################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15827 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-1H transferred NOESY' . . . 15827 1 2 '2D 1H-1H TOCSY' . . . 15827 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $DYANA . . 15827 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 3.78 0.020 . 2 . . . . 1 GLY HA2 . 15827 1 2 . 1 1 1 1 GLY HA3 H 1 3.78 0.020 . 2 . . . . 1 GLY HA3 . 15827 1 3 . 1 1 2 2 ILE H H 1 8.54 0.020 . 1 . . . . 2 ILE H . 15827 1 4 . 1 1 2 2 ILE HA H 1 4.27 0.020 . 1 . . . . 2 ILE HA . 15827 1 5 . 1 1 2 2 ILE HB H 1 1.90 0.020 . 1 . . . . 2 ILE HB . 15827 1 6 . 1 1 2 2 ILE HD11 H 1 0.95 0.020 . 1 . . . . 2 ILE HD1 . 15827 1 7 . 1 1 2 2 ILE HD12 H 1 0.95 0.020 . 1 . . . . 2 ILE HD1 . 15827 1 8 . 1 1 2 2 ILE HD13 H 1 0.95 0.020 . 1 . . . . 2 ILE HD1 . 15827 1 9 . 1 1 2 2 ILE HG12 H 1 1.47 0.020 . 2 . . . . 2 ILE HG12 . 15827 1 10 . 1 1 2 2 ILE HG21 H 1 1.22 0.020 . 1 . . . . 2 ILE HG23 . 15827 1 11 . 1 1 2 2 ILE HG22 H 1 1.22 0.020 . 1 . . . . 2 ILE HG23 . 15827 1 12 . 1 1 2 2 ILE HG23 H 1 1.22 0.020 . 1 . . . . 2 ILE HG23 . 15827 1 13 . 1 1 3 3 GLY H H 1 8.48 0.020 . 1 . . . . 3 GLY H . 15827 1 14 . 1 1 3 3 GLY HA2 H 1 3.95 0.020 . 2 . . . . 3 GLY HA2 . 15827 1 15 . 1 1 3 3 GLY HA3 H 1 3.88 0.020 . 2 . . . . 3 GLY HA3 . 15827 1 16 . 1 1 4 4 LYS H H 1 8.16 0.020 . 1 . . . . 4 LYS H . 15827 1 17 . 1 1 4 4 LYS HA H 1 4.33 0.020 . 1 . . . . 4 LYS HA . 15827 1 18 . 1 1 4 4 LYS HB2 H 1 1.64 0.020 . 2 . . . . 4 LYS HB2 . 15827 1 19 . 1 1 4 4 LYS HB3 H 1 1.64 0.020 . 2 . . . . 4 LYS HB3 . 15827 1 20 . 1 1 4 4 LYS HE3 H 1 3.00 0.020 . 2 . . . . 4 LYS HE3 . 15827 1 21 . 1 1 4 4 LYS HG3 H 1 1.46 0.020 . 2 . . . . 4 LYS HG3 . 15827 1 22 . 1 1 5 5 PHE H H 1 8.26 0.020 . 1 . . . . 5 PHE H . 15827 1 23 . 1 1 5 5 PHE HA H 1 4.64 0.020 . 1 . . . . 5 PHE HA . 15827 1 24 . 1 1 5 5 PHE HB2 H 1 3.14 0.020 . 2 . . . . 5 PHE HB2 . 15827 1 25 . 1 1 5 5 PHE HB3 H 1 3.00 0.020 . 2 . . . . 5 PHE HB3 . 15827 1 26 . 1 1 5 5 PHE HD1 H 1 7.24 0.020 . 1 . . . . 5 PHE HD1 . 15827 1 27 . 1 1 5 5 PHE HE1 H 1 7.35 0.020 . 1 . . . . 5 PHE HE1 . 15827 1 28 . 1 1 5 5 PHE HZ H 1 7.31 0.020 . 