################################### # 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 18940 _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' . . . 18940 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 SER HA H 1 4.192 0.020 . 1 . . . A 1 SER HA . 18940 1 2 . 1 1 1 1 SER HB2 H 1 4.007 0.020 . 2 . . . A 1 SER HB2 . 18940 1 3 . 1 1 1 1 SER HB3 H 1 3.976 0.020 . 2 . . . A 1 SER HB3 . 18940 1 4 . 1 1 2 2 GLY H H 1 8.542 0.020 . 1 . . . A 2 GLY H . 18940 1 5 . 1 1 2 2 GLY HA2 H 1 4.145 0.020 . 2 . . . A 2 GLY HA2 . 18940 1 6 . 1 1 2 2 GLY HA3 H 1 4.145 0.020 . 2 . . . A 2 GLY HA3 . 18940 1 7 . 1 1 3 3 PRO HA H 1 4.351 0.020 . 1 . . . A 3 PRO HA . 18940 1 8 . 1 1 3 3 PRO HB2 H 1 1.931 0.020 . 2 . . . A 3 PRO HB2 . 18940 1 9 . 1 1 3 3 PRO HB3 H 1 2.146 0.020 . 2 . . . A 3 PRO HB3 . 18940 1 10 . 1 1 3 3 PRO HG2 H 1 1.784 0.020 . 2 . . . A 3 PRO HG2 . 18940 1 11 . 1 1 3 3 PRO HG3 H 1 1.716 0.020 . 2 . . . A 3 PRO HG3 . 18940 1 12 . 1 1 3 3 PRO HD2 H 1 3.556 0.020 . 2 . . . A 3 PRO HD2 . 18940 1 13 . 1 1 3 3 PRO HD3 H 1 3.556 0.020 . 2 . . . A 3 PRO HD3 . 18940 1 14 . 1 1 4 4 TYR H H 1 8.151 0.020 . 1 . . . A 4 TYR H . 18940 1 15 . 1 1 4 4 TYR HA H 1 4.554 0.020 . 1 . . . A 4 TYR HA . 18940 1 16 . 1 1 4 4 TYR HB2 H 1 2.903 0.020 . 2 . . . A 4 TYR HB2 . 18940 1 17 . 1 1 4 4 TYR HB3 H 1 2.974 0.020 . 2 . . . A 4 TYR HB3 . 18940 1 18 . 1 1 4 4 TYR HD1 H 1 7.079 0.020 . 1 . . . A 4 TYR HD1 . 18940 1 19 . 1 1 4 4 TYR HD2 H 1 7.079 0.020 . 1 . . . A 4 TYR HD2 . 18940 1 20 . 1 1 4 4 TYR HE1 H 1 6.808 0.020 . 1 . . . A 4 TYR HE1 . 18940 1 21 . 1 1 4 4 TYR HE2 H 1 6.808 0.020 . 1 . . . A 4 TYR HE2 . 18940 1 22 . 1 1 5 5 SER H H 1 7.952 0.020 . 1 . . . A 5 SER H . 18940 1 23 . 1 1 5 5 SER HA H 1 4.363 0.020 . 1 . . . A 5 SER HA . 18940 1 24 . 1 1 5 5 SER HB2 H 1 3.718 0.020 . 2 . . . A 5 SER HB2 . 18940 1 25 . 1 1 5 5 SER HB3 H 1 3.718 0.020 . 2 . . . A 5 SER HB3 . 18940 1 26 . 1 1 6 6 PHE H H 1 8.100 0.020 . 1 . . . A 6 PHE H . 18940 1 27 . 1 1 6 6 PHE HA H 1 4.567 0.020 . 1 . . . A 6 PHE HA . 18940 1 28 . 1 1 6 6 PHE HB2 H 1 3.096 0.020 . 2 . . . A 6 PHE HB2 . 18940 1 29 . 1 1 6 6 PHE HB3 H 1 3.035 0.020 . 2 . . . A 6 PHE HB3 . 18940 1 30 . 1 1 6 6 PHE HD1 H 1 7.245 0.020 . 1 . . . A 6 PHE HD1 . 18940 1 31 . 1 1 6 6 PHE HD2 H 1 7.245 0.020 . 1 . . . A 6 PHE HD2 . 18940 1 32 . 1 1 6 6 PHE HE1 H 1 7.342 0.020 . 1 . . . A 6 PHE HE1 . 18940 1 33 . 1 1 6 6 PHE HE2 H 1 7.342 0.020 . 1 . . . A 6 PHE HE2 . 18940 1 34 . 1 1 6 6 PHE HZ H 1 7.284 0.020 . 1 . . . A 6 PHE HZ . 18940 1 35 . 1 1 7 7 ASN H H 1 8.266 0.020 . 1 . . . A 7 ASN H . 18940 1 36 . 1 1 7 7 ASN HA H 1 4.661 0.020 . 1 . . . A 7 ASN HA . 