1 42 . 1 1 8 8 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 1616 1 43 . 1 1 9 9 HIS HA H 1 4.56 . . 1 . . . . . . . . 1616 1 44 . 1 1 9 9 HIS HB2 H 1 3.1 . . 1 . . . . . . . . 1616 1 45 . 1 1 9 9 HIS HB3 H 1 3.1 . . 1 . . . . . . . . 1616 1 46 . 1 1 9 9 HIS HD2 H 1 7.14 . . 1 . . . . . . . . 1616 1 47 . 1 1 9 9 HIS HE1 H 1 8.58 . . 1 . . . . . . . . 1616 1 48 . 1 1 10 10 ARG HA H 1 4.28 . . 1 . . . . . . . . 1616 1 49 . 1 1 10 10 ARG HB2 H 1 1.8 . . 1 . . . . . . . . 1616 1 50 . 1 1 10 10 ARG HB3 H 1 1.8 . . 1 . . . . . . . . 1616 1 51 . 1 1 10 10 ARG HG2 H 1 1.65 . . 1 . . . . . . . . 1616 1 52 . 1 1 10 10 ARG HG3 H 1 1.65 . . 1 . . . . . . . . 1616 1 53 . 1 1 10 10 ARG HD2 H 1 3.1 . . 1 . . . . . . . . 1616 1 54 . 1 1 10 10 ARG HD3 H 1 3.1 . . 1 . . . . . . . . 1616 1 55 . 1 1 11 11 TYR HA H 1 4.56 . . 1 . . . . . . . . 1616 1 56 . 1 1 11 11 TYR HB2 H 1 3.06 . . 2 . . . . . . . . 1616 1 57 . 1 1 11 11 TYR HB3 H 1 2.92 . . 2 . . . . . . . . 1616 1 58 . 1 1 11 11 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 1616 1 59 . 1 1 11 11 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 1616 1 60 . 1 1 11 11 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 1616 1 61 . 1 1 11 11 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 1616 1 62 . 1 1 12 12 ASN HA H 1 4.64 . . 1 . . . . . . . . 1616 1 63 . 1 1 12 12 ASN HB2 H 1 2.79 . . 2 . . . . . . . . 1616 1 64 . 1 1 12 12 ASN HB3 H 1 2.73 . . 2 . . . . . . . . 1616 1 65 . 1 1 13 13 ASP HA H 1 4.56 . . 1 . . . . . . . . 1616 1 66 . 1 1 13 13 ASP HB2 H 1 2.75 . . 2 . . . . . . . . 1616 1 67 . 1 1 13 13 ASP HB3 H 1 2.66 . . 2 . . . . . . . . 1616 1 68 . 1 1 14 14 LEU HA H 1 4.25 . . 1 . . . . . . . . 1616 1 69 . 1 1 14 14 LEU HB2 H 1 1.6 . . 1 . . . . . . . . 1616 1 70 . 1 1 14 14 LEU HB3 H 1 1.6 . . 1 . . . . . . . . 1616 1 71 . 1 1 14 14 LEU HG H 1 1.55 . . 1 . . . . . . . . 1616 1 72 . 1 1 14 14 LEU HD11 H 1 .8 . . 1 . . . . . . . . 1616 1 73 . 1 1 14 14 LEU HD12 H 1 .8 . . 1 . . . . . . . . 1616 1 74 . 1 1 14 14 LEU HD13 H 1 .8 . . 1 . . . . . . . . 1616 1 75 . 1 1 14 14 LEU HD21 H 1 .8 . . 1 . . . . . . . . 1616 1 76 . 1 1 14 14 LEU HD22 H 1 .8 . . 1 . . . . . . . . 1616 1 77 . 1 1 14 14 LEU HD23 H 1 .8 . . 1 . . . . . . . . 1616 1 78 . 1 1 15 15 GLY HA2 H 1 3.92 . . 1 . . . . . . . . 1616 1 79 . 1 1 15 15 GLY HA3 H 1 3.92 . . 1 . . . . . . . . 1616 1 80 . 1 1 16 16 GLU HA H 1 4.25 . . 1 . . . . . . . . 1616 1 81 . 1 1 16 16 GLU HB2 H 1 2 . . 1 . . . . . . . . 1616 1 82 . 1 1 16 16 GLU HB3 H 1 2 . . 1 . . . . . . . . 1616 1 83 . 1 1 16 16 GLU HG2 H 1 2.2 . . 1 . . . . . . . . 1616 1 84 . 1 1 16 16 GLU HG3 H 1 2.2 . . 1 . . . . . . . . 1616 1 85 . 1 1 17 17 GLU HA H 1 4.25 . . 1 . . . . . . . . 1616 1 86 . 1 1 17 17 GLU HB2 H 1 2 . . 1 . . . . . . . . 1616 1 87 . 1 1 17 17 GLU HB3 H 1 2 . . 1 . . . . . . . . 1616 1 88 . 1 1 17 17 GLU HG2 H 1 2.2 . . 