################################### # 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 19437 _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' . . . 19437 1 2 '2D 1H-1H NOESY' . . . 19437 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 ASP HA H 1 4.27 . . 1 . . . A 1 ASP HA . 19437 1 2 . 1 1 1 1 ASP HB2 H 1 2.88 . . . . . . A 1 ASP HB2 . 19437 1 3 . 1 1 2 2 ALA H H 1 8.69 . . 1 . . . A 2 ALA H . 19437 1 4 . 1 1 2 2 ALA HA H 1 4.37 . . 1 . . . A 2 ALA HA . 19437 1 5 . 1 1 2 2 ALA HB1 H 1 1.40 . . 1 . . . A 2 ALA HB1 . 19437 1 6 . 1 1 2 2 ALA HB2 H 1 1.40 . . 1 . . . A 2 ALA HB2 . 19437 1 7 . 1 1 2 2 ALA HB3 H 1 1.40 . . 1 . . . A 2 ALA HB3 . 19437 1 8 . 1 1 3 3 GLY H H 1 8.34 . . 1 . . . A 3 GLY H . 19437 1 9 . 1 1 3 3 GLY HA2 H 1 3.90 . . . . . . A 3 GLY HA2 . 19437 1 10 . 1 1 4 4 HIS H H 1 8.34 . . 1 . . . A 4 HIS H . 19437 1 11 . 1 1 4 4 HIS HA H 1 4.75 . . 1 . . . A 4 HIS HA . 19437 1 12 . 1 1 4 4 HIS HB2 H 1 3.36 . . . . . . A 4 HIS HB2 . 19437 1 13 . 1 1 4 4 HIS HB3 H 1 3.18 . . . . . . A 4 HIS HB3 . 19437 1 14 . 1 1 4 4 HIS HE1 H 1 7.30 . . 1 . . . A 4 HIS HE1 . 19437 1 15 . 1 1 5 5 GLY H H 1 8.52 . . 1 . . . A 5 GLY H . 19437 1 16 . 1 1 5 5 GLY HA2 H 1 3.96 . . . . . . A 5 GLY HA2 . 19437 1 17 . 1 1 6 6 GLN H H 1 8.28 . . 1 . . . A 6 GLN H . 19437 1 18 . 1 1 6 6 GLN HA H 1 4.37 . . 1 . . . A 6 GLN HA . 19437 1 19 . 1 1 6 6 GLN HB2 H 1 1.96 . . . . . . A 6 GLN HB2 . 19437 1 20 . 1 1 6 6 GLN HB3 H 1 2.07 . . . . . . A 6 GLN HB3 . 19437 1 21 . 1 1 6 6 GLN HG2 H 1 2.35 . . . . . . A 6 GLN HG2 . 19437 1 22 . 1 1 6 6 GLN HE22 H 1 6.83 . . . . . . A 6 GLN HE22 . 19437 1 23 . 1 1 7 7 ILE H H 1 8.23 . . 1 . . . A 7 ILE H . 19437 1 24 . 1 1 7 7 ILE HA H 1 4.17 . . 1 . . . A 7 ILE HA . 19437 1 25 . 1 1 7 7 ILE HB H 1 1.85 . . 1 . . . A 7 ILE HB . 19437 1 26 . 1 1 7 7 ILE HG12 H 1 1.43 . . . . . . A 7 ILE HG12 . 19437 1 27 . 1 1 7 7 ILE HG13 H 1 1.19 . . . . . . A 7 ILE HG13 . 19437 1 28 . 1 1 7 7 ILE HD11 H 1 0.84 . . 1 . . . A 7 ILE HD11 . 19437 1 29 . 1 1 7 7 ILE HD12 H 1 0.84 . . 1 . . . A 7 ILE HD12 . 19437 1 30 . 1 1 7 7 ILE HD13 H 1 0.84 . . 1 . . . A 7 ILE HD13 . 19437 1 31 . 1 1 8 8 SER H H 1 8.30 . . 1 . . . A 8 SER H . 19437 1 32 . 1 1 8 8 SER HA H 1 4.41 . . 1 . . . A 8 SER HA . 19437 1 33 . 1 1 8 8 SER HB2 H 1 3.81 . . . . . . A 8 SER HB2 . 19437 1 34 . 1 1 9 9 HIS H H 1 8.55 . . 1 . . . A 9 HIS H . 