1 . . . . 5 PHE HZ . 15827 1 29 . 1 1 6 6 LEU H H 1 8.13 0.020 . 1 . . . . 6 LEU H . 15827 1 30 . 1 1 6 6 LEU HA H 1 4.35 0.020 . 1 . . . . 6 LEU HA . 15827 1 31 . 1 1 6 6 LEU HB3 H 1 1.56 0.020 . 2 . . . . 6 LEU HB3 . 15827 1 32 . 1 1 6 6 LEU HD11 H 1 0.92 0.020 . 2 . . . . 6 LEU HD1 . 15827 1 33 . 1 1 6 6 LEU HD12 H 1 0.92 0.020 . 2 . . . . 6 LEU HD1 . 15827 1 34 . 1 1 6 6 LEU HD13 H 1 0.92 0.020 . 2 . . . . 6 LEU HD1 . 15827 1 35 . 1 1 6 6 LEU HD21 H 1 0.92 0.020 . 2 . . . . 6 LEU HD2 . 15827 1 36 . 1 1 6 6 LEU HD22 H 1 0.92 0.020 . 2 . . . . 6 LEU HD2 . 15827 1 37 . 1 1 6 6 LEU HD23 H 1 0.92 0.020 . 2 . . . . 6 LEU HD2 . 15827 1 38 . 1 1 7 7 LYS H H 1 8.32 0.020 . 1 . . . . 7 LYS H . 15827 1 39 . 1 1 7 7 LYS HA H 1 4.33 0.020 . 1 . . . . 7 LYS HA . 15827 1 40 . 1 1 7 7 LYS HB2 H 1 1.75 0.020 . 2 . . . . 7 LYS HB2 . 15827 1 41 . 1 1 7 7 LYS HB3 H 1 1.75 0.020 . 2 . . . . 7 LYS HB3 . 15827 1 42 . 1 1 7 7 LYS HE3 H 1 2.99 0.020 . 2 . . . . 7 LYS HE3 . 15827 1 43 . 1 1 8 8 LYS H H 1 8.27 0.020 . 1 . . . . 8 LYS H . 15827 1 44 . 1 1 8 8 LYS HA H 1 4.25 0.020 . 1 . . . . 8 LYS HA . 15827 1 45 . 1 1 8 8 LYS HB2 H 1 1.71 0.020 . 2 . . . . 8 LYS HB2 . 15827 1 46 . 1 1 8 8 LYS HB3 H 1 1.71 0.020 . 2 . . . . 8 LYS HB3 . 15827 1 47 . 1 1 8 8 LYS HE3 H 1 3.00 0.020 . 2 . . . . 8 LYS HE3 . 15827 1 48 . 1 1 8 8 LYS HG3 H 1 1.56 0.020 . 2 . . . . 8 LYS HG3 . 15827 1 49 . 1 1 9 9 ALA H H 1 8.36 0.020 . 1 . . . . 9 ALA H . 15827 1 50 . 1 1 9 9 ALA HA H 1 4.32 0.020 . 1 . . . . 9 ALA HA . 15827 1 51 . 1 1 9 9 ALA HB1 H 1 1.37 0.020 . 1 . . . . 9 ALA HB . 15827 1 52 . 1 1 9 9 ALA HB2 H 1 1.37 0.020 . 1 . . . . 9 ALA HB . 15827 1 53 . 1 1 9 9 ALA HB3 H 1 1.37 0.020 . 1 . . . . 9 ALA HB . 15827 1 54 . 1 1 10 10 LYS H H 1 8.27 0.020 . 1 . . . . 10 LYS H . 15827 1 55 . 1 1 10 10 LYS HA H 1 4.26 0.020 . 1 . . . . 10 LYS HA . 15827 1 56 . 1 1 10 10 LYS HB2 H 1 1.80 0.020 . 2 . . . . 10 LYS HB2 . 15827 1 57 . 1 1 10 10 LYS HB3 H 1 1.80 0.020 . 2 . . . . 10 LYS HB3 . 15827 1 58 . 1 1 10 10 LYS HG3 H 1 1.61 0.020 . 2 . . . . 10 LYS HG3 . 15827 1 59 . 1 1 11 11 LYS H H 1 8.33 0.020 . 1 . . . . 11 LYS H . 15827 1 60 . 1 1 11 11 LYS HA H 1 4.32 0.020 . 