################################### # 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 15292 _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 TOCSY' . . . 15292 1 2 '2D 1H-1H NOESY' . . . 15292 1 3 '2D DQF-COSY' . . . 15292 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 $TOPSPIN . . 15292 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 VAL HA H 1 3.75 0.02 . 1 . . . . 1 VAL HA . 15292 1 2 . 1 1 1 1 VAL HB H 1 2.18 0.02 . 1 . . . . 1 VAL HB . 15292 1 3 . 1 1 1 1 VAL HG11 H 1 1.00 0.02 . 1 . . . . 1 VAL HG1 . 15292 1 4 . 1 1 1 1 VAL HG12 H 1 1.00 0.02 . 1 . . . . 1 VAL HG1 . 15292 1 5 . 1 1 1 1 VAL HG13 H 1 1.00 0.02 . 1 . . . . 1 VAL HG1 . 15292 1 6 . 1 1 2 2 PHE H H 1 8.82 0.02 . 1 . . . . 2 PHE H . 15292 1 7 . 1 1 2 2 PHE HA H 1 4.65 0.02 . 1 . . . . 2 PHE HA . 15292 1 8 . 1 1 2 2 PHE HB3 H 1 3.07 0.02 . 1 . . . . 2 PHE HB3 . 15292 1 9 . 1 1 2 2 PHE HD1 H 1 7.27 0.02 . 1 . . . . 2 PHE HD1 . 15292 1 10 . 1 1 2 2 PHE HE1 H 1 7.36 0.02 . 1 . . . . 2 PHE HE1 . 15292 1 11 . 1 1 3 3 ALA H H 1 8.40 0.02 . 1 . . . . 3 ALA H . 15292 1 12 . 1 1 3 3 ALA HA H 1 4.21 0.02 . 1 . . . . 3 ALA HA . 15292 1 13 . 1 1 3 3 ALA HB1 H 1 1.26 0.02 . 1 . . . . 3 ALA HB . 15292 1 14 . 1 1 3 3 ALA HB2 H 1 1.26 0.02 . 1 . . . . 3 ALA HB . 15292 1 15 . 1 1 3 3 ALA HB3 H 1 1.26 0.02 . 1 . . . . 3 ALA HB . 15292 1 16 . 1 1 4 4 GLU H H 1 8.26 0.02 . 1 . . . . 4 GLU H . 15292 1 17 . 1 1 4 4 GLU HA H 1 4.11 0.02 . 1 . . . . 4 GLU HA . 15292 1 18 . 1 1 4 4 GLU HB2 H 1 1.83 0.02 . 2 . . . . 4 GLU HB2 . 15292 1 19 . 1 1 4 4 GLU HB3 H 1 1.88 0.02 . 2 . . . . 4 GLU HB3 . 15292 1 20 . 1 1 4 4 GLU HG2 H 1 2.11 0.02 . 2 . . . . 4 GLU HG2 . 15292 1 21 . 1 1 4 4 GLU HG3 H 1 2.19 0.02 . 2 . . . . 4 GLU HG3 . 15292 1 22 . 1 1 5 5 PHE H H 1 8.41 0.02 . 1 . . . . 5 PHE H . 15292 1 23 . 1 1 5 5 PHE HA H 1 4.63 0.02 . 1 . . . . 5 PHE HA . 15292 1 24 . 1 1 5 5 PHE HB2 H 1 3.00 0.02 . 2 . . . . 5 PHE HB2 . 15292 1 25 . 1 1 5 5 PHE HB3 H 1 3.09 0.02 . 2 . . . . 5 PHE HB3 . 15292 1 26 . 1 1 5 5 PHE HD1 H 1 7.23 0.02 . 1 . . . . 5 PHE HD1 . 15292 1 27 . 1 1 5 5 PHE HE1 H 1 7.32 0.02 . 1 . . . . 5 PHE HE1 . 15292 1 28 . 1 1 6 6 LEU H H 1 8.21 0.02 . 1 . . . . 6 LEU H . 15292 1 29 . 1 1 6 6 LEU HA H 1 4.59 0.02 . 1 . . . . 6 LEU HA . 15292 1 30 . 1 1 6 6 LEU HB3 H 1 1.55 0.02 . 1 . . . . 6 LEU HB3 . 15292 1 31 . 