################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 35045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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-NOESY . . . 35045 1 2 '1D-1H Spectrum' . . . 35045 1 3 2D-COSY . . . 35045 1 4 2D-TOCSY . . . 35045 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 A1J2X H1 H 1 8.117 0.02 . 1 . . . . 1 1 A1J2X H1 . 35045 1 2 . 1 . 1 1 1 A1J2X H5 H 1 7.059 0.02 . 4 1 . . . 1 1 A1J2X H5 . 35045 1 3 . 1 . 1 1 1 A1J2X H6 H 1 7.428 0.02 . 4 1 . . . 1 1 A1J2X H6 . 35045 1 4 . 1 . 1 1 1 A1J2X H8 H 1 7.428 0.02 . 4 1 . . . 1 1 A1J2X H8 . 35045 1 5 . 1 . 1 1 1 A1J2X H9 H 1 7.059 0.02 . 1 . . . . 1 1 A1J2X H9 . 35045 1 6 . 1 . 1 1 1 A1J2X H11 H 1 7.252 0.02 . 1 . . . . 1 1 A1J2X H11 . 35045 1 7 . 1 . 1 1 1 A1J2X H14 H 1 7.282 0.02 . 1 . . . . 1 1 A1J2X H14 . 35045 1 8 . 1 . 1 1 1 A1J2X H19 H 1 7.453 0.02 . 4 1 . . . 1 1 A1J2X H19 . 35045 1 9 . 1 . 1 1 1 A1J2X H20 H 1 7.069 0.02 . 4 1 . . . 1 1 A1J2X H20 . 35045 1 10 . 1 . 1 1 1 A1J2X H22 H 1 7.069 0.02 . 4 1 . . . 1 1 A1J2X H22 . 35045 1 11 . 1 . 1 1 1 A1J2X H23 H 1 7.453 0.02 . 1 . . . . 1 1 A1J2X H23 . 35045 1 12 . 1 . 1 1 1 A1J2X H31 H 1 5.178 0.02 . 2 . . . . 1 1 A1J2X H31 . 35045 1 13 . 1 . 1 1 1 A1J2X H32 H 1 5.200 0.02 . 2 . . . . 1 1 A1J2X H32 . 35045 1 14 . 1 . 1 1 1 A1J2X H242 H 1 4.517 0.02 . 2 . . . . 1 1 A1J2X H242 . 35045 1 15 . 1 . 1 1 1 A1J2X H243 H 1 4.517 0.02 . 2 . . . . 1 1 A1J2X H243 . 35045 1 16 . 1 . 1 1 1 A1J2X H252 H 1 3.837 0.02 . 2 . . . . 1 1 A1J2X H252 . 35045 1 17 . 1 . 1 1 1 A1J2X H253 H 1 3.837 0.02 . 2 . . . . 1 1 A1J2X H253 . 35045 1 18 . 1 . 1 1 1 A1J2X H261 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H261 . 35045 1 19 . 1 . 1 1 1 A1J2X H262 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H262 . 35045 1 20 . 1 . 1 1 1 A1J2X H263 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H263 . 35045 1 21 . 1 . 1 1 1 A1J2X H271 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H271 . 35045 1 22 . 1 . 1 1 1 A1J2X H272 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H272 . 35045 1 23 . 1 . 1 1 1 A1J2X H273 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H273 . 35045 1 24 . 1 . 1 1 1 A1J2X H281 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H281 . 35045 1 25 . 1 . 1 1 1 A1J2X H282 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H282 . 35045 1 26 . 1 . 1 1 1 A1J2X H283 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H283 . 35045 1 27 . 1 . 1 1 1 A1J2X HG2 H 1 4.176 0.02 . 4 1 . . . 1 1 A1J2X HG2 . 35045 1 28 . 1 . 1 1 1 A1J2X HG3 H 1 4.176 0.02 . 1 . . . . 1 1 A1J2X HG3 . 35045 1 29 . 1 . 1 2 2 ALA HA H 1 4.567 0.02 . 1 . . . . 1 2 ALA HA . 35045 1 30 . 1 . 1 2 2 ALA HB1 H 1 2.527 0.02 . 1 . . . . 1 2 ALA HB1 . 35045 1 31 . 1 . 1 2 2 ALA HB2 H 1 2.527 0.02 . 1 . . . . 1 2 ALA HB2 . 35045 1 32 . 1 . 1 2 2 ALA HB3 H 1 2.527 0.02 . 1 . . . . 1 2 ALA HB3 . 35045 1 33 . 1 . 1 3 3 TPO H H 1 8.976 0.02 . 1 . . . . 1 3 TPO H . 35045 1 34 . 1 . 1 3 3 TPO HA H 1 4.765 0.02 . 1 . . . . 1 3 TPO HA . 35045 1 35 . 1 . 1 3 3 TPO HB H 1 4.527 0.02 . 1 . . . . 1 3 TPO HB . 35045 1 36 . 1 . 1 3 3 TPO HG21 H 1 1.365 0.02 . 1 . . . . 1 3 TPO HG21 . 35045 1 37 . 1 . 1 3 3 TPO HG22 H 1 1.365 0.02 . 1 . . . . 1 3 TPO HG22 . 35045 1 38 . 1 . 1 3 3 TPO HG23 H 1 1.365 0.02 . 1 . . . . 1 3 TPO HG23 . 35045 1 39 . 1 . 1 4 4 PRO HA H 1 4.393 0.02 . 1 . . . . 1 4 PRO HA . 35045 1 40 . 1 . 1 4 4 PRO HB2 H 1 2.262 0.02 . 2 . . . . 1 4 PRO HB2 . 35045 1 41 . 1 . 1 4 4 PRO HB3 H 1 1.901 0.02 . 2 . . . . 1 4 PRO HB3 . 35045 1 42 . 1 . 1 4 4 PRO HG2 H 1 2.021 0.02 . 2 . . . . 1 4 PRO HG2 . 35045 1 43 . 1 . 1 4 4 PRO HG3 H 1 1.901 0.02 . 2 . . . . 1 4 PRO HG3 . 35045 1 44 . 1 . 1 4 4 PRO HD2 H 1 3.854 0.02 . 2 . . . . 1 4 PRO HD2 . 35045 1 45 . 1 . 1 4 4 PRO HD3 H 1 3.758 0.02 . 2 . . . . 1 4 PRO HD3 . 35045 1 46 . 1 . 1 5 5 ALA H H 1 8.387 0.02 . 1 . . . . 1 5 ALA H . 35045 1 47 . 1 . 1 5 5 ALA HA H 1 4.234 0.02 . 1 . . . . 1 5 ALA HA . 35045 1 48 . 1 . 1 5 5 ALA HB1 H 1 1.346 0.02 . 1 . . . . 1 5 ALA HB1 . 35045 1 49 . 1 . 1 5 5 ALA HB2 H 1 1.346 0.02 . 1 . . . . 1 5 ALA HB2 . 35045 1 50 . 1 . 1 5 5 ALA HB3 H 1 1.346 0.02 . 1 . . . . 1 5 ALA HB3 . 35045 1 51 . 1 . 1 6 6 NH2 HN1 H 1 7.513 0.02 . 2 . . . . 1 6 NH2 HN1 . 35045 1 52 . 1 . 1 6 6 NH2 HN2 H 1 6.962 0.02 . 2 . . . . 1 6 NH2 HN2 . 35045 1 stop_ save_