################################### # 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 17985 _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-15N HSQC' . . . 17985 1 2 '3D HNCA' . . . 17985 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 LEU H H 1 7.9425 0.03 . 1 . . . A 22 LEU H1 . 17985 1 2 . 1 1 1 1 LEU CA C 13 58.1115 0.40 . 1 . . . A 22 LEU CA . 17985 1 3 . 1 1 1 1 LEU N N 15 119.5790 0.65 . 1 . . . A 22 LEU N . 17985 1 4 . 1 1 2 2 LEU H H 1 7.6767 0.03 . 1 . . . A 23 LEU H . 17985 1 5 . 1 1 2 2 LEU CA C 13 57.9927 0.40 . 1 . . . A 23 LEU CA . 17985 1 6 . 1 1 2 2 LEU N N 15 117.8176 0.65 . 1 . . . A 23 LEU N . 17985 1 7 . 1 1 3 3 LEU H H 1 7.8203 0.03 . 1 . . . A 24 LEU H . 17985 1 8 . 1 1 3 3 LEU CA C 13 58.1169 0.40 . 1 . . . A 24 LEU CA . 17985 1 9 . 1 1 3 3 LEU N N 15 118.5215 0.65 . 1 . . . A 24 LEU N . 17985 1 10 . 1 1 4 4 GLY H H 1 8.2744 0.03 . 1 . . . A 25 GLY H . 17985 1 11 . 1 1 4 4 GLY CA C 13 47.7182 0.40 . 1 . . . A 25 GLY CA . 17985 1 12 . 1 1 4 4 GLY N N 15 105.4266 0.65 . 1 . . . A 25 GLY N . 17985 1 13 . 1 1 5 5 ILE H H 1 8.2801 0.03 . 1 . . . A 26 ILE H . 17985 1 14 . 1 1 5 5 ILE CA C 13 64.9326 0.40 . 1 . . . A 26 ILE CA . 17985 1 15 . 1 1 5 5 ILE N N 15 120.3150 0.65 . 1 . . . A 26 ILE N . 17985 1 16 . 1 1 6 6 GLY H H 1 8.4490 0.03 . 1 . . . A 27 GLY H . 17985 1 17 . 1 1 6 6 GLY CA C 13 47.9171 0.40 . 1 . . . A 27 GLY CA . 17985 1 18 . 1 1 6 6 GLY N N 15 107.5211 0.65 . 1 . . . A 27 GLY N . 17985 1 19 . 1 1 7 7 ILE H H 1 8.3370 0.03 . 1 . . . A 28 ILE H . 17985 1 20 . 1 1 7 7 ILE CA C 13 65.0005 0.40 . 1 . . . A 28 ILE CA . 17985 1 21 . 1 1 7 7 ILE N N 15 120.3418 0.65 . 1 . . . A 28 ILE N . 17985 1 22 . 1 1 8 8 LEU H H 1 7.9359 0.03 . 1 . . . A 29 LEU H . 17985 1 23 . 1 1 8 8 LEU CA C 13 58.6553 0.40 . 1 . . . A 29 LEU CA . 17985 1 24 . 1 1 8 8 LEU N N 15 120.1983 0.65 . 1 . . . A 29 LEU N . 17985 1 25 . 1 1 9 9 VAL H H 1 8.4036 0.03 . 1 . . . A 30 VAL H . 17985 1 26 . 1 1 9 9 VAL CA C 13 67.4653 0.40 . 1 . . . A 30 VAL CA . 17985 1 27 . 1 1 9 9 VAL N N 15 117.2719 0.65 . 1 . . . A 30 VAL N . 17985 1 28 . 1 1 10 10 LEU H H 1 8.0632 0.03 . 1 . . . A 31 LEU H . 17985 1 29 . 1 1 10 10 LEU CA C 13 58.5943 0.40 . 1 . . . A 31 LEU CA . 17985 1 30 . 1 1 10 10 LEU N N 15 119.2678 0.65 . 1 . . . A 31 LEU N . 17985 1 31 . 1 1 11 11 LEU H H 1 8.4211 0.03 . 1 . . . A 32 LEU H . 17985 1 32 . 1 1 11 11 LEU CA C 13 58.5005 0.40 . 1 . . . A 32 LEU CA . 17985 1 33 . 1 1 11 11 LEU N N 15 117.4403 0.65 . 1 . . . A 32 LEU N . 17985 1 34 . 1 1 12 12 ILE H H 1 8.1423 0.03 . 1 . . . A 33 ILE H . 