################################### # 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 2852 _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 . 2852 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 3 3 VAL HA H 1 4.48 . . 1 . . . . . . . . 2852 1 2 . 1 1 3 3 VAL HB H 1 1.13 . . 1 . . . . . . . . 2852 1 3 . 1 1 3 3 VAL HG11 H 1 .56 . . 2 . . . . . . . . 2852 1 4 . 1 1 3 3 VAL HG12 H 1 .56 . . 2 . . . . . . . . 2852 1 5 . 1 1 3 3 VAL HG13 H 1 .56 . . 2 . . . . . . . . 2852 1 6 . 1 1 3 3 VAL HG21 H 1 .71 . . 2 . . . . . . . . 2852 1 7 . 1 1 3 3 VAL HG22 H 1 .71 . . 2 . . . . . . . . 2852 1 8 . 1 1 3 3 VAL HG23 H 1 .71 . . 2 . . . . . . . . 2852 1 9 . 1 1 4 4 TYR HA H 1 4.23 . . 1 . . . . . . . . 2852 1 10 . 1 1 4 4 TYR HB2 H 1 2.59 . . 2 . . . . . . . . 2852 1 11 . 1 1 4 4 TYR HB3 H 1 3.37 . . 2 . . . . . . . . 2852 1 12 . 1 1 4 4 TYR HD1 H 1 7.01 . . 1 . . . . . . . . 2852 1 13 . 1 1 4 4 TYR HD2 H 1 7.01 . . 1 . . . . . . . . 2852 1 14 . 1 1 4 4 TYR HE1 H 1 6.72 . . 1 . . . . . . . . 2852 1 15 . 1 1 4 4 TYR HE2 H 1 6.72 . . 1 . . . . . . . . 2852 1 16 . 1 1 24 24 VAL H H 1 7.11 . . 1 . . . . . . . . 2852 1 17 . 1 1 24 24 VAL HA H 1 3.69 . . 1 . . . . . . . . 2852 1 18 . 1 1 24 24 VAL HB H 1 1.58 . . 1 . . . . . . . . 2852 1 19 . 1 1 24 24 VAL HG11 H 1 .28 . . 2 . . . . . . . . 2852 1 20 . 1 1 24 24 VAL HG12 H 1 .28 . . 2 . . . . . . . . 2852 1 21 . 1 1 24 24 VAL HG13 H 1 .28 . . 2 . . . . . . . . 2852 1 22 . 1 1 24 24 VAL HG21 H 1 .7 . . 2 . . . . . . . . 2852 1 23 . 1 1 24 24 VAL HG22 H 1 .7 . . 2 . . . . . . . . 2852 1 24 . 1 1 24 24 VAL HG23 H 1 .7 . . 2 . . . . . . . . 2852 1 25 . 1 1 25 25 VAL HA H 1 4.55 . . 1 . . . . . . . . 2852 1 26 . 1 1 25 25 VAL HB H 1 1.73 . . 1 . . . . . . . . 2852 1 27 . 1 1 25 25 VAL HG11 H 1 .69 . . 2 . . . . . . . . 2852 1 28 . 1 1 25 25 VAL HG12 H 1 .69 . . 2 . . . . . . . . 2852 1 29 . 1 1 25 25 VAL HG13 H 1 .69 . . 2 . . . . . . . . 2852 1 30 . 1 1 25 25 VAL HG21 H 1 .81 . . 2 . . . . . . . . 2852 1 31 . 1 1 25 25 VAL HG22 H 1 .81 . . 2 . . . . . . . . 2852 1 32 . 1 1 25 25 VAL HG23 H 1 .81 . . 2 . . . . . . . . 2852 1 33 . 1 1 26 26 TYR HD1 H 1 6.33 . . 1 . . . . . . . . 2852 1 34 . 1 1 26 26 TYR HD2 H 1 6.33 . . 1 . . . . . . . . 2852 1 35 . 1 1 26 26 TYR HE1 H 1 5.99 . . 1 . . . . . . . . 2852 1 36 . 1 1 26 26 TYR HE2 H 1 5.99 . . 1 . . . . . . . . 2852 1 37 . 1 1 32 32 TRP HB2 H 1 3.04 . . 2 . . . . . . . . 2852 1 38 . 1 1 32 32 TRP HB3 H 1 3.19 . . 2 . . . . . . . . 2852 1 39 . 1 1 32 32 TRP HD1 H 1 6.79 . . 1 . . . . . . . . 2852 1 40 . 1 1 32 32 TRP HE1 H 1 9.8 . . 1 . . . . . . . . 2852 1 41 . 1 1 32 32 TRP HE3 H 1 6.34 . . 1 . . . . . . . . 