################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6881 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H-15N HSQC' . . . 6881 1 2 '15N T1' . . . 6881 1 3 '15N T2' . . . 6881 1 4 '1H,15N NOE' . . . 6881 1 5 HNCA . . . 6881 1 6 HNCOCA . . . 6881 1 7 HNCACB . . . 6881 1 8 CBCACONH . . . 6881 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 7 7 GLY CA C 13 46.12 0.06 . 1 . . . . . . . . 6881 1 2 . 1 1 7 7 GLY H H 1 7.28 0.05 . 1 . . . . . . . . 6881 1 3 . 1 1 7 7 GLY N N 15 110.13 0.05 . 1 . . . . . . . . 6881 1 4 . 1 1 8 8 THR CA C 13 62.18 0.05 . 1 . . . . . . . . 6881 1 5 . 1 1 8 8 THR CB C 13 72.19 0.05 . 1 . . . . . . . . 6881 1 6 . 1 1 8 8 THR H H 1 7.67 0.02 . 1 . . . . . . . . 6881 1 7 . 1 1 8 8 THR N N 15 111.28 0.05 . 1 . . . . . . . . 6881 1 8 . 1 1 9 9 THR CA C 13 61.47 0.06 . 1 . . . . . . . . 6881 1 9 . 1 1 9 9 THR CB C 13 69.59 0.62 . 1 . . . . . . . . 6881 1 10 . 1 1 9 9 THR H H 1 8.55 0.05 . 1 . . . . . . . . 6881 1 11 . 1 1 9 9 THR N N 15 117.05 0.05 . 1 . . . . . . . . 6881 1 12 . 1 1 10 10 PHE CA C 13 55.66 0.05 . 1 . . . . . . . . 6881 1 13 . 1 1 10 10 PHE CB C 13 40.99 0.04 . 1 . . . . . . . . 6881 1 14 . 1 1 10 10 PHE H H 1 8.98 0.03 . 1 . . . . . . . . 6881 1 15 . 1 1 10 10 PHE N N 15 123.16 0.05 . 1 . . . . . . . . 6881 1 16 . 1 1 11 11 LYS CA C 13 55.17 0.05 . 1 . . . . . . . . 6881 1 17 . 1 1 11 11 LYS CB C 13 33.68 0.05 . 1 . . . . . . . . 6881 1 18 . 1 1 11 11 LYS H H 1 8.77 0.05 . 1 . . . . . . . . 6881 1 19 . 1 1 11 11 LYS N N 15 119.99 0.05 . 1 . . . . . . . . 6881 1 20 . 1 1 12 12 ASP CA C 13 52.95 0.02 . 1 . . . . . . . . 6881 1 21 . 1 1 12 12 ASP CB C 13 41.41 0.05 . 1 . . . . . . . . 6881 1 22 . 1 1 12 12 ASP H H 1 8.19 0.05 . 1 . . . . . . . . 6881 1 23 . 1 1 12 12 ASP N N 15 123.07 0.05 . 1 . . . . . . . . 6881 1 24 . 1 1 13 13 LYS CA C 13 58.83 0.05 . 1 . . . . . . . . 6881 1 25 . 1 1 13 13 LYS CB C 13 30.11 0.05 . 1 . . . . . . . . 6881 1 26 . 1 1 13 13 LYS H H 1 9.38 0.05 . 1 . . . . . . . . 6881 1 27 . 1 1 13 13 LYS N N 15 123.71 0.02 . 1 . . . . . . . . 6881 1 28 . 1 1 14 14 CYS CA C 13 59.38 0.05 . 1 . . . . . . . . 6881 1 29 . 1 1 14 14 CYS CB C 13 35.85 0.05 . 1 . . . . . . . . 6881 1 30 . 1 1 14 14 CYS H H 1 8.81 0.05 . 1 . . . . . . . . 6881 1 31 . 1 1 14 14 CYS N N 15 120.28 0.05 . 1 . . . . . . . . 6881 1 32 . 1 1 15 15 ASN CA C 13 53.67 0.12 . 1 . . . . . . . . 6881 1 33 . 