################################### # 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 391 _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 . 391 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 23 23 GLY H H 1 7.7 . . 1 . . . . . . . . 391 1 2 . 1 1 24 24 ASP H H 1 8.41 . . 1 . . . . . . . . 391 1 3 . 1 1 25 25 GLY H H 1 10.62 . . 1 . . . . . . . . 391 1 4 . 1 1 25 25 GLY HA2 H 1 4.39 . . 2 . . . . . . . . 391 1 5 . 1 1 25 25 GLY HA3 H 1 3.72 . . 2 . . . . . . . . 391 1 6 . 1 1 26 26 THR H H 1 8.17 . . 1 . . . . . . . . 391 1 7 . 1 1 26 26 THR HA H 1 5.33 . . 1 . . . . . . . . 391 1 8 . 1 1 26 26 THR HB H 1 3.87 . . 1 . . . . . . . . 391 1 9 . 1 1 26 26 THR HG21 H 1 1.07 . . 1 . . . . . . . . 391 1 10 . 1 1 26 26 THR HG22 H 1 1.07 . . 1 . . . . . . . . 391 1 11 . 1 1 26 26 THR HG23 H 1 1.07 . . 1 . . . . . . . . 391 1 12 . 1 1 27 27 ILE H H 1 9.8 . . 1 . . . . . . . . 391 1 13 . 1 1 27 27 ILE HA H 1 4.98 . . 1 . . . . . . . . 391 1 14 . 1 1 27 27 ILE HB H 1 1.82 . . 1 . . . . . . . . 391 1 15 . 1 1 28 28 THR H H 1 8.52 . . 1 . . . . . . . . 391 1 16 . 1 1 28 28 THR HA H 1 4.85 . . 1 . . . . . . . . 391 1 17 . 1 1 28 28 THR HB H 1 4.83 . . 1 . . . . . . . . 391 1 18 . 1 1 28 28 THR HG21 H 1 1.33 . . 1 . . . . . . . . 391 1 19 . 1 1 28 28 THR HG22 H 1 1.33 . . 1 . . . . . . . . 391 1 20 . 1 1 28 28 THR HG23 H 1 1.33 . . 1 . . . . . . . . 391 1 21 . 1 1 29 29 THR H H 1 9.01 . . 1 . . . . . . . . 391 1 22 . 1 1 29 29 THR HA H 1 4 . . 1 . . . . . . . . 391 1 23 . 1 1 29 29 THR HB H 1 4.12 . . 1 . . . . . . . . 391 1 24 . 1 1 29 29 THR HG21 H 1 1.36 . . 1 . . . . . . . . 391 1 25 . 1 1 29 29 THR HG22 H 1 1.36 . . 1 . . . . . . . . 391 1 26 . 1 1 29 29 THR HG23 H 1 1.36 . . 1 . . . . . . . . 391 1 27 . 1 1 30 30 LYS H H 1 8.68 . . 1 . . . . . . . . 391 1 28 . 1 1 60 60 ASN H H 1 8.11 . . 1 . . . . . . . . 391 1 29 . 1 1 60 60 ASN HA H 1 4.7 . . 1 . . . . . . . . 391 1 30 . 1 1 61 61 GLY H H 1 10.58 . . 1 . . . . . . . . 391 1 31 . 1 1 61 61 GLY HA2 H 1 3.51 . . 2 . . . . . . . . 391 1 32 . 1 1 61 61 GLY HA3 H 1 4.22 . . 2 . . . . . . . . 391 1 33 . 1 1 62 62 THR H H 1 7.7 . . 1 . . . . . . . . 391 1 34 . 1 1 62 62 THR HA H 1 4.79 . . 1 . . . . . . . . 391 1 35 . 1 1 62 62 THR HB H 1 4.03 . . 1 . . . . . . . . 391 1 36 . 1 1 62 62 THR HG21 H 1 1.13 . . 1 . . . . . . . . 391 1 37 . 1 1 62 62 THR HG22 H 1 1.13 . . 1 . . . . . . . . 391 1 38 . 1 1 62 62 THR HG23 H 1 1.13 . . 1 . . . . . . . . 391 1 39 . 1 1 63 63 ILE H H 1 8.91 . . 1 . . . . . . . . 391 1 40 . 1 1 63 63 ILE HA H 1 5.18 . . 1 . . . . . . . . 