################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30270 _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 $chem_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 DQF-COSY; 2D 1H-1H TOCSY; 2D 1H-1H NOESY' . . . 30270 1 2 '2D 1H-1H TOCSY' . . . 30270 1 3 '2D 1H-1H TOCSY' . . . 30270 1 4 '2D 1H-1H TOCSY' . . . 30270 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.Ambiguity_set_ID _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 ASN H H 1 8.410 0.02 . 1 . . . . A 1 ASN H1 . 30270 1 2 . 1 1 1 1 ASN HA H 1 4.600 0.02 . 1 . . . . A 1 ASN HA . 30270 1 3 . 1 1 1 1 ASN HB2 H 1 2.640 0.02 . 2 . . . . A 1 ASN HB2 . 30270 1 4 . 1 1 1 1 ASN HB3 H 1 2.550 0.02 . 2 . . . . A 1 ASN HB3 . 30270 1 5 . 1 1 1 1 ASN HD21 H 1 7.880 0.02 . 1 . . . . A 1 ASN HD21 . 30270 1 6 . 1 1 1 1 ASN HD22 H 1 7.105 0.02 . 1 . . . . A 1 ASN HD22 . 30270 1 7 . 1 1 2 2 VAL H H 1 7.880 0.02 . 1 . . . . A 2 VAL H . 30270 1 8 . 1 1 2 2 VAL HA H 1 3.790 0.02 . 1 . . . . A 2 VAL HA . 30270 1 9 . 1 1 2 2 VAL HB H 1 1.910 0.02 . 1 . . . . A 2 VAL HB . 30270 1 10 . 1 1 2 2 VAL HG11 H 1 0.750 0.02 . 1 . . . . A 2 VAL HG11 . 30270 1 11 . 1 1 2 2 VAL HG12 H 1 0.750 0.02 . 1 . . . . A 2 VAL HG12 . 30270 1 12 . 1 1 2 2 VAL HG13 H 1 0.750 0.02 . 1 . . . . A 2 VAL HG13 . 30270 1 13 . 1 1 3 3 HIS H H 1 8.330 0.02 . 1 . . . . A 3 HIS H . 30270 1 14 . 1 1 3 3 HIS HA H 1 4.520 0.02 . 1 . . . . A 3 HIS HA . 30270 1 15 . 1 1 3 3 HIS HB2 H 1 3.018 0.02 . 1 . . . . A 3 HIS HB2 . 30270 1 16 . 1 1 3 3 HIS HB3 H 1 3.114 0.02 . 1 . . . . A 3 HIS HB3 . 30270 1 17 . 1 1 3 3 HIS HD2 H 1 7.103 0.02 . 1 . . . . A 3 HIS HD2 . 30270 1 18 . 1 1 4 4 THR H H 1 7.745 0.02 . 1 . . . . A 4 THR H . 30270 1 19 . 1 1 4 4 THR HA H 1 4.140 0.02 . 1 . . . . A 4 THR HA . 30270 1 20 . 1 1 4 4 THR HB H 1 3.991 0.02 . 1 . . . . A 4 THR HB . 30270 1 21 . 1 1 4 4 THR HG21 H 1 1.303 0.02 . 1 . . . . A 4 THR HG1 . 30270 1 22 . 1 1 4 4 THR HG22 H 1 1.303 0.02 . 1 . . . . A 4 THR HG1 . 30270 1 23 . 1 1 4 4 THR HG23 H 1 1.303 0.02 . 1 . . . . A 4 THR HG1 . 30270 1 24 . 1 1 5 5 PHE H H 1 7.995 0.02 . 1 . . . . A 5 PHE H . 30270 1 25 . 1 1 5 5 PHE HA H 1 4.417 0.02 . 1 . . . . A 5 PHE HA . 30270 1 26 . 1 1 5 5 PHE HB2 H 1 2.902 0.02 . 1 . . . . A 5 PHE HB2 . 30270 1 27 . 1 1 5 5 PHE HB3 H 1 2.980 0.02 . 1 . . . . A 5 PHE HB3 . 30270 1 28 . 1 1 5 5 PHE HD1 H 1 7.402 0.02 . 3 . . . . A 5 PHE HD1 . 30270 1 29 . 