1 . . . . 11 LYS HA . 15827 1 61 . 1 1 11 11 LYS HB2 H 1 1.73 0.020 . 2 . . . . 11 LYS HB2 . 15827 1 62 . 1 1 11 11 LYS HB3 H 1 1.73 0.020 . 2 . . . . 11 LYS HB3 . 15827 1 63 . 1 1 11 11 LYS HE3 H 1 3.00 0.020 . 2 . . . . 11 LYS HE3 . 15827 1 64 . 1 1 12 12 GLY H H 1 8.49 0.020 . 1 . . . . 12 GLY H . 15827 1 65 . 1 1 12 12 GLY HA2 H 1 4.02 0.020 . 2 . . . . 12 GLY HA2 . 15827 1 66 . 1 1 12 12 GLY HA3 H 1 4.02 0.020 . 2 . . . . 12 GLY HA3 . 15827 1 67 . 1 1 13 13 ILE H H 1 8.11 0.020 . 1 . . . . 13 ILE H . 15827 1 68 . 1 1 13 13 ILE HA H 1 4.22 0.020 . 1 . . . . 13 ILE HA . 15827 1 69 . 1 1 13 13 ILE HB H 1 1.90 0.020 . 1 . . . . 13 ILE HB . 15827 1 70 . 1 1 13 13 ILE HD11 H 1 0.93 0.020 . 1 . . . . 13 ILE HD1 . 15827 1 71 . 1 1 13 13 ILE HD12 H 1 0.93 0.020 . 1 . . . . 13 ILE HD1 . 15827 1 72 . 1 1 13 13 ILE HD13 H 1 0.93 0.020 . 1 . . . . 13 ILE HD1 . 15827 1 73 . 1 1 13 13 ILE HG12 H 1 1.46 0.020 . 2 . . . . 13 ILE HG12 . 15827 1 74 . 1 1 13 13 ILE HG21 H 1 1.21 0.020 . 1 . . . . 13 ILE HG23 . 15827 1 75 . 1 1 13 13 ILE HG22 H 1 1.21 0.020 . 1 . . . . 13 ILE HG23 . 15827 1 76 . 1 1 13 13 ILE HG23 H 1 1.21 0.020 . 1 . . . . 13 ILE HG23 . 15827 1 77 . 1 1 14 14 GLY H H 1 8.51 0.020 . 1 . . . . 14 GLY H . 15827 1 78 . 1 1 14 14 GLY HA2 H 1 3.94 0.020 . 2 . . . . 14 GLY HA2 . 15827 1 79 . 1 1 14 14 GLY HA3 H 1 3.94 0.020 . 2 . . . . 14 GLY HA3 . 15827 1 80 . 1 1 15 15 ALA H H 1 8.13 0.020 . 1 . . . . 15 ALA H . 15827 1 81 . 1 1 15 15 ALA HA H 1 4.33 0.020 . 1 . . . . 15 ALA HA . 15827 1 82 . 1 1 15 15 ALA HB1 H 1 1.36 0.020 . 1 . . . . 15 ALA HB . 15827 1 83 . 1 1 15 15 ALA HB2 H 1 1.36 0.020 . 1 . . . . 15 ALA HB . 15827 1 84 . 1 1 15 15 ALA HB3 H 1 1.36 0.020 . 1 . . . . 15 ALA HB . 15827 1 85 . 1 1 16 16 VAL H H 1 8.17 0.020 . 1 . . . . 16 VAL H . 15827 1 86 . 1 1 16 16 VAL HA H 1 4.07 0.020 . 1 . . . . 16 VAL HA . 15827 1 87 . 1 1 16 16 VAL HB H 1 2.05 0.020 . 1 . . . . 16 VAL HB . 15827 1 88 . 1 1 16 16 VAL HG11 H 1 0.92 0.020 . 2 . . . . 16 VAL HG1 . 15827 1 89 . 1 1 16 16 VAL HG12 H 1 0.92 0.020 . 2 . . . . 16 VAL HG1 . 15827 1 90 . 1 1 16 16 VAL HG13 H 1 0.92 0.020 . 2 . . . . 16 VAL HG1 . 15827 1 91 . 