19437 1 35 . 1 1 9 9 HIS HA H 1 4.74 . . 1 . . . A 9 HIS HA . 19437 1 36 . 1 1 9 9 HIS HB2 H 1 3.31 . . . . . . A 9 HIS HB2 . 19437 1 37 . 1 1 9 9 HIS HB3 H 1 3.15 . . . . . . A 9 HIS HB3 . 19437 1 38 . 1 1 9 9 HIS HE1 H 1 7.27 . . 1 . . . A 9 HIS HE1 . 19437 1 39 . 1 1 10 10 LYS H H 1 8.26 . . 1 . . . A 10 LYS H . 19437 1 40 . 1 1 10 10 LYS HA H 1 4.28 . . 1 . . . A 10 LYS HA . 19437 1 41 . 1 1 10 10 LYS HB2 H 1 1.76 . . . . . . A 10 LYS HB2 . 19437 1 42 . 1 1 10 10 LYS HG2 H 1 1.39 . . . . . . A 10 LYS HG2 . 19437 1 43 . 1 1 10 10 LYS HD2 H 1 1.68 . . . . . . A 10 LYS HD2 . 19437 1 44 . 1 1 10 10 LYS HE2 H 1 2.98 . . . . . . A 10 LYS HE2 . 19437 1 45 . 1 1 10 10 LYS HZ1 H 1 7.59 . . 1 . . . A 10 LYS HZ1 . 19437 1 46 . 1 1 10 10 LYS HZ2 H 1 7.59 . . 1 . . . A 10 LYS QZ . 19437 1 47 . 1 1 10 10 LYS HZ3 H 1 7.59 . . 1 . . . A 10 LYS HZ3 . 19437 1 48 . 1 1 11 11 ARG H H 1 8.37 . . 1 . . . A 11 ARG H . 19437 1 49 . 1 1 11 11 ARG HA H 1 4.30 . . 1 . . . A 11 ARG HA . 19437 1 50 . 1 1 11 11 ARG HB2 H 1 1.76 . . . . . . A 11 ARG HB2 . 19437 1 51 . 1 1 11 11 ARG HG2 H 1 1.63 . . . . . . A 11 ARG HG2 . 19437 1 52 . 1 1 11 11 ARG HD2 H 1 3.18 . . . . . . A 11 ARG HD2 . 19437 1 53 . 1 1 11 11 ARG HE H 1 7.29 . . 1 . . . A 11 ARG HE . 19437 1 54 . 1 1 12 12 HIS H H 1 8.57 . . 1 . . . A 12 HIS H . 19437 1 55 . 1 1 12 12 HIS HA H 1 4.75 . . 1 . . . A 12 HIS HA . 19437 1 56 . 1 1 12 12 HIS HB2 H 1 3.30 . . . . . . A 12 HIS HB2 . 19437 1 57 . 1 1 12 12 HIS HB3 H 1 3.18 . . . . . . A 12 HIS HB3 . 19437 1 58 . 1 1 12 12 HIS HD1 H 1 7.30 . . 1 . . . A 12 HIS HD1 . 19437 1 59 . 1 1 13 13 LYS H H 1 8.65 . . 1 . . . A 13 LYS H . 19437 1 60 . 1 1 13 13 LYS HA H 1 4.34 . . 1 . . . A 13 LYS HA . 19437 1 61 . 1 1 13 13 LYS HB2 H 1 1.81 . . . . . . A 13 LYS HB2 . 19437 1 62 . 1 1 13 13 LYS HG2 H 1 1.46 . . . . . . A 13 LYS HG2 . 19437 1 63 . 1 1 13 13 LYS HD2 H 1 1.69 . . . . . . A 13 LYS HD2 . 19437 1 64 . 1 1 13 13 LYS HE2 H 1 2.99 . . . . . . A 13 LYS HE2 . 19437 1 65 . 1 1 13 13 LYS HZ1 H 1 7.62 . . 1 . . . A 13 LYS HZ1 . 19437 1 66 . 1 1 13 13 LYS HZ2 H 1 7.62 . . 1 . . . A 13 LYS QZ . 19437 1 67 . 1 1 13 13 LYS HZ3 H 1 7.62 . . 1 . . . A 13 LYS HZ3 . 19437 1 68 . 1 1 14 14 THR H H 1 8.19 . . 1 . . . A 14 THR H . 19437 1 69 . 1 1 14 14 THR HA H 1 4.30 . . 1 . . . A 14 THR HA . 19437 1 70 . 1 1 14 14 THR HB H 1 4.22 . . 