################################### # 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 17929 _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 3 '3D HNCA' . . . 17929 1 4 '3D 1H-15N NOESY' . . . 17929 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 ASP H H 1 8.429 0.25 . 1 . . . A 24 ASP H . 17929 1 2 . 1 1 7 7 ASP CA C 13 53.33 0.25 . 1 . . . A 24 ASP CA . 17929 1 3 . 1 1 7 7 ASP N N 15 125.566 0.25 . 1 . . . A 24 ASP N . 17929 1 4 . 1 1 9 9 LEU H H 1 8.19 0.25 . 1 . . . A 26 LEU H . 17929 1 5 . 1 1 9 9 LEU CA C 13 58.488 0.25 . 1 . . . A 26 LEU CA . 17929 1 6 . 1 1 9 9 LEU N N 15 119.147 0.25 . 1 . . . A 26 LEU N . 17929 1 7 . 1 1 10 10 VAL H H 1 7.255 0.25 . 1 . . . A 27 VAL H . 17929 1 8 . 1 1 10 10 VAL CA C 13 65.487 0.25 . 1 . . . A 27 VAL CA . 17929 1 9 . 1 1 10 10 VAL N N 15 121.008 0.25 . 1 . . . A 27 VAL N . 17929 1 10 . 1 1 11 11 VAL H H 1 8.171 0.25 . 1 . . . A 28 VAL H . 17929 1 11 . 1 1 11 11 VAL CA C 13 67.586 0.25 . 1 . . . A 28 VAL CA . 17929 1 12 . 1 1 11 11 VAL N N 15 123.961 0.25 . 1 . . . A 28 VAL N . 17929 1 13 . 1 1 12 12 ALA H H 1 8.418 0.25 . 1 . . . A 29 ALA H . 17929 1 14 . 1 1 12 12 ALA CA C 13 55.896 0.25 . 1 . . . A 29 ALA CA . 17929 1 15 . 1 1 12 12 ALA N N 15 121.779 0.25 . 1 . . . A 29 ALA N . 17929 1 16 . 1 1 13 13 ALA H H 1 8.636 0.25 . 1 . . . A 30 ALA H . 17929 1 17 . 1 1 13 13 ALA CA C 13 55.481 0.25 . 1 . . . A 30 ALA CA . 17929 1 18 . 1 1 13 13 ALA N N 15 118.633 0.25 . 1 . . . A 30 ALA N . 17929 1 19 . 1 1 14 14 SER H H 1 8.267 0.25 . 1 . . . A 31 SER H . 17929 1 20 . 1 1 14 14 SER CA C 13 63.672 0.25 . 1 . . . A 31 SER CA . 17929 1 21 . 1 1 14 14 SER N N 15 119.981 0.25 . 1 . . . A 31 SER N . 17929 1 22 . 1 1 15 15 ILE H H 1 7.797 0.25 . 1 . . . A 32 ILE H . 17929 1 23 . 1 1 15 15 ILE CA C 13 65.616 0.25 . 1 . . . A 32 ILE CA . 17929 1 24 . 1 1 15 15 ILE N N 15 122.292 0.25 . 1 . . . A 32 ILE N . 17929 1 25 . 1 1 16 16 ILE H H 1 7.996 0.25 . 1 . . . A 33 ILE H . 17929 1 26 . 1 1 16 16 ILE CA C 13 65.538 0.25 . 1 . . . A 33 ILE CA . 17929 1 27 . 1 1 16 16 ILE N N 15 121.008 0.25 . 1 . . . A 33 ILE N . 17929 1 28 . 1 1 17 17 GLY H H 1 8.061 0.25 . 1 . . . A 34 GLY H . 17929 1 29 . 1 1 17 17 GLY CA C 13 47.264 0.25 . 1 . . . A 34 GLY CA . 17929 1 30 . 