17985 1 35 . 1 1 12 12 ILE CA C 13 65.7732 0.40 . 1 . . . A 33 ILE CA . 17985 1 36 . 1 1 12 12 ILE N N 15 118.3843 0.65 . 1 . . . A 33 ILE N . 17985 1 37 . 1 1 13 13 ILE H H 1 8.1576 0.03 . 1 . . . A 34 ILE H . 17985 1 38 . 1 1 13 13 ILE CA C 13 65.8263 0.40 . 1 . . . A 34 ILE CA . 17985 1 39 . 1 1 13 13 ILE N N 15 118.8722 0.65 . 1 . . . A 34 ILE N . 17985 1 40 . 1 1 14 14 VAL H H 1 8.1085 0.03 . 1 . . . A 35 VAL H . 17985 1 41 . 1 1 14 14 VAL CA C 13 67.3087 0.40 . 1 . . . A 35 VAL CA . 17985 1 42 . 1 1 14 14 VAL N N 15 117.8714 0.65 . 1 . . . A 35 VAL N . 17985 1 43 . 1 1 15 15 ILE H H 1 8.2653 0.03 . 1 . . . A 36 ILE H . 17985 1 44 . 1 1 15 15 ILE CA C 13 64.9404 0.40 . 1 . . . A 36 ILE CA . 17985 1 45 . 1 1 15 15 ILE N N 15 116.7511 0.65 . 1 . . . A 36 ILE N . 17985 1 46 . 1 1 16 16 LEU H H 1 7.8341 0.03 . 1 . . . A 37 LEU H . 17985 1 47 . 1 1 16 16 LEU CA C 13 55.9835 0.40 . 1 . . . A 37 LEU CA . 17985 1 48 . 1 1 16 16 LEU N N 15 113.1533 0.65 . 1 . . . A 37 LEU N . 17985 1 49 . 1 1 17 17 GLY H H 1 8.2103 0.03 . 1 . . . A 38 GLY H . 17985 1 50 . 1 1 17 17 GLY CA C 13 47.4450 0.40 . 1 . . . A 38 GLY CA . 17985 1 51 . 1 1 17 17 GLY N N 15 105.9460 0.65 . 1 . . . A 38 GLY N . 17985 1 52 . 1 1 18 18 VAL H H 1 8.1740 0.03 . 1 . . . A 39 VAL H . 17985 1 53 . 1 1 18 18 VAL CA C 13 69.3736 0.40 . 1 . . . A 39 VAL CA . 17985 1 54 . 1 1 18 18 VAL N N 15 119.0833 0.65 . 1 . . . A 39 VAL N . 17985 1 55 . 1 1 19 19 PRO CA C 13 66.3528 0.40 . 1 . . . A 40 PRO CA . 17985 1 56 . 1 1 20 20 LEU H H 1 7.2609 0.03 . 1 . . . A 41 LEU H . 17985 1 57 . 1 1 20 20 LEU CA C 13 58.5524 0.40 . 1 . . . A 41 LEU CA . 17985 1 58 . 1 1 20 20 LEU N N 15 115.7496 0.65 . 1 . . . A 41 LEU N . 17985 1 59 . 1 1 21 21 ILE H H 1 8.4425 0.03 . 1 . . . A 42 ILE H . 17985 1 60 . 1 1 21 21 ILE CA C 13 65.6687 0.40 . 1 . . . A 42 ILE CA . 17985 1 61 . 1 1 21 21 ILE N N 15 121.9650 0.65 . 1 . . . A 42 ILE N . 17985 1 62 . 1 1 22 22 ILE H H 1 8.1458 0.03 . 1 . . . A 43 ILE H . 17985 1 63 . 1 1 22 22 ILE CA C 13 65.6492 0.40 . 1 . . . A 43 ILE CA . 17985 1 64 . 1 1 22 22 ILE N N 15 119.3650 0.65 . 1 . . . A 43 ILE N . 17985 1 65 . 1 1 23 23 PHE H H 1 8.5258 0.03 . 1 . . . A 44 PHE H . 17985 1 66 . 1 1 23 23 PHE CA C 13 61.4274 0.40 . 1 . . . A 44 PHE CA . 17985 1 67 . 1 1 23 23 PHE N N 15 118.4575 0.65 . 1 . . . A 44 PHE N . 17985 1 68 . 1 1 24 24 THR H H 1 7.9912 0.03 . 1 . . . A 45 THR H . 17985 1 69 . 1 1 24 24 THR CA C 13 67.1959 0.40 . 1 . . . A 45 THR CA . 17985 1 70 . 1 1 24 24 THR N N 15 114.3076 0.65 . 1 . . . A 45 THR N . 17985 1 stop_ save_