1 1 16 16 VAL HG21 H 1 0.92 0.020 . 2 . . . . 16 VAL HG2 . 15827 1 92 . 1 1 16 16 VAL HG22 H 1 0.92 0.020 . 2 . . . . 16 VAL HG2 . 15827 1 93 . 1 1 16 16 VAL HG23 H 1 0.92 0.020 . 2 . . . . 16 VAL HG2 . 15827 1 94 . 1 1 17 17 LEU H H 1 8.33 0.020 . 1 . . . . 17 LEU H . 15827 1 95 . 1 1 17 17 LEU HA H 1 4.31 0.020 . 1 . . . . 17 LEU HA . 15827 1 96 . 1 1 17 17 LEU HB3 H 1 1.60 0.020 . 2 . . . . 17 LEU HB3 . 15827 1 97 . 1 1 17 17 LEU HD11 H 1 0.88 0.020 . 2 . . . . 17 LEU HD1 . 15827 1 98 . 1 1 17 17 LEU HD12 H 1 0.88 0.020 . 2 . . . . 17 LEU HD1 . 15827 1 99 . 1 1 17 17 LEU HD13 H 1 0.88 0.020 . 2 . . . . 17 LEU HD1 . 15827 1 100 . 1 1 17 17 LEU HD21 H 1 0.88 0.020 . 2 . . . . 17 LEU HD2 . 15827 1 101 . 1 1 17 17 LEU HD22 H 1 0.88 0.020 . 2 . . . . 17 LEU HD2 . 15827 1 102 . 1 1 17 17 LEU HD23 H 1 0.88 0.020 . 2 . . . . 17 LEU HD2 . 15827 1 103 . 1 1 18 18 LYS H H 1 8.39 0.020 . 1 . . . . 18 LYS H . 15827 1 104 . 1 1 18 18 LYS HA H 1 4.30 0.020 . 1 . . . . 18 LYS HA . 15827 1 105 . 1 1 18 18 LYS HB2 H 1 1.76 0.020 . 2 . . . . 18 LYS HB2 . 15827 1 106 . 1 1 18 18 LYS HB3 H 1 1.76 0.020 . 2 . . . . 18 LYS HB3 . 15827 1 107 . 1 1 18 18 LYS HE3 H 1 3.00 0.020 . 2 . . . . 18 LYS HE3 . 15827 1 108 . 1 1 18 18 LYS HG3 H 1 1.45 0.020 . 2 . . . . 18 LYS HG3 . 15827 1 109 . 1 1 19 19 VAL H H 1 8.20 0.020 . 1 . . . . 19 VAL H . 15827 1 110 . 1 1 19 19 VAL HA H 1 4.09 0.020 . 1 . . . . 19 VAL HA . 15827 1 111 . 1 1 19 19 VAL HB H 1 2.04 0.020 . 1 . . . . 19 VAL HB . 15827 1 112 . 1 1 19 19 VAL HG11 H 1 0.93 0.020 . 2 . . . . 19 VAL HG1 . 15827 1 113 . 1 1 19 19 VAL HG12 H 1 0.93 0.020 . 2 . . . . 19 VAL HG1 . 15827 1 114 . 1 1 19 19 VAL HG13 H 1 0.93 0.020 . 2 . . . . 19 VAL HG1 . 15827 1 115 . 1 1 19 19 VAL HG21 H 1 0.93 0.020 . 2 . . . . 19 VAL HG2 . 15827 1 116 . 1 1 19 19 VAL HG22 H 1 0.93 0.020 . 2 . . . . 19 VAL HG2 . 15827 1 117 . 1 1 19 19 VAL HG23 H 1 0.93 0.020 . 2 . . . . 19 VAL HG2 . 15827 1 118 . 1 1 20 20 LEU H H 1 8.47 0.020 . 1 . . . . 20 LEU H . 15827 1 119 . 1 1 20 20 LEU HA H 1 4.48 0.020 . 1 . . . . 20 LEU HA . 15827 1 120 . 1 1 20 20 LEU HB3 H 1 1.65 0.020 . 2 . . . . 20 LEU HB3 . 15827 1 121 . 