1 1 15 15 ASN CB C 13 41.55 0.05 . 1 . . . . . . . . 6881 1 34 . 1 1 15 15 ASN H H 1 8.32 0.05 . 1 . . . . . . . . 6881 1 35 . 1 1 15 15 ASN N N 15 122.99 0.05 . 1 . . . . . . . . 6881 1 36 . 1 1 16 16 THR CA C 13 62.37 0.61 . 1 . . . . . . . . 6881 1 37 . 1 1 16 16 THR CB C 13 69.77 0.29 . 1 . . . . . . . . 6881 1 38 . 1 1 16 16 THR H H 1 8.10 0.05 . 1 . . . . . . . . 6881 1 39 . 1 1 16 16 THR N N 15 116.56 0.19 . 1 . . . . . . . . 6881 1 40 . 1 1 17 17 CYS CA C 13 54.92 0.05 . 1 . . . . . . . . 6881 1 41 . 1 1 17 17 CYS CB C 13 50.05 0.05 . 1 . . . . . . . . 6881 1 42 . 1 1 17 17 CYS H H 1 8.93 0.05 . 1 . . . . . . . . 6881 1 43 . 1 1 17 17 CYS N N 15 124.81 0.03 . 1 . . . . . . . . 6881 1 44 . 1 1 18 18 ARG CA C 13 54.62 0.05 . 1 . . . . . . . . 6881 1 45 . 1 1 18 18 ARG CB C 13 33.11 0.05 . 1 . . . . . . . . 6881 1 46 . 1 1 18 18 ARG H H 1 8.95 0.05 . 1 . . . . . . . . 6881 1 47 . 1 1 18 18 ARG N N 15 119.43 0.05 . 1 . . . . . . . . 6881 1 48 . 1 1 19 19 CYS CA C 13 56.60 0.02 . 1 . . . . . . . . 6881 1 49 . 1 1 19 19 CYS H H 1 9.56 0.05 . 1 . . . . . . . . 6881 1 50 . 1 1 19 19 CYS CB C 13 41.97 0.05 . 1 . . . . . . . . 6881 1 51 . 1 1 19 19 CYS N N 15 126.08 0.05 . 1 . . . . . . . . 6881 1 52 . 1 1 20 20 GLY CA C 13 45.42 0.03 . 1 . . . . . . . . 6881 1 53 . 1 1 20 20 GLY H H 1 9.36 0.05 . 1 . . . . . . . . 6881 1 54 . 1 1 20 20 GLY N N 15 119.46 0.05 . 1 . . . . . . . . 6881 1 55 . 1 1 21 21 SER CA C 13 61.21 0.05 . 1 . . . . . . . . 6881 1 56 . 1 1 21 21 SER CB C 13 62.95 0.05 . 1 . . . . . . . . 6881 1 57 . 1 1 21 21 SER H H 1 8.89 0.05 . 1 . . . . . . . . 6881 1 58 . 1 1 21 21 SER N N 15 116.60 0.05 . 1 . . . . . . . . 6881 1 59 . 1 1 22 22 ASP CA C 13 53.17 0.05 . 1 . . . . . . . . 6881 1 60 . 1 1 22 22 ASP CB C 13 40.96 0.05 . 1 . . . . . . . . 6881 1 61 . 1 1 22 22 ASP H H 1 8.00 0.05 . 1 . . . . . . . . 6881 1 62 . 1 1 22 22 ASP N N 15 117.03 0.05 . 1 . . . . . . . . 6881 1 63 . 1 1 23 23 GLY CA C 13 47.05 0.05 . 1 . . . . . . . . 6881 1 64 . 1 1 23 23 GLY H H 1 7.79 0.05 . 1 . . . . . . . . 6881 1 65 . 1 1 23 23 GLY N N 15 107.91 0.05 . 1 . . . . . . . . 6881 1 66 . 1 1 24 24 LYS CA C 13 55.24 0.05 . 1 . . . . . . . . 6881 1 67 . 1 1 24 24 LYS CB C 13 33.82 0.05 . 1 . . . . . . . . 6881 1 68 . 1 1 24 24 LYS H H 1 8.00 0.05 . 1 . . . . . . . . 6881 1 69 . 1 1 24 24 LYS N N 15 117.66 0.05 . 1 . . . . . . . . 6881 1 stop_ save_