################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5260 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond _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 $sample_1 . 5260 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 ALA CA C 13 52.85 0.18 . 1 . . . . . . . . 5260 1 2 . 1 1 1 1 ALA HA H 1 3.213 0.013 . 1 . . . . . . . . 5260 1 3 . 1 1 2 2 ASN N N 15 114.12 0.07 . 1 . . . . . . . . 5260 1 4 . 1 1 2 2 ASN H H 1 7.735 0.013 . 1 . . . . . . . . 5260 1 5 . 1 1 2 2 ASN CA C 13 54.18 0.18 . 1 . . . . . . . . 5260 1 6 . 1 1 2 2 ASN HA H 1 4.166 0.013 . 1 . . . . . . . . 5260 1 7 . 1 1 3 3 GLU N N 15 121.05 0.07 . 1 . . . . . . . . 5260 1 8 . 1 1 3 3 GLU H H 1 8.544 0.013 . 1 . . . . . . . . 5260 1 9 . 1 1 3 3 GLU CA C 13 60.50 0.18 . 1 . . . . . . . . 5260 1 10 . 1 1 3 3 GLU HA H 1 2.884 0.013 . 1 . . . . . . . . 5260 1 11 . 1 1 4 4 GLY N N 15 114.44 0.07 . 1 . . . . . . . . 5260 1 12 . 1 1 4 4 GLY H H 1 8.538 0.013 . 1 . . . . . . . . 5260 1 13 . 1 1 4 4 GLY CA C 13 47.02 0.18 . 1 . . . . . . . . 5260 1 14 . 1 1 4 4 GLY HA2 H 1 3.094 0.013 . 1 . . . . . . . . 5260 1 15 . 1 1 4 4 GLY HA3 H 1 4.092 0.013 . 1 . . . . . . . . 5260 1 16 . 1 1 5 5 ASP N N 15 121.37 0.07 . 1 . . . . . . . . 5260 1 17 . 1 1 5 5 ASP H H 1 7.545 0.013 . 1 . . . . . . . . 5260 1 18 . 1 1 5 5 ASP CA C 13 57.20 0.18 . 1 . . . . . . . . 5260 1 19 . 1 1 5 5 ASP HA H 1 4.148 0.013 . 1 . . . . . . . . 5260 1 20 . 1 1 6 6 VAL N N 15 121.50 0.07 . 1 . . . . . . . . 5260 1 21 . 1 1 6 6 VAL H H 1 8.446 0.013 . 1 . . . . . . . . 5260 1 22 . 1 1 6 6 VAL CA C 13 63.26 0.18 . 1 . . . . . . . . 5260 1 23 . 1 1 6 6 VAL HA H 1 4.548 0.013 . 1 . . . . . . . . 5260 1 24 . 1 1 7 7 TYR N N 15 125.69 0.07 . 1 . . . . . . . . 5260 1 25 . 1 1 7 7 TYR H H 1 8.606 0.013 . 1 . . . . . . . . 5260 1 26 . 1 1 7 7 TYR CA C 13 59.42 0.18 . 1 . . . . . . . . 5260 1 27 . 1 1 7 7 TYR HA H 1 4.712 0.013 . 1 . . . . . . . . 5260 1 28 . 1 1 16 16 VAL N N 15 117.56 0.07 . 1 . . . . . . . . 5260 1 29 . 1 1 16 16 VAL H H 1 8.725 0.013 . 1 . . . . . . . . 5260 1 30 . 1 1 17 17 LYS N N 15 120.46 0.07 . 1 . . . . . . . . 5260 1 31 . 1 1 17 17 LYS H H 1 8.460 0.013 . 1 . . . . . . . . 5260 1 32 . 1 1 17 17 LYS CA C 13 55.25 0.18 . 1 . . . . . . . . 5260 1 33 . 1 1 17 17 LYS HA H 1 4.898 0.013 . 1 . . . . . . . . 5260 1 34 . 1 1 18 18 VAL N N 15 125.59 0.07 . 1 . . . . . . . . 5260 1 35 . 1 1 18 18 VAL H H 1 8.459 0.013 . 1 . . . . . . . . 5260 1 36 . 1 1 18 18 VAL CA C 13 65.50 0.18 . 1 . . . . . . . . 5260 1 37 . 1 1 18 18 VAL HA H 1 3.108 0.013 . 1 . . . . . . . . 5260 1 38 . 1 1 19 19 LEU N N 15 130.59 0.07 . 1 . . . . . . . . 5260 1 39 . 1 1 19 19 LEU H H 1 8.739 0.013 . 1 . . . . . . . . 5260 1 40 . 1 1 19 19 LEU CA C 13 57.64 0.18 . 1 . . . . . . . . 5260 1 41 . 1 1 19 19 LEU HA H 1 4.055 0.013 . 1 . . . . . . . . 5260 1 42 . 1 1 20 20 GLU N N 15 115.93 0.07 . 1 . . . . . . . . 5260 1 43 . 1 1 20 20 GLU H H 1 6.979 0.013 . 1 . . . . . . . . 5260 1 44 . 1 1 20 20 GLU CA C 13 56.91 0.18 . 1 . . . . . . . . 5260 1 45 . 1 1 20 20 GLU HA H 1 4.290 0.013 . 1 . . . . . . . . 5260 1 46 . 1 1 21 21 GLU N N 15 123.02 0.07 . 1 . . . . . . . . 5260 1 47 . 1 1 21 21 GLU H H 1 8.251 0.013 . 1 . . . . . . . . 5260 1 48 . 1 1 21 21 GLU CA C 13 59.05 0.18 . 1 . . . . . . . . 5260 1 49 . 1 1 21 21 GLU HA H 1 4.156 0.013 . 1 . . . . . . . . 5260 1 50 . 1 1 27 27 VAL N N 15 127.36 0.07 . 1 . . . . . . . . 5260 1 51 . 1 1 27 27 VAL H H 1 8.943 0.013 . 1 . . . . . . . . 5260 1 52 . 1 1 32 32 ASP N N 15 126.89 0.07 . 1 . . . . . . . . 5260 1 53 . 1 1 32 32 ASP H H 1 8.579 0.013 . 1 . . . . . . . . 5260 1 54 . 1 1 34 34 VAL N N 15 122.96 0.07 . 1 . . . . . . . . 5260 1 55 . 1 1 34 34 VAL H H 1 9.392 0.013 . 1 . . . . . . . . 5260 1 56 . 1 1 35 35 LYS N N 15 134.18 0.07 . 1 . . . . . . . . 5260 1 57 . 1 1 35 35 LYS H H 1 8.802 0.013 . 1 . . . . . . . . 5260 1 58 . 1 1 35 35 LYS CA C 13 59.66 0.18 . 1 . . . . . . . . 5260 1 59 . 1 1 35 35 LYS HA H 1 3.121 0.013 . 1 . . . . . . . . 5260 1 60 . 1 1 36 36 GLN N N 15 132.12 0.07 . 1 . . . . . . . . 5260 1 61 . 1 1 36 36 GLN H H 1 8.635 0.013 . 1 . . . . . . . . 5260 1 62 . 1 1 36 36 GLN CA C 13 58.08 0.18 . 1 . . . . . . . . 5260 1 63 . 1 1 36 36 GLN HA H 1 4.004 0.013 . 1 . . . . . . . . 5260 1 stop_ save_