1 1 6 6 LEU HD21 H 1 0.89 0.02 . 1 . . . . 6 LEU HD2 . 15292 1 32 . 1 1 6 6 LEU HD22 H 1 0.89 0.02 . 1 . . . . 6 LEU HD2 . 15292 1 33 . 1 1 6 6 LEU HD23 H 1 0.89 0.02 . 1 . . . . 6 LEU HD2 . 15292 1 34 . 1 1 6 6 LEU HG H 1 1.50 0.02 . 1 . . . . 6 LEU HG . 15292 1 35 . 1 1 7 7 PRO HA H 1 4.30 0.02 . 1 . . . . 7 PRO HA . 15292 1 36 . 1 1 7 7 PRO HB2 H 1 1.75 0.02 . 2 . . . . 7 PRO HB2 . 15292 1 37 . 1 1 7 7 PRO HB3 H 1 2.21 0.02 . 2 . . . . 7 PRO HB3 . 15292 1 38 . 1 1 7 7 PRO HD2 H 1 3.58 0.02 . 2 . . . . 7 PRO HD2 . 15292 1 39 . 1 1 7 7 PRO HD3 H 1 3.69 0.02 . 2 . . . . 7 PRO HD3 . 15292 1 40 . 1 1 7 7 PRO HG3 H 1 1.97 0.02 . 1 . . . . 7 PRO HG3 . 15292 1 41 . 1 1 8 8 LEU H H 1 8.36 0.02 . 1 . . . . 8 LEU H . 15292 1 42 . 1 1 8 8 LEU HA H 1 4.20 0.02 . 1 . . . . 8 LEU HA . 15292 1 43 . 1 1 8 8 LEU HB3 H 1 1.56 0.02 . 1 . . . . 8 LEU HB3 . 15292 1 44 . 1 1 8 8 LEU HD11 H 1 0.83 0.02 . 1 . . . . 8 LEU HD1 . 15292 1 45 . 1 1 8 8 LEU HD12 H 1 0.83 0.02 . 1 . . . . 8 LEU HD1 . 15292 1 46 . 1 1 8 8 LEU HD13 H 1 0.83 0.02 . 1 . . . . 8 LEU HD1 . 15292 1 47 . 1 1 8 8 LEU HD21 H 1 0.89 0.02 . 1 . . . . 8 LEU HD2 . 15292 1 48 . 1 1 8 8 LEU HD22 H 1 0.89 0.02 . 1 . . . . 8 LEU HD2 . 15292 1 49 . 1 1 8 8 LEU HD23 H 1 0.89 0.02 . 1 . . . . 8 LEU HD2 . 15292 1 50 . 1 1 8 8 LEU HG H 1 1.41 0.02 . 1 . . . . 8 LEU HG . 15292 1 51 . 1 1 9 9 PHE H H 1 8.25 0.02 . 1 . . . . 9 PHE H . 15292 1 52 . 1 1 9 9 PHE HA H 1 4.62 0.02 . 1 . . . . 9 PHE HA . 15292 1 53 . 1 1 9 9 PHE HB2 H 1 3.02 0.02 . 2 . . . . 9 PHE HB2 . 15292 1 54 . 1 1 9 9 PHE HB3 H 1 3.12 0.02 . 2 . . . . 9 PHE HB3 . 15292 1 55 . 1 1 9 9 PHE HD1 H 1 7.22 0.02 . 1 . . . . 9 PHE HD1 . 15292 1 56 . 1 1 9 9 PHE HE1 H 1 7.32 0.02 . 1 . . . . 9 PHE HE1 . 15292 1 57 . 1 1 10 10 SER H H 1 8.18 0.02 . 1 . . . . 10 SER H . 15292 1 58 . 1 1 10 10 SER HA H 1 4.36 0.02 . 1 . . . . 10 SER HA . 15292 1 59 . 1 1 10 10 SER HB2 H 1 3.73 0.02 . 2 . . . . 10 SER HB2 . 15292 1 60 . 1 1 10 10 SER HB3 H 1 3.82 0.02 . 2 . . . . 10 SER HB3 . 15292 1 61 . 1 1 11 11 LYS H H 1 8.4 0.02 . 1 . . . . 11 LYS H . 15292 1 62 . 1 1 11 11 LYS HA H 1 4.14 0.02 . 1 . . . . 11 LYS HA . 15292 1 63 . 1 1 11 11 LYS HB2 H 1 1.83 0.02 . 2 . . . . 11 LYS HB2 . 15292 1 64 . 1 1 11 11 LYS HB3 H 1 1.88 0.02 . 2 . . . . 11 LYS HB3 . 15292 1 65 . 1 1 11 11 LYS HD3 H 1 1.57 0.02 . 1 . . . . 11 LYS HD3 . 15292 1 66 . 