################################### # 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 27713 _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' . . . 27713 1 2 '3D HNCO' . . . 27713 1 3 '3D HCACO' . . . 27713 1 4 '3D HN(CO)CA' . . . 27713 1 5 '3D HN(CO)CACB' . . . 27713 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.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 4 4 GLY H H 1 8.688 0.000 . 1 . . . . . 4 Gly H . 27713 1 2 . 1 1 4 4 GLY N N 15 121.981 0.000 . 1 . . . . . 4 Gly N . 27713 1 3 . 1 1 5 5 ALA H H 1 8.332 0.000 . 1 . . . . . 5 Ala H . 27713 1 4 . 1 1 5 5 ALA N N 15 111.998 0.000 . 1 . . . . . 5 Ala N . 27713 1 5 . 1 1 6 6 SER H H 1 8.517 0.000 . 1 . . . . . 6 Ser H . 27713 1 6 . 1 1 6 6 SER CA C 13 58.747 0.000 . 1 . . . . . 6 Ser CA . 27713 1 7 . 1 1 6 6 SER CB C 13 63.362 0.000 . 1 . . . . . 6 Ser CB . 27713 1 8 . 1 1 6 6 SER N N 15 115.270 0.000 . 1 . . . . . 6 Ser N . 27713 1 9 . 1 1 7 7 LEU H H 1 8.351 0.000 . 1 . . . . . 7 Leu H . 27713 1 10 . 1 1 7 7 LEU CA C 13 56.072 0.000 . 1 . . . . . 7 Leu CA . 27713 1 11 . 1 1 7 7 LEU CB C 13 41.872 0.000 . 1 . . . . . 7 Leu CB . 27713 1 12 . 1 1 7 7 LEU N N 15 112.691 0.000 . 1 . . . . . 7 Leu N . 27713 1 13 . 1 1 8 8 LEU H H 1 8.103 0.000 . 1 . . . . . 8 Leu H . 27713 1 14 . 1 1 8 8 LEU CA C 13 55.882 0.000 . 1 . . . . . 8 Leu CA . 27713 1 15 . 1 1 8 8 LEU CB C 13 41.868 0.000 . 1 . . . . . 8 Leu CB . 27713 1 16 . 1 1 8 8 LEU N N 15 121.615 0.000 . 1 . . . . . 8 Leu N . 27713 1 17 . 1 1 9 9 LEU H H 1 8.042 0.000 . 1 . . . . . 9 Leu H . 27713 1 18 . 1 1 9 9 LEU CA C 13 55.840 0.000 . 1 . . . . . 9 Leu CA . 27713 1 19 . 1 1 9 9 LEU CB C 13 41.914 0.000 . 1 . . . . . 9 Leu CB . 27713 1 20 . 1 1 9 9 LEU N N 15 121.908 0.000 . 1 . . . . . 9 Leu N . 27713 1 21 . 1 1 10 10 LEU H H 1 8.112 0.000 . 1 . . . . . 10 Leu H . 27713 1 22 . 1 1 10 10 LEU CA C 13 55.878 0.000 . 1 . . . . . 10 Leu CA . 27713 1 23 . 1 1 10 10 LEU CB C 13 42.059 0.000 . 1 . . . . . 10 Leu CB . 27713 1 24 . 1 1 10 10 LEU N N 15 121.852 0.000 . 1 . . . . . 10 Leu N . 27713 1 25 . 1 1 11 11 GLN H H 1 8.331 0.000 . 1 . . . . . 11 Gln H . 27713 1 26 . 1 1 11 11 GLN CA C 13 56.524 0.000 . 1 . . . . . 11 Gln CA . 27713 1 27 . 1 1 11 11 GLN CB C 13 28.974 0.000 . 1 . . . . . 11 Gln CB . 27713 1 28 . 1 1 11 11 GLN N N 15 120.067 0.000 . 1 . . . . . 11 Gln N . 27713 1 29 . 1 1 12 12 GLN H H 1 8.375 0.000 . 1 . . . . . 12 Gln H . 27713 1 30 . 1 1 12 12 GLN CA C 13 56.299 0.000 . 1 . . . . . 12 Gln CA . 27713 1 31 . 1 1 12 12 GLN CB C 13 29.193 0.000 . 1 . . . . . 12 Gln CB . 27713 1 32 . 1 1 12 12 GLN N N 15 120.683 0.000 . 1 . . . . . 12 Gln N . 27713 1 33 . 1 1 13 13 GLN H H 1 8.417 0.000 . 1 . . . . . 13 Gln H . 27713 1 34 . 1 1 13 13 GLN CA C 13 56.070 0.000 . 1 . . . . . 13 Gln CA . 27713 1 35 . 1 1 13 13 GLN CB C 13 29.383 0.000 . 1 . . . . . 13 Gln CB . 27713 1 36 . 1 1 13 13 GLN N N 15 120.868 0.000 . 1 . . . . . 13 Gln N . 27713 1 37 . 1 1 14 14 GLN H H 1 8.429 0.000 . 1 . . . . . 14 Gln H . 27713 1 38 . 1 1 14 14 GLN CA C 13 55.850 0.000 . 1 . . . . . 14 Gln CA . 27713 1 39 . 1 1 14 14 GLN CB C 13 29.394 0.000 . 1 . . . . . 14 Gln CB . 27713 1 40 . 1 1 14 14 GLN N N 15 121.600 0.000 . 1 . . . . . 14 Gln N . 27713 1 41 . 1 1 15 15 LYS H H 1 8.452 0.000 . 1 . . . . . 15 Lys H . 27713 1 42 . 1 1 15 15 LYS N N 15 112.031 0.000 . 1 . . . . . 15 Lys N . 27713 1 43 . 1 1 16 16 LYS H H 1 8.186 0.000 . 1 . . . . . 16 Lys H . 27713 1 44 . 1 1 16 16 LYS N N 15 117.061 0.000 . 1 . . . . . 16 Lys N . 27713 1 stop_ save_