1 1 20 20 LEU HD11 H 1 0.90 0.020 . 2 . . . . 20 LEU HD1 . 15827 1 122 . 1 1 20 20 LEU HD12 H 1 0.90 0.020 . 2 . . . . 20 LEU HD1 . 15827 1 123 . 1 1 20 20 LEU HD13 H 1 0.90 0.020 . 2 . . . . 20 LEU HD1 . 15827 1 124 . 1 1 20 20 LEU HD21 H 1 0.90 0.020 . 2 . . . . 20 LEU HD2 . 15827 1 125 . 1 1 20 20 LEU HD22 H 1 0.90 0.020 . 2 . . . . 20 LEU HD2 . 15827 1 126 . 1 1 20 20 LEU HD23 H 1 0.90 0.020 . 2 . . . . 20 LEU HD2 . 15827 1 127 . 1 1 21 21 THR H H 1 8.20 0.020 . 1 . . . . 21 THR H . 15827 1 128 . 1 1 21 21 THR HA H 1 4.43 0.020 . 1 . . . . 21 THR HA . 15827 1 129 . 1 1 21 21 THR HB H 1 4.26 0.020 . 1 . . . . 21 THR HB . 15827 1 130 . 1 1 21 21 THR HG21 H 1 1.21 0.020 . 1 . . . . 21 THR HG2 . 15827 1 131 . 1 1 21 21 THR HG22 H 1 1.21 0.020 . 1 . . . . 21 THR HG2 . 15827 1 132 . 1 1 21 21 THR HG23 H 1 1.21 0.020 . 1 . . . . 21 THR HG2 . 15827 1 133 . 1 1 22 22 THR H H 1 8.14 0.020 . 1 . . . . 22 THR H . 15827 1 134 . 1 1 22 22 THR HA H 1 4.36 0.020 . 1 . . . . 22 THR HA . 15827 1 135 . 1 1 22 22 THR HB H 1 4.25 0.020 . 1 . . . . 22 THR HB . 15827 1 136 . 1 1 22 22 THR HG21 H 1 1.21 0.020 . 1 . . . . 22 THR HG2 . 15827 1 137 . 1 1 22 22 THR HG22 H 1 1.21 0.020 . 1 . . . . 22 THR HG2 . 15827 1 138 . 1 1 22 22 THR HG23 H 1 1.21 0.020 . 1 . . . . 22 THR HG2 . 15827 1 139 . 1 1 23 23 GLY H H 1 8.46 0.020 . 1 . . . . 23 GLY H . 15827 1 140 . 1 1 23 23 GLY HA2 H 1 3.94 0.020 . 2 . . . . 23 GLY HA2 . 15827 1 141 . 1 1 23 23 GLY HA3 H 1 3.94 0.020 . 2 . . . . 23 GLY HA3 . 15827 1 142 . 1 1 24 24 LEU H H 1 8.15 0.020 . 1 . . . . 24 LEU H . 15827 1 143 . 1 1 24 24 LEU HA H 1 4.31 0.020 . 1 . . . . 24 LEU HA . 15827 1 144 . 1 1 24 24 LEU HB3 H 1 1.64 0.020 . 2 . . . . 24 LEU HB3 . 15827 1 145 . 1 1 24 24 LEU HD11 H 1 0.93 0.020 . 2 . . . . 24 LEU HD1 . 15827 1 146 . 1 1 24 24 LEU HD12 H 1 0.93 0.020 . 2 . . . . 24 LEU HD1 . 15827 1 147 . 1 1 24 24 LEU HD13 H 1 0.93 0.020 . 2 . . . . 24 LEU HD1 . 15827 1 148 . 1 1 24 24 LEU HD21 H 1 0.93 0.020 . 2 . . . . 24 LEU HD2 . 15827 1 149 . 1 1 24 24 LEU HD22 H 1 0.93 0.020 . 2 . . . . 24 LEU HD2 . 15827 1 150 . 1 1 24 24 LEU HD23 H 1 0.93 0.020 . 2 . . . . 24 LEU HD2 . 15827 1 stop_ save_