391 1 41 . 1 1 63 63 ILE HB H 1 2.09 . . 1 . . . . . . . . 391 1 42 . 1 1 63 63 ILE HG21 H 1 1.25 . . 1 . . . . . . . . 391 1 43 . 1 1 63 63 ILE HG22 H 1 1.25 . . 1 . . . . . . . . 391 1 44 . 1 1 63 63 ILE HG23 H 1 1.25 . . 1 . . . . . . . . 391 1 45 . 1 1 64 64 ASP H H 1 8.91 . . 1 . . . . . . . . 391 1 46 . 1 1 64 64 ASP HA H 1 5.4 . . 1 . . . . . . . . 391 1 47 . 1 1 64 64 ASP HB2 H 1 2.86 . . 2 . . . . . . . . 391 1 48 . 1 1 64 64 ASP HB3 H 1 3.1 . . 2 . . . . . . . . 391 1 49 . 1 1 65 65 PHE H H 1 8.99 . . 1 . . . . . . . . 391 1 50 . 1 1 65 65 PHE HA H 1 4.04 . . 1 . . . . . . . . 391 1 51 . 1 1 65 65 PHE HB2 H 1 2.41 . . 2 . . . . . . . . 391 1 52 . 1 1 65 65 PHE HB3 H 1 2.85 . . 2 . . . . . . . . 391 1 53 . 1 1 65 65 PHE HD1 H 1 6.64 . . 1 . . . . . . . . 391 1 54 . 1 1 65 65 PHE HD2 H 1 6.64 . . 1 . . . . . . . . 391 1 55 . 1 1 65 65 PHE HE1 H 1 7.04 . . 1 . . . . . . . . 391 1 56 . 1 1 65 65 PHE HE2 H 1 7.04 . . 1 . . . . . . . . 391 1 57 . 1 1 65 65 PHE HZ H 1 7.23 . . 1 . . . . . . . . 391 1 58 . 1 1 96 96 GLY H H 1 7.79 . . 1 . . . . . . . . 391 1 59 . 1 1 97 97 ASN H H 1 8.35 . . 1 . . . . . . . . 391 1 60 . 1 1 97 97 ASN HA H 1 4.67 . . 1 . . . . . . . . 391 1 61 . 1 1 98 98 GLY H H 1 10.64 . . 1 . . . . . . . . 391 1 62 . 1 1 98 98 GLY HA2 H 1 3.46 . . 2 . . . . . . . . 391 1 63 . 1 1 98 98 GLY HA3 H 1 4.08 . . 2 . . . . . . . . 391 1 64 . 1 1 99 99 TYR H H 1 7.63 . . 1 . . . . . . . . 391 1 65 . 1 1 99 99 TYR HA H 1 5.07 . . 1 . . . . . . . . 391 1 66 . 1 1 99 99 TYR HB2 H 1 2.5 . . 2 . . . . . . . . 391 1 67 . 1 1 99 99 TYR HB3 H 1 2.54 . . 2 . . . . . . . . 391 1 68 . 1 1 99 99 TYR HD1 H 1 6.78 . . 1 . . . . . . . . 391 1 69 . 1 1 99 99 TYR HD2 H 1 6.78 . . 1 . . . . . . . . 391 1 70 . 1 1 99 99 TYR HE1 H 1 6.95 . . 1 . . . . . . . . 391 1 71 . 1 1 99 99 TYR HE2 H 1 6.95 . . 1 . . . . . . . . 391 1 72 . 1 1 100 100 ILE H H 1 10.16 . . 1 . . . . . . . . 391 1 73 . 1 1 100 100 ILE HA H 1 4.84 . . 1 . . . . . . . . 391 1 74 . 1 1 100 100 ILE HB H 1 1.9 . . 1 . . . . . . . . 391 1 75 . 1 1 100 100 ILE HG21 H 1 .98 . . 1 . . . . . . . . 391 1 76 . 1 1 100 100 ILE HG22 H 1 .98 . . 1 . . . . . . . . 391 1 77 . 1 1 100 100 ILE HG23 H 1 .98 . . 1 . . . . . . . . 391 1 78 . 1 1 101 101 SER H H 1 9.01 . . 1 . . . . . . . . 391 1 79 . 1 1 101 101 SER HA H 1 4.88 . . 1 . . . . . . . . 391 1 80 . 1 1 101 101 SER HB2 H 1 4.46 . . 1 . . . . . . . . 391 1 81 . 1 1 101 101 SER HB3 H 1 4.46 . . 1 . . . . . . . . 391 1 82 . 1 1 102 102 ALA H H 1 9.21 . . 1 . . . . . . . . 391 1 83 . 1 1 102 102 ALA HA H 1 3.95 . . 