1 1 17 17 GLY N N 15 123.769 0.25 . 1 . . . A 34 GLY N . 17929 1 31 . 1 1 19 19 LEU H H 1 8.113 0.25 . 1 . . . A 36 LEU H . 17929 1 32 . 1 1 19 19 LEU N N 15 120.377 0.25 . 1 . . . A 36 LEU N . 17929 1 33 . 1 1 20 20 HIS H H 1 9.052 0.25 . 1 . . . A 37 HIS H . 17929 1 34 . 1 1 20 20 HIS N N 15 118.796 0.25 . 1 . . . A 37 HIS N . 17929 1 35 . 1 1 22 22 ILE H H 1 8.2 0.25 . 1 . . . A 39 ILE H . 17929 1 36 . 1 1 22 22 ILE N N 15 121.245 0.25 . 1 . . . A 39 ILE N . 17929 1 37 . 1 1 23 23 ALA H H 1 8.835 0.25 . 1 . . . A 40 ALA H . 17929 1 38 . 1 1 23 23 ALA N N 15 121.33 0.25 . 1 . . . A 40 ALA N . 17929 1 39 . 1 1 24 24 TRP H H 1 8.52 0.25 . 1 . . . A 41 TRP H . 17929 1 40 . 1 1 24 24 TRP N N 15 119.054 0.25 . 1 . . . A 41 TRP N . 17929 1 41 . 1 1 25 25 THR H H 1 8.068 0.25 . 1 . . . A 42 THR H . 17929 1 42 . 1 1 25 25 THR N N 15 117.474 0.25 . 1 . . . A 42 THR N . 17929 1 43 . 1 1 26 26 ILE H H 1 8.02 0.25 . 1 . . . A 43 ILE H . 17929 1 44 . 1 1 26 26 ILE N N 15 120.749 0.25 . 1 . . . A 43 ILE N . 17929 1 45 . 1 1 27 27 GLY H H 1 8.067 0.25 . 1 . . . A 44 GLY H . 17929 1 46 . 1 1 27 27 GLY N N 15 107.156 0.25 . 1 . . . A 44 GLY N . 17929 1 47 . 1 1 28 28 HIS H H 1 7.815 0.25 . 1 . . . A 45 HIS H . 17929 1 48 . 1 1 28 28 HIS CA C 13 59.466 0.25 . 1 . . . A 45 HIS CA . 17929 1 49 . 1 1 28 28 HIS N N 15 121.329 0.25 . 1 . . . A 45 HIS N . 17929 1 50 . 1 1 29 29 LEU H H 1 8.075 0.25 . 1 . . . A 46 LEU H . 17929 1 51 . 1 1 29 29 LEU CA C 13 57.258 0.25 . 1 . . . A 46 LEU CA . 17929 1 52 . 1 1 29 29 LEU N N 15 119.724 0.25 . 1 . . . A 46 LEU N . 17929 1 53 . 1 1 30 30 ASN H H 1 7.995 0.25 . 1 . . . A 47 ASN H . 17929 1 54 . 1 1 30 30 ASN CA C 13 54.911 0.25 . 1 . . . A 47 ASN CA . 17929 1 55 . 1 1 30 30 ASN N N 15 117.028 0.25 . 1 . . . A 47 ASN N . 17929 1 56 . 1 1 31 31 GLN H H 1 7.672 0.25 . 1 . . . A 48 GLN H . 17929 1 57 . 1 1 31 31 GLN CA C 13 56.985 0.25 . 1 . . . A 48 GLN CA . 17929 1 58 . 1 1 31 31 GLN N N 15 118.954 0.25 . 1 . . . A 48 GLN N . 17929 1 59 . 1 1 32 32 ILE H H 1 7.679 0.25 . 1 . . . A 49 ILE H . 17929 1 60 . 1 1 32 32 ILE N N 15 119.836 0.25 . 1 . . . A 49 ILE N . 17929 1 61 . 1 1 33 33 LYS H H 1 8.018 0.25 . 1 . . . A 50 LYS H . 17929 1 62 . 1 1 33 33 LYS N N 15 124.429 0.25 . 1 . . . A 50 LYS N . 17929 1 stop_ save_