2852 1 42 . 1 1 32 32 TRP HZ2 H 1 7.09 . . 1 . . . . . . . . 2852 1 43 . 1 1 32 32 TRP HZ3 H 1 6.22 . . 1 . . . . . . . . 2852 1 44 . 1 1 32 32 TRP HH2 H 1 6.48 . . 1 . . . . . . . . 2852 1 45 . 1 1 50 50 VAL HA H 1 4.57 . . 1 . . . . . . . . 2852 1 46 . 1 1 50 50 VAL HB H 1 2.08 . . 1 . . . . . . . . 2852 1 47 . 1 1 50 50 VAL HG11 H 1 1.06 . . 2 . . . . . . . . 2852 1 48 . 1 1 50 50 VAL HG12 H 1 1.06 . . 2 . . . . . . . . 2852 1 49 . 1 1 50 50 VAL HG13 H 1 1.06 . . 2 . . . . . . . . 2852 1 50 . 1 1 50 50 VAL HG21 H 1 1.25 . . 2 . . . . . . . . 2852 1 51 . 1 1 50 50 VAL HG22 H 1 1.25 . . 2 . . . . . . . . 2852 1 52 . 1 1 50 50 VAL HG23 H 1 1.25 . . 2 . . . . . . . . 2852 1 53 . 1 1 74 74 PHE HD1 H 1 6.54 . . 1 . . . . . . . . 2852 1 54 . 1 1 74 74 PHE HD2 H 1 6.54 . . 1 . . . . . . . . 2852 1 55 . 1 1 74 74 PHE HE1 H 1 7.37 . . 1 . . . . . . . . 2852 1 56 . 1 1 74 74 PHE HE2 H 1 7.37 . . 1 . . . . . . . . 2852 1 57 . 1 1 74 74 PHE HZ H 1 6.19 . . 1 . . . . . . . . 2852 1 58 . 1 1 75 75 THR H H 1 8.11 . . 1 . . . . . . . . 2852 1 59 . 1 1 75 75 THR HA H 1 4.53 . . 1 . . . . . . . . 2852 1 60 . 1 1 75 75 THR HB H 1 3.7 . . 1 . . . . . . . . 2852 1 61 . 1 1 75 75 THR HG21 H 1 .77 . . 1 . . . . . . . . 2852 1 62 . 1 1 75 75 THR HG22 H 1 .77 . . 1 . . . . . . . . 2852 1 63 . 1 1 75 75 THR HG23 H 1 .77 . . 1 . . . . . . . . 2852 1 64 . 1 1 76 76 TYR HA H 1 4.19 . . 1 . . . . . . . . 2852 1 65 . 1 1 76 76 TYR HB2 H 1 2.15 . . 2 . . . . . . . . 2852 1 66 . 1 1 76 76 TYR HB3 H 1 2.56 . . 2 . . . . . . . . 2852 1 67 . 1 1 76 76 TYR HD1 H 1 6.95 . . 1 . . . . . . . . 2852 1 68 . 1 1 76 76 TYR HD2 H 1 6.95 . . 1 . . . . . . . . 2852 1 69 . 1 1 76 76 TYR HE1 H 1 7.33 . . 1 . . . . . . . . 2852 1 70 . 1 1 76 76 TYR HE2 H 1 7.33 . . 1 . . . . . . . . 2852 1 71 . 1 1 80 80 THR H H 1 8.79 . . 1 . . . . . . . . 2852 1 72 . 1 1 80 80 THR HA H 1 5.62 . . 1 . . . . . . . . 2852 1 73 . 1 1 80 80 THR HB H 1 4.12 . . 1 . . . . . . . . 2852 1 74 . 1 1 80 80 THR HG21 H 1 1.19 . . 1 . . . . . . . . 2852 1 75 . 1 1 80 80 THR HG22 H 1 1.19 . . 1 . . . . . . . . 2852 1 76 . 1 1 80 80 THR HG23 H 1 1.19 . . 1 . . . . . . . . 2852 1 77 . 1 1 81 81 PHE HA H 1 4.31 . . 1 . . . . . . . . 2852 1 78 . 1 1 81 81 PHE HB2 H 1 2.65 . . 2 . . . . . . . . 2852 1 79 . 1 1 81 81 PHE HB3 H 1 3.53 . . 2 . . . . . . . . 2852 1 80 . 1 1 81 81 PHE HD1 H 1 7.25 . . 1 . . . . . . . . 2852 1 81 . 1 1 81 81 PHE HD2 H 1 7.25 . . 1 . . . . . . . . 2852 1 82 . 1 1 81 81 PHE HE1 H 1 7.54 . . 1 . . . . . . . . 2852 1 83 . 1 1 81 81 PHE HE2 H 1 7.54 . . 1 . . . . . . . . 2852 1 84 . 1 1 81 81 PHE HZ H 1 6.9 . . 1 . . . . . . . . 2852 1 85 . 1 1 82 82 TYR HB2 H 1 2.94 . . 