1 . . . . . . . . 1616 1 89 . 1 1 17 17 GLU HG3 H 1 2.2 . . 1 . . . . . . . . 1616 1 90 . 1 1 18 18 HIS HA H 1 4.56 . . 1 . . . . . . . . 1616 1 91 . 1 1 18 18 HIS HB2 H 1 3.1 . . 1 . . . . . . . . 1616 1 92 . 1 1 18 18 HIS HB3 H 1 3.1 . . 1 . . . . . . . . 1616 1 93 . 1 1 18 18 HIS HD2 H 1 7.12 . . 1 . . . . . . . . 1616 1 94 . 1 1 18 18 HIS HE1 H 1 8.58 . . 1 . . . . . . . . 1616 1 95 . 1 1 19 19 PHE HA H 1 4.56 . . 1 . . . . . . . . 1616 1 96 . 1 1 19 19 PHE HB2 H 1 3.15 . . 1 . . . . . . . . 1616 1 97 . 1 1 19 19 PHE HB3 H 1 3.15 . . 1 . . . . . . . . 1616 1 98 . 1 1 20 20 ARG HA H 1 4.28 . . 1 . . . . . . . . 1616 1 99 . 1 1 20 20 ARG HB2 H 1 1.8 . . 1 . . . . . . . . 1616 1 100 . 1 1 20 20 ARG HB3 H 1 1.8 . . 1 . . . . . . . . 1616 1 101 . 1 1 20 20 ARG HG2 H 1 1.65 . . 1 . . . . . . . . 1616 1 102 . 1 1 20 20 ARG HG3 H 1 1.65 . . 1 . . . . . . . . 1616 1 103 . 1 1 20 20 ARG HD2 H 1 3.1 . . 1 . . . . . . . . 1616 1 104 . 1 1 20 20 ARG HD3 H 1 3.1 . . 1 . . . . . . . . 1616 1 105 . 1 1 21 21 GLY HA2 H 1 3.87 . . 1 . . . . . . . . 1616 1 106 . 1 1 21 21 GLY HA3 H 1 3.87 . . 1 . . . . . . . . 1616 1 107 . 1 1 22 22 LEU HA H 1 4.25 . . 1 . . . . . . . . 1616 1 108 . 1 1 22 22 LEU HB2 H 1 1.6 . . 1 . . . . . . . . 1616 1 109 . 1 1 22 22 LEU HB3 H 1 1.6 . . 1 . . . . . . . . 1616 1 110 . 1 1 22 22 LEU HG H 1 1.55 . . 1 . . . . . . . . 1616 1 111 . 1 1 22 22 LEU HD11 H 1 .8 . . 1 . . . . . . . . 1616 1 112 . 1 1 22 22 LEU HD12 H 1 .8 . . 1 . . . . . . . . 1616 1 113 . 1 1 22 22 LEU HD13 H 1 .8 . . 1 . . . . . . . . 1616 1 114 . 1 1 22 22 LEU HD21 H 1 .8 . . 1 . . . . . . . . 1616 1 115 . 1 1 22 22 LEU HD22 H 1 .8 . . 1 . . . . . . . . 1616 1 116 . 1 1 22 22 LEU HD23 H 1 .8 . . 1 . . . . . . . . 1616 1 117 . 1 1 23 23 VAL HA H 1 4.07 . . 1 . . . . . . . . 1616 1 118 . 1 1 23 23 VAL HB H 1 2 . . 1 . . . . . . . . 1616 1 119 . 1 1 23 23 VAL HG11 H 1 .92 . . 1 . . . . . . . . 1616 1 120 . 1 1 23 23 VAL HG12 H 1 .92 . . 1 . . . . . . . . 1616 1 121 . 1 1 23 23 VAL HG13 H 1 .92 . . 1 . . . . . . . . 1616 1 122 . 1 1 23 23 VAL HG21 H 1 .92 . . 1 . . . . . . . . 1616 1 123 . 1 1 23 23 VAL HG22 H 1 .92 . . 1 . . . . . . . . 1616 1 124 . 1 1 23 23 VAL HG23 H 1 .92 . . 1 . . . . . . . . 1616 1 125 . 1 1 24 24 LEU HA H 1 4.15 . . 1 . . . . . . . . 1616 1 126 . 1 1 24 24 LEU HB2 H 1 1.88 . . 1 . . . . . . . . 1616 1 127 . 1 1 24 24 LEU HB3 H 1 1.88 . . 1 . . . . . . . . 1616 1 128 . 1 1 24 24 LEU HG H 1 1.55 . . 1 . . . . . . . . 1616 1 129 . 1 1 24 24 LEU HD11 H 1 .81 . . 1 . . . . . . . . 1616 1 130 . 1 1 24 24 LEU HD12 H 1 .81 . . 1 . . . . . . . . 1616 1 131 . 1 1 24 24 LEU HD13 H 1 .81 . . 1 . . . . . . . . 1616 1 132 . 1 1 24 24 LEU HD21 H 1 .81 . . 1 . . . . . . . . 1616 1 133 . 1 1 24 24 LEU HD22 H 1 .81 . . 1 . . . . . . . . 1616 1 134 . 1 1 24 24 LEU HD23 H 1 .81 . . 1 . . . . . . . . 1616 1 stop_ save_