18940 1 37 . 1 1 7 7 ASN HB2 H 1 2.772 0.020 . 2 . . . A 7 ASN HB2 . 18940 1 38 . 1 1 7 7 ASN HB3 H 1 2.667 0.020 . 2 . . . A 7 ASN HB3 . 18940 1 39 . 1 1 7 7 ASN HD21 H 1 6.828 0.020 . 2 . . . A 7 ASN HD21 . 18940 1 40 . 1 1 7 7 ASN HD22 H 1 7.502 0.020 . 2 . . . A 7 ASN HD22 . 18940 1 41 . 1 1 8 8 SER H H 1 8.190 0.020 . 1 . . . A 8 SER H . 18940 1 42 . 1 1 8 8 SER HA H 1 4.332 0.020 . 1 . . . A 8 SER HA . 18940 1 43 . 1 1 8 8 SER HB2 H 1 3.898 0.020 . 2 . . . A 8 SER HB2 . 18940 1 44 . 1 1 8 8 SER HB3 H 1 3.855 0.020 . 2 . . . A 8 SER HB3 . 18940 1 45 . 1 1 9 9 GLY H H 1 8.330 0.020 . 1 . . . A 9 GLY H . 18940 1 46 . 1 1 9 9 GLY HA2 H 1 3.931 0.020 . 2 . . . A 9 GLY HA2 . 18940 1 47 . 1 1 9 9 GLY HA3 H 1 3.931 0.020 . 2 . . . A 9 GLY HA3 . 18940 1 48 . 1 1 10 10 LEU H H 1 7.921 0.020 . 1 . . . A 10 LEU H . 18940 1 49 . 1 1 10 10 LEU HA H 1 4.350 0.020 . 1 . . . A 10 LEU HA . 18940 1 50 . 1 1 10 10 LEU HB2 H 1 1.575 0.020 . 2 . . . A 10 LEU HB2 . 18940 1 51 . 1 1 10 10 LEU HB3 H 1 1.534 0.020 . 2 . . . A 10 LEU HB3 . 18940 1 52 . 1 1 10 10 LEU HG H 1 1.490 0.020 . 1 . . . A 10 LEU HG . 18940 1 53 . 1 1 10 10 LEU HD11 H 1 0.887 0.020 . 2 . . . A 10 LEU HD11 . 18940 1 54 . 1 1 10 10 LEU HD12 H 1 0.887 0.020 . 2 . . . A 10 LEU HD12 . 18940 1 55 . 1 1 10 10 LEU HD13 H 1 0.887 0.020 . 2 . . . A 10 LEU HD13 . 18940 1 56 . 1 1 10 10 LEU HD21 H 1 0.837 0.020 . 2 . . . A 10 LEU HD21 . 18940 1 57 . 1 1 10 10 LEU HD22 H 1 0.837 0.020 . 2 . . . A 10 LEU HD22 . 18940 1 58 . 1 1 10 10 LEU HD23 H 1 0.837 0.020 . 2 . . . A 10 LEU HD23 . 18940 1 59 . 1 1 11 11 THR H H 1 7.963 0.020 . 1 . . . A 11 THR H . 18940 1 60 . 1 1 11 11 THR HA H 1 4.254 0.020 . 1 . . . A 11 THR HA . 18940 1 61 . 1 1 11 11 THR HB H 1 4.098 0.020 . 1 . . . A 11 THR HB . 18940 1 62 . 1 1 11 11 THR HG21 H 1 1.086 0.020 . 1 . . . A 11 THR HG21 . 18940 1 63 . 1 1 11 11 THR HG22 H 1 1.086 0.020 . 1 . . . A 11 THR HG22 . 18940 1 64 . 1 1 11 11 THR HG23 H 1 1.086 0.020 . 1 . . . A 11 THR HG23 . 18940 1 65 . 1 1 12 12 PHE H H 1 8.094 0.020 . 1 . . . A 12 PHE H . 18940 1 66 . 1 1 12 12 PHE HA H 1 4.599 0.020 . 1 . . . A 12 PHE HA . 18940 1 67 . 1 1 12 12 PHE HB2 H 1 3.145 0.020 . 2 . . . A 12 PHE HB2 . 18940 1 68 . 1 1 12 12 PHE HB3 H 1 2.977 0.020 . 2 . . . A 12 PHE HB3 . 18940 1 69 . 1 1 12 12 PHE HD1 H 1 7.247 0.020 . 1 . . . A 12 PHE HD1 . 18940 1 70 . 1 1 12 12 PHE HD2 H 1 7.247 0.020 . 1 . . . A 12 PHE HD2 . 18940 1 71 . 1 1 12 12 PHE HE1 H 1 7.331 0.020 . 1 . . . A 12 PHE HE1 . 18940 1 72 . 1 1 12 12 PHE HE2 H 1 7.331 0.020 . 1 . . . A 12 PHE HE2 . 18940 1 73 . 1 1 12 12 PHE HZ H 1 7.284 0.020 . 1 . . . A 12 PHE HZ . 18940 1 stop_ save_