2 . . . . . . . . 2852 1 86 . 1 1 82 82 TYR HB3 H 1 3.1 . . 2 . . . . . . . . 2852 1 87 . 1 1 82 82 TYR HD1 H 1 6.89 . . 1 . . . . . . . . 2852 1 88 . 1 1 82 82 TYR HD2 H 1 6.89 . . 1 . . . . . . . . 2852 1 89 . 1 1 82 82 TYR HE1 H 1 6.67 . . 1 . . . . . . . . 2852 1 90 . 1 1 82 82 TYR HE2 H 1 6.67 . . 1 . . . . . . . . 2852 1 91 . 1 1 85 85 THR H H 1 8.55 . . 1 . . . . . . . . 2852 1 92 . 1 1 85 85 THR HA H 1 4.81 . . 1 . . . . . . . . 2852 1 93 . 1 1 85 85 THR HB H 1 3.54 . . 1 . . . . . . . . 2852 1 94 . 1 1 85 85 THR HG21 H 1 -.2 . . 1 . . . . . . . . 2852 1 95 . 1 1 85 85 THR HG22 H 1 -.2 . . 1 . . . . . . . . 2852 1 96 . 1 1 85 85 THR HG23 H 1 -.2 . . 1 . . . . . . . . 2852 1 97 . 1 1 95 95 TRP H H 1 9.63 . . 1 . . . . . . . . 2852 1 98 . 1 1 95 95 TRP HA H 1 5.86 . . 1 . . . . . . . . 2852 1 99 . 1 1 95 95 TRP HB2 H 1 3.38 . . 2 . . . . . . . . 2852 1 100 . 1 1 95 95 TRP HB3 H 1 2.93 . . 2 . . . . . . . . 2852 1 101 . 1 1 95 95 TRP HD1 H 1 7.33 . . 1 . . . . . . . . 2852 1 102 . 1 1 95 95 TRP HE1 H 1 9.95 . . 1 . . . . . . . . 2852 1 103 . 1 1 95 95 TRP HE3 H 1 6.66 . . 1 . . . . . . . . 2852 1 104 . 1 1 95 95 TRP HZ2 H 1 6.38 . . 1 . . . . . . . . 2852 1 105 . 1 1 95 95 TRP HZ3 H 1 5.28 . . 1 . . . . . . . . 2852 1 106 . 1 1 95 95 TRP HH2 H 1 5.63 . . 1 . . . . . . . . 2852 1 107 . 1 1 102 102 TYR HD1 H 1 7.4 . . 1 . . . . . . . . 2852 1 108 . 1 1 102 102 TYR HD2 H 1 7.4 . . 1 . . . . . . . . 2852 1 109 . 1 1 102 102 TYR HE1 H 1 6.4 . . 1 . . . . . . . . 2852 1 110 . 1 1 102 102 TYR HE2 H 1 6.4 . . 1 . . . . . . . . 2852 1 111 . 1 1 108 108 TYR H H 1 9.22 . . 1 . . . . . . . . 2852 1 112 . 1 1 108 108 TYR HA H 1 5.79 . . 1 . . . . . . . . 2852 1 113 . 1 1 108 108 TYR HB2 H 1 2.87 . . 2 . . . . . . . . 2852 1 114 . 1 1 108 108 TYR HB3 H 1 3.12 . . 2 . . . . . . . . 2852 1 115 . 1 1 108 108 TYR HD1 H 1 6.58 . . 1 . . . . . . . . 2852 1 116 . 1 1 108 108 TYR HD2 H 1 6.58 . . 1 . . . . . . . . 2852 1 117 . 1 1 108 108 TYR HE1 H 1 6.35 . . 1 . . . . . . . . 2852 1 118 . 1 1 108 108 TYR HE2 H 1 6.35 . . 1 . . . . . . . . 2852 1 119 . 1 1 110 110 PHE H H 1 7.96 . . 1 . . . . . . . . 2852 1 120 . 1 1 110 110 PHE HA H 1 5.7 . . 1 . . . . . . . . 2852 1 121 . 1 1 110 110 PHE HB2 H 1 2.66 . . 2 . . . . . . . . 2852 1 122 . 1 1 110 110 PHE HB3 H 1 2.81 . . 2 . . . . . . . . 2852 1 123 . 1 1 110 110 PHE HD1 H 1 7.2 . . 1 . . . . . . . . 2852 1 124 . 1 1 110 110 PHE HD2 H 1 7.2 . . 1 . . . . . . . . 2852 1 125 . 1 1 110 110 PHE HE1 H 1 7.15 . . 1 . . . . . . . . 2852 1 126 . 1 1 110 110 PHE HE2 H 1 7.15 . . 1 . . . . . . . . 2852 1 127 . 1 1 110 110 PHE HZ H 1 7.3 . . 1 . . . . . . . . 2852 1 stop_ save_