1 1 11 11 LYS HE3 H 1 2.92 0.02 . 1 . . . . 11 LYS HE3 . 15292 1 67 . 1 1 11 11 LYS HG3 H 1 1.14 0.02 . 1 . . . . 11 LYS HG3 . 15292 1 68 . 1 1 11 11 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 11 LYS HZ . 15292 1 69 . 1 1 11 11 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 11 LYS HZ . 15292 1 70 . 1 1 11 11 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 11 LYS HZ . 15292 1 71 . 1 1 12 12 PHE H H 1 8.20 0.02 . 1 . . . . 12 PHE H . 15292 1 72 . 1 1 12 12 PHE HA H 1 4.72 0.02 . 1 . . . . 12 PHE HA . 15292 1 73 . 1 1 12 12 PHE HB2 H 1 2.92 0.02 . 2 . . . . 12 PHE HB2 . 15292 1 74 . 1 1 12 12 PHE HB3 H 1 3.26 0.02 . 2 . . . . 12 PHE HB3 . 15292 1 75 . 1 1 12 12 PHE HD1 H 1 7.26 0.02 . 1 . . . . 12 PHE HD1 . 15292 1 76 . 1 1 12 12 PHE HE1 H 1 7.36 0.02 . 1 . . . . 12 PHE HE1 . 15292 1 77 . 1 1 13 13 GLY H H 1 8.12 0.02 . 1 . . . . 13 GLY H . 15292 1 78 . 1 1 13 13 GLY HA2 H 1 4.12 0.02 . 2 . . . . 13 GLY HA2 . 15292 1 79 . 1 1 13 13 GLY HA3 H 1 4.19 0.02 . 2 . . . . 13 GLY HA3 . 15292 1 80 . 1 1 14 14 DSE H H 1 3.08 0.02 . 1 . . . . 14 DSE H . 15292 1 81 . 1 1 14 14 DSE HA H 1 4.92 0.02 . 1 . . . . 14 DSE HA . 15292 1 82 . 1 1 14 14 DSE HB2 H 1 3.95 0.02 . 2 . . . . 14 DSE HB2 . 15292 1 83 . 1 1 14 14 DSE HB3 H 1 4.03 0.02 . 2 . . . . 14 DSE HB3 . 15292 1 84 . 1 1 15 15 ARG H H 1 8.44 0.02 . 1 . . . . 15 ARG H . 15292 1 85 . 1 1 15 15 ARG HA H 1 4.3 0.02 . 1 . . . . 15 ARG HA . 15292 1 86 . 1 1 15 15 ARG HB2 H 1 1.73 0.02 . 2 . . . . 15 ARG HB2 . 15292 1 87 . 1 1 15 15 ARG HB3 H 1 1.83 0.02 . 2 . . . . 15 ARG HB3 . 15292 1 88 . 1 1 15 15 ARG HD3 H 1 3.16 0.02 . 1 . . . . 15 ARG HD3 . 15292 1 89 . 1 1 15 15 ARG HE H 1 7.23 0.02 . 1 . . . . 15 ARG HE . 15292 1 90 . 1 1 15 15 ARG HG3 H 1 1.59 0.02 . 1 . . . . 15 ARG HG3 . 15292 1 91 . 1 1 16 16 MET H H 1 8.50 0.02 . 1 . . . . 16 MET H . 15292 1 92 . 1 1 16 16 MET HA H 1 4.41 0.02 . 1 . . . . 16 MET HA . 15292 1 93 . 1 1 16 16 MET HB3 H 1 1.97 0.02 . 1 . . . . 16 MET HB3 . 15292 1 94 . 1 1 16 16 MET HG2 H 1 2.47 0.02 . 2 . . . . 16 MET HG2 . 15292 1 95 . 1 1 16 16 MET HG3 H 1 2.56 0.02 . 2 . . . . 16 MET HG3 . 15292 1 96 . 1 1 17 17 HIS H H 1 8.70 0.02 . 1 . . . . 17 HIS H . 15292 1 97 . 1 1 17 17 HIS HA H 1 4.70 0.02 . 1 . . . . 17 HIS HA . 15292 1 98 . 1 1 17 17 HIS HB2 H 1 3.12 0.02 . 2 . . . . 17 HIS HB2 . 15292 1 99 . 