1 . . . A 14 THR HB . 19437 1 71 . 1 1 14 14 THR HG21 H 1 1.21 . . 1 . . . A 14 THR HG21 . 19437 1 72 . 1 1 14 14 THR HG22 H 1 1.21 . . 1 . . . A 14 THR HG22 . 19437 1 73 . 1 1 14 14 THR HG23 H 1 1.21 . . 1 . . . A 14 THR HG23 . 19437 1 74 . 1 1 15 15 ASP H H 1 8.37 . . 1 . . . A 15 ASP H . 19437 1 75 . 1 1 15 15 ASP HA H 1 4.66 . . 1 . . . A 15 ASP HA . 19437 1 76 . 1 1 15 15 ASP HB2 H 1 2.80 . . . . . . A 15 ASP HB2 . 19437 1 77 . 1 1 16 16 SER H H 1 8.09 . . 1 . . . A 16 SER H . 19437 1 78 . 1 1 16 16 SER HA H 1 4.43 . . 1 . . . A 16 SER HA . 19437 1 79 . 1 1 16 16 SER HB2 H 1 3.86 . . . . . . A 16 SER HB2 . 19437 1 80 . 1 1 16 16 SER HB3 H 1 3.77 . . . . . . A 16 SER HB3 . 19437 1 81 . 1 1 17 17 PHE H H 1 8.52 . . 1 . . . A 17 PHE H . 19437 1 82 . 1 1 17 17 PHE HA H 1 4.45 . . 1 . . . A 17 PHE HA . 19437 1 83 . 1 1 17 17 PHE HB2 H 1 3.15 . . . . . . A 17 PHE HB2 . 19437 1 84 . 1 1 17 17 PHE HZ H 1 7.21 . . 1 . . . A 17 PHE HZ . 19437 1 85 . 1 1 18 18 VAL H H 1 7.93 . . 1 . . . A 18 VAL H . 19437 1 86 . 1 1 18 18 VAL HA H 1 3.85 . . 1 . . . A 18 VAL HA . 19437 1 87 . 1 1 18 18 VAL HB H 1 2.10 . . 1 . . . A 18 VAL HB . 19437 1 88 . 1 1 18 18 VAL HG11 H 1 0.98 . . . . . . A 18 VAL HG11 . 19437 1 89 . 1 1 18 18 VAL HG12 H 1 0.98 . . . . . . A 18 VAL HG12 . 19437 1 90 . 1 1 18 18 VAL HG13 H 1 0.98 . . . . . . A 18 VAL HG13 . 19437 1 91 . 1 1 19 19 GLY H H 1 8.22 . . 1 . . . A 19 GLY H . 19437 1 92 . 1 1 19 19 GLY HA2 H 1 3.92 . . . . . . A 19 GLY HA2 . 19437 1 93 . 1 1 20 20 LEU H H 1 7.85 . . 1 . . . A 20 LEU H . 19437 1 94 . 1 1 20 20 LEU HA H 1 4.22 . . 1 . . . A 20 LEU HA . 19437 1 95 . 1 1 20 20 LEU HB2 H 1 1.81 . . . . . . A 20 LEU HB2 . 19437 1 96 . 1 1 20 20 LEU HB3 H 1 1.60 . . . . . . A 20 LEU HB3 . 19437 1 97 . 1 1 20 20 LEU HD11 H 1 0.90 . . . . . . A 20 LEU HD11 . 19437 1 98 . 1 1 20 20 LEU HD12 H 1 0.90 . . . . . . A 20 LEU HD12 . 19437 1 99 . 1 1 20 20 LEU HD13 H 1 0.90 . . . . . . A 20 LEU HD13 . 19437 1 100 . 1 1 21 21 MET H H 1 7.84 . . 1 . . . A 21 MET H . 19437 1 101 . 1 1 21 21 MET HA H 1 4.36 . . 1 . . . A 21 MET HA . 19437 1 102 . 1 1 21 21 MET HB2 H 1 2.05 . . . . . . A 21 MET HB2 . 19437 1 103 . 1 1 21 21 MET HB3 H 1 2.11 . . . . . . A 21 MET HB3 . 19437 1 104 . 1 1 21 21 MET HG2 H 1 2.57 . . . . . . A 21 MET HG2 . 19437 1 105 . 1 1 21 21 MET HG3 H 1 2.46 . . . . . . A 21 MET HG3 . 19437 1 stop_ save_