1 . . . . . . . . 391 1 84 . 1 1 102 102 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 391 1 85 . 1 1 102 102 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 391 1 86 . 1 1 102 102 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 391 1 87 . 1 1 103 103 ALA H H 1 8.22 . . 1 . . . . . . . . 391 1 88 . 1 1 103 103 ALA HA H 1 4.07 . . 1 . . . . . . . . 391 1 89 . 1 1 103 103 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 391 1 90 . 1 1 103 103 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 391 1 91 . 1 1 103 103 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 391 1 92 . 1 1 132 132 GLY H H 1 7.6 . . 1 . . . . . . . . 391 1 93 . 1 1 132 132 GLY HA2 H 1 4.01 . . 2 . . . . . . . . 391 1 94 . 1 1 132 132 GLY HA3 H 1 3.98 . . 2 . . . . . . . . 391 1 95 . 1 1 133 133 ASP H H 1 8.36 . . 1 . . . . . . . . 391 1 96 . 1 1 133 133 ASP HA H 1 4.5 . . 1 . . . . . . . . 391 1 97 . 1 1 134 134 GLY H H 1 10.35 . . 1 . . . . . . . . 391 1 98 . 1 1 134 134 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 391 1 99 . 1 1 134 134 GLY HA3 H 1 3.45 . . 2 . . . . . . . . 391 1 100 . 1 1 135 135 GLN H H 1 7.98 . . 1 . . . . . . . . 391 1 101 . 1 1 135 135 GLN HA H 1 4.9 . . 1 . . . . . . . . 391 1 102 . 1 1 135 135 GLN HB2 H 1 1.72 . . 1 . . . . . . . . 391 1 103 . 1 1 135 135 GLN HB3 H 1 1.72 . . 1 . . . . . . . . 391 1 104 . 1 1 136 136 VAL H H 1 9.14 . . 1 . . . . . . . . 391 1 105 . 1 1 136 136 VAL HA H 1 5.22 . . 1 . . . . . . . . 391 1 106 . 1 1 136 136 VAL HB H 1 2.33 . . 1 . . . . . . . . 391 1 107 . 1 1 136 136 VAL HG11 H 1 .94 . . 2 . . . . . . . . 391 1 108 . 1 1 136 136 VAL HG12 H 1 .94 . . 2 . . . . . . . . 391 1 109 . 1 1 136 136 VAL HG13 H 1 .94 . . 2 . . . . . . . . 391 1 110 . 1 1 136 136 VAL HG21 H 1 1.3 . . 2 . . . . . . . . 391 1 111 . 1 1 136 136 VAL HG22 H 1 1.3 . . 2 . . . . . . . . 391 1 112 . 1 1 136 136 VAL HG23 H 1 1.3 . . 2 . . . . . . . . 391 1 113 . 1 1 137 137 ASN H H 1 9.6 . . 1 . . . . . . . . 391 1 114 . 1 1 137 137 ASN HA H 1 5.25 . . 1 . . . . . . . . 391 1 115 . 1 1 137 137 ASN HB2 H 1 3.27 . . 1 . . . . . . . . 391 1 116 . 1 1 137 137 ASN HB3 H 1 3.27 . . 1 . . . . . . . . 391 1 117 . 1 1 138 138 TYR H H 1 8.43 . . 1 . . . . . . . . 391 1 118 . 1 1 138 138 TYR HA H 1 3.96 . . 1 . . . . . . . . 391 1 119 . 1 1 138 138 TYR HD1 H 1 6.32 . . 1 . . . . . . . . 391 1 120 . 1 1 138 138 TYR HD2 H 1 6.32 . . 1 . . . . . . . . 391 1 121 . 1 1 138 138 TYR HE1 H 1 6.53 . . 1 . . . . . . . . 391 1 122 . 1 1 138 138 TYR HE2 H 1 6.53 . . 1 . . . . . . . . 391 1 stop_ save_