1 1 17 17 HIS HB3 H 1 3.21 0.02 . 2 . . . . 17 HIS HB3 . 15292 1 100 . 1 1 17 17 HIS HD2 H 1 7.25 0.02 . 1 . . . . 17 HIS HD2 . 15292 1 101 . 1 1 17 17 HIS HE1 H 1 8.58 0.02 . 1 . . . . 17 HIS HE1 . 15292 1 102 . 1 1 18 18 ILE H H 1 8.37 0.02 . 1 . . . . 18 ILE H . 15292 1 103 . 1 1 18 18 ILE HA H 1 4.11 0.02 . 1 . . . . 18 ILE HA . 15292 1 104 . 1 1 18 18 ILE HB H 1 1.81 0.02 . 1 . . . . 18 ILE HB . 15292 1 105 . 1 1 18 18 ILE HD11 H 1 0.83 0.02 . 1 . . . . 18 ILE HD1 . 15292 1 106 . 1 1 18 18 ILE HD12 H 1 0.83 0.02 . 1 . . . . 18 ILE HD1 . 15292 1 107 . 1 1 18 18 ILE HD13 H 1 0.83 0.02 . 1 . . . . 18 ILE HD1 . 15292 1 108 . 1 1 18 18 ILE HG12 H 1 1.15 0.02 . 1 . . . . 18 ILE HG12 . 15292 1 109 . 1 1 18 18 ILE HG13 H 1 1.43 0.02 . 1 . . . . 18 ILE HG13 . 15292 1 110 . 1 1 18 18 ILE HG21 H 1 0.88 0.02 . 1 . . . . 18 ILE HG2 . 15292 1 111 . 1 1 18 18 ILE HG22 H 1 0.88 0.02 . 1 . . . . 18 ILE HG2 . 15292 1 112 . 1 1 18 18 ILE HG23 H 1 0.88 0.02 . 1 . . . . 18 ILE HG2 . 15292 1 113 . 1 1 19 19 LEU H H 1 8.54 0.02 . 1 . . . . 19 LEU H . 15292 1 114 . 1 1 19 19 LEU HA H 1 4.38 0.02 . 1 . . . . 19 LEU HA . 15292 1 115 . 1 1 19 19 LEU HB3 H 1 1.62 0.02 . 1 . . . . 19 LEU HB3 . 15292 1 116 . 1 1 19 19 LEU HD11 H 1 0.87 0.02 . 1 . . . . 19 LEU HD1 . 15292 1 117 . 1 1 19 19 LEU HD12 H 1 0.87 0.02 . 1 . . . . 19 LEU HD1 . 15292 1 118 . 1 1 19 19 LEU HD13 H 1 0.87 0.02 . 1 . . . . 19 LEU HD1 . 15292 1 119 . 1 1 19 19 LEU HD21 H 1 0.93 0.02 . 1 . . . . 19 LEU HD2 . 15292 1 120 . 1 1 19 19 LEU HD22 H 1 0.93 0.02 . 1 . . . . 19 LEU HD2 . 15292 1 121 . 1 1 19 19 LEU HD23 H 1 0.93 0.02 . 1 . . . . 19 LEU HD2 . 15292 1 122 . 1 1 20 20 LYS H H 1 7.99 0.02 . 1 . . . . 20 LYS H . 15292 1 123 . 1 1 20 20 LYS HA H 1 4.14 0.02 . 1 . . . . 20 LYS HA . 15292 1 124 . 1 1 20 20 LYS HB2 H 1 1.71 0.02 . 2 . . . . 20 LYS HB2 . 15292 1 125 . 1 1 20 20 LYS HB3 H 1 1.79 0.02 . 2 . . . . 20 LYS HB3 . 15292 1 126 . 1 1 20 20 LYS HD3 H 1 1.66 0.02 . 1 . . . . 20 LYS HD3 . 15292 1 127 . 1 1 20 20 LYS HE3 H 1 2.98 0.02 . 1 . . . . 20 LYS HE3 . 15292 1 128 . 1 1 20 20 LYS HG3 H 1 1.38 0.02 . 1 . . . . 20 LYS HG3 . 15292 1 129 . 1 1 20 20 LYS HZ1 H 1 7.59 0.02 . 1 . . . . 20 LYS HZ . 15292 1 130 . 1 1 20 20 LYS HZ2 H 1 7.59 0.02 . 1 . . . . 20 LYS HZ . 15292 1 131 . 1 1 20 20 LYS HZ3 H 1 7.59 0.02 . 1 . . . . 20 LYS HZ . 15292 1 stop_ save_