1 1 5 5 PHE HD2 H 1 7.134 0.02 . 3 . . . . A 5 PHE HD2 . 30270 1 30 . 1 1 5 5 PHE HE1 H 1 7.074 0.02 . 3 . . . . A 5 PHE HE1 . 30270 1 31 . 1 1 5 5 PHE HE2 H 1 7.074 0.02 . 3 . . . . A 5 PHE HE2 . 30270 1 32 . 1 1 6 6 ARG H H 1 8.059 0.02 . 1 . . . . A 6 ARG H . 30270 1 33 . 1 1 6 6 ARG HA H 1 4.095 0.02 . 1 . . . . A 6 ARG HA . 30270 1 34 . 1 1 6 6 ARG HB2 H 1 1.677 0.02 . 2 . . . . A 6 ARG HB2 . 30270 1 35 . 1 1 6 6 ARG HB3 H 1 1.677 0.02 . 2 . . . . A 6 ARG HB3 . 30270 1 36 . 1 1 6 6 ARG HG2 H 1 1.535 0.02 . 2 . . . . A 6 ARG HG2 . 30270 1 37 . 1 1 6 6 ARG HG3 H 1 1.535 0.02 . 2 . . . . A 6 ARG HG3 . 30270 1 38 . 1 1 6 6 ARG HD2 H 1 2.990 0.02 . 2 . . . . A 6 ARG HD2 . 30270 1 39 . 1 1 6 6 ARG HD3 H 1 2.990 0.02 . 2 . . . . A 6 ARG HD3 . 30270 1 40 . 1 1 6 6 ARG HH11 H 1 7.086 0.02 . 2 . . . . A 6 ARG HH11 . 30270 1 41 . 1 1 6 6 ARG HH12 H 1 7.086 0.02 . 2 . . . . A 6 ARG HH12 . 30270 1 42 . 1 1 7 7 GLY H H 1 7.404 0.02 . 1 . . . . A 7 GLY H . 30270 1 43 . 1 1 7 7 GLY HA2 H 1 3.701 0.02 . 2 . . . . A 7 GLY HA2 . 30270 1 44 . 1 1 7 7 GLY HA3 H 1 3.701 0.02 . 2 . . . . A 7 GLY HA3 . 30270 1 45 . 1 1 8 8 ILE H H 1 7.746 0.02 . 1 . . . . A 8 ILE H . 30270 1 46 . 1 1 8 8 ILE HA H 1 3.980 0.02 . 1 . . . . A 8 ILE HA . 30270 1 47 . 1 1 8 8 ILE HB H 1 1.701 0.02 . 1 . . . . A 8 ILE HB . 30270 1 48 . 1 1 8 8 ILE HG12 H 1 0.988 0.02 . 1 . . . . A 8 ILE HG12 . 30270 1 49 . 1 1 8 8 ILE HG13 H 1 1.316 0.02 . 1 . . . . A 8 ILE HG13 . 30270 1 50 . 1 1 8 8 ILE HD11 H 1 0.732 0.02 . 1 . . . . A 8 ILE HD11 . 30270 1 51 . 1 1 8 8 ILE HD12 H 1 0.732 0.02 . 1 . . . . A 8 ILE HD12 . 30270 1 52 . 1 1 8 8 ILE HD13 H 1 0.732 0.02 . 1 . . . . A 8 ILE HD13 . 30270 1 53 . 1 1 9 9 ASN H H 1 8.241 0.02 . 1 . . . . A 9 ASN H . 30270 1 54 . 1 1 9 9 ASN HA H 1 4.532 0.02 . 1 . . . . A 9 ASN HA . 30270 1 55 . 1 1 9 9 ASN HB2 H 1 2.670 0.02 . 2 . . . . A 9 ASN HB2 . 30270 1 56 . 1 1 9 9 ASN HB3 H 1 2.593 0.02 . 2 . . . . A 9 ASN HB3 . 30270 1 57 . 1 1 9 9 ASN HD21 H 1 7.756 0.02 . 1 . . . . A 9 ASN HD21 . 30270 1 58 . 1 1 9 9 ASN HD22 H 1 7.102 0.02 . 1 . . . . A 9 ASN HD22 . 30270 1 59 . 1 1 10 10 GLY H H 1 8.103 0.02 . 1 . . . . A 10 GLY H . 30270 1 60 . 1 1 10 10 GLY HA2 H 1 3.723 0.02 . 1 . . . . A 10 GLY HA2 . 30270 1 61 . 1 1 10 10 GLY HA3 H 1 3.723 0.02 . 1 . . . . A 10 GLY HA3 . 30270 1 62 . 1 1 11 11 HIS H H 1 7.997 0.02 . 1 . . . . A 11 HIS H . 30270 1 63 . 1 1 11 11 HIS HA H 1 4.416 0.02 . 1 . . . . A 11 HIS HA . 30270 1 64 . 1 1 11 11 HIS HB2 H 1 2.880 0.02 . 1 . . . . A 11 HIS HB2 . 30270 1 65 . 1 1 11 11 HIS HB3 H 1 2.946 0.02 . 1 . . . . A 11 HIS HB3 . 30270 1 66 . 1 1 11 11 HIS HD2 H 1 7.135 0.02 . 1 . . . . A 11 HIS HD2 . 30270 1 67 . 1 1 11 11 HIS HE1 H 1 7.401 0.02 . 1 . . . . A 11 HIS HE1 . 30270 1 68 . 1 1 12 12 ASN H H 1 8.279 0.02 . 1 . . . . A 12 ASN H . 30270 1 69 . 1 1 12 12 ASN HA H 1 4.609 0.02 . 1 . . . . A 12 ASN HA . 30270 1 70 . 1 1 12 12 ASN HB2 H 1 2.600 0.02 . 2 . . . . A 12 ASN HB2 . 30270 1 71 . 1 1 12 12 ASN HB3 H 1 2.700 0.02 . 2 . . . . A 12 ASN HB3 . 30270 1 72 . 1 1 12 12 ASN HD21 H 1 7.099 0.02 . 1 . . . . A 12 ASN HD21 . 30270 1 73 . 1 1 13 13 SER H H 1 8.239 0.02 . 1 . . . . A 13 SER H . 30270 1 74 . 1 1 13 13 SER HA H 1 4.320 0.02 . 1 . . . . A 13 SER HA . 30270 1 75 . 1 1 13 13 SER HB2 H 1 3.723 0.02 . 1 . . . . A 13 SER HB2 . 30270 1 76 . 1 1 13 13 SER HB3 H 1 3.806 0.02 . 1 . . . . A 13 SER HB3 . 30270 1 77 . 1 1 14 14 SER H H 1 8.186 0.02 . 1 . . . . A 14 SER H . 30270 1 78 . 1 1 14 14 SER HA H 1 4.330 0.02 . 1 . . . . A 14 SER HA . 30270 1 79 . 1 1 14 14 SER HB2 H 1 3.716 0.02 . 1 . . . . A 14 SER HB2 . 30270 1 80 . 1 1 14 14 SER HB3 H 1 3.781 0.02 . 1 . . . . A 14 SER HB3 . 30270 1 81 . 1 1 15 15 SER H H 1 8.083 0.02 . 1 . . . . A 15 SER H . 30270 1 82 . 1 1 15 15 SER HA H 1 4.301 0.02 . 1 . . . . A 15 SER HA . 30270 1 83 . 1 1 15 15 SER HB2 H 1 3.697 0.02 . 1 . . . . A 15 SER HB2 . 30270 1 84 . 1 1 15 15 SER HB3 H 1 3.787 0.02 . 1 . . . . A 15 SER HB3 . 30270 1 85 . 1 1 16 16 SER H H 1 8.068 0.02 . 1 . . . . A 16 SER H . 30270 1 86 . 1 1 16 16 SER HA H 1 4.294 0.02 . 1 . . . . A 16 SER HA . 30270 1 87 . 1 1 16 16 SER HB2 H 1 3.716 0.02 . 1 . . . . A 16 SER HB2 . 30270 1 88 . 1 1 16 16 SER HB3 H 1 3.806 0.02 . 1 . . . . A 16 SER HB3 . 30270 1 89 . 1 1 17 17 LEU H H 1 7.841 0.02 . 1 . . . . A 17 LEU H . 30270 1 90 . 1 1 17 17 LEU HA H 1 4.147 0.02 . 1 . . . . A 17 LEU HA . 30270 1 91 . 1 1 17 17 LEU HB2 H 1 1.508 0.02 . 2 . . . . A 17 LEU HB2 . 30270 1 92 . 1 1 17 17 LEU HB3 H 1 1.508 0.02 . 2 . . . . A 17 LEU HB3 . 30270 1 93 . 1 1 17 17 LEU HG H 1 1.508 0.02 . 1 . . . . A 17 LEU HG . 30270 1 94 . 1 1 17 17 LEU HD21 H 1 0.710 0.02 . 2 . . . . A 17 LEU HD21 . 30270 1 95 . 1 1 17 17 LEU HD22 H 1 0.710 0.02 . 2 . . . . A 17 LEU HD22 . 30270 1 96 . 1 1 17 17 LEU HD23 H 1 0.710 0.02 . 2 . . . . A 17 LEU HD23 . 30270 1 stop_ save_