################################### # 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 25082 _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-1H NOESY' . . . 25082 1 2 '2D 1H-1H TOCSY' . . . 25082 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 . 2 2 1 1 GLU H H 1 8.286 0.001 . 1 . . . B 1 GLU H1 . 25082 1 2 . 2 2 1 1 GLU HA H 1 4.500 0.001 . 1 . . . B 1 GLU HA . 25082 1 3 . 2 2 1 1 GLU HB2 H 1 1.984 0.009 . 2 . . . B 1 GLU HB2 . 25082 1 4 . 2 2 1 1 GLU HB3 H 1 1.820 0.001 . 2 . . . B 1 GLU HB3 . 25082 1 5 . 2 2 1 1 GLU HG2 H 1 2.275 0.011 . 2 . . . B 1 GLU HG2 . 25082 1 6 . 2 2 1 1 GLU HG3 H 1 2.256 0.008 . 2 . . . B 1 GLU HG3 . 25082 1 7 . 2 2 2 2 PRO HA H 1 4.357 0.001 . 1 . . . B 2 PRO HA . 25082 1 8 . 2 2 2 2 PRO HB2 H 1 1.831 0.004 . 2 . . . B 2 PRO HB2 . 25082 1 9 . 2 2 2 2 PRO HB3 H 1 2.151 0.003 . 2 . . . B 2 PRO HB3 . 25082 1 10 . 2 2 2 2 PRO HG2 H 1 1.984 0.004 . 1 . . . B 2 PRO HG2 . 25082 1 11 . 2 2 2 2 PRO HG3 H 1 1.984 0.004 . 1 . . . B 2 PRO HG3 . 25082 1 12 . 2 2 2 2 PRO HD2 H 1 3.670 0.002 . 2 . . . B 2 PRO HD2 . 25082 1 13 . 2 2 2 2 PRO HD3 H 1 3.783 0.003 . 2 . . . B 2 PRO HD3 . 25082 1 14 . 2 2 3 3 GLN H H 1 8.519 0.004 . 1 . . . B 3 GLN H . 25082 1 15 . 2 2 3 3 GLN HA H 1 4.206 0.004 . 1 . . . B 3 GLN HA . 25082 1 16 . 2 2 3 3 GLN HB2 H 1 1.932 0.008 . 1 . . . B 3 GLN HB2 . 25082 1 17 . 2 2 3 3 GLN HB3 H 1 1.932 0.008 . 1 . . . B 3 GLN HB3 . 25082 1 18 . 2 2 3 3 GLN HG2 H 1 2.297 0.001 . 2 . . . B 3 GLN HG2 . 25082 1 19 . 2 2 3 3 GLN HG3 H 1 2.228 0.004 . 2 . . . B 3 GLN HG3 . 25082 1 20 . 2 2 3 3 GLN HE21 H 1 7.511 0.000 . 1 . . . B 3 GLN HE21 . 25082 1 21 . 2 2 3 3 GLN HE22 H 1 6.820 0.001 . 1 . . . B 3 GLN HE22 . 25082 1 22 . 2 2 4 4 PTR H H 1 7.003 0.002 . 1 . . . B 4 PTR H . 25082 1 23 . 2 2 4 4 PTR HB2 H 1 2.968 0.000 . 1 . . . B 4 PTR HB2 . 25082 1 24 . 2 2 4 4 PTR HB3 H 1 2.968 0.000 . 1 . . . B 4 PTR HB3 . 25082 1 25 . 2 2 5 5 GLN HE21 H 1 7.073 0.002 . 1 . . . B 5 GLN HE21 . 25082 1 26 . 2 2 5 5 GLN HE22 H 1 7.596 0.001 . 1 . . . B 5 GLN HE22 . 25082 1 27 . 2 2 6 6 PRO HA H 1 4.491 0.000 . 1 . . . B 6 PRO HA . 25082 1 28 . 2 2 6 6 PRO HB2 H 1 2.063 0.000 . 2 . . . B 6 PRO HB2 . 25082 1 29 . 2 2 6 6 PRO HB3 H 1 2.371 0.000 . 2 . . . B 6 PRO HB3 . 25082 1 30 . 2 2 6 6 PRO HD2 H 1 3.629 0.000 . 1 . . . B 6 PRO HD2 . 25082 1 31 . 2 2 6 6 PRO HD3 H 1 3.629 0.000 . 1 . . . B 6 PRO HD3 . 25082 1 32 . 2 2 7 7 GLY H H 1 8.716 0.001 . 1 . . . B 7 GLY H . 25082 1 33 . 2 2 7 7 GLY HA2 H 1 3.893 0.002 . 1 . . . B 7 GLY HA2 . 25082 1 34 . 2 2 7 7 GLY HA3 H 1 3.893 0.002 . 1 . . . B 7 GLY HA3 . 25082 1 35 . 2 2 8 8 GLU H H 1 8.178 0.002 . 1 . . . B 8 GLU H . 25082 1 36 . 2 2 8 8 GLU HA H 1 4.266 0.000 . 1 . . . B 8 GLU HA . 25082 1 37 . 2 2 8 8 GLU HB2 H 1 2.065 0.001 . 2 . . . B 8 GLU HB2 . 25082 1 38 . 2 2 8 8 GLU HB3 H 1 1.983 0.003 . 2 . . . B 8 GLU HB3 . 25082 1 39 . 2 2 8 8 GLU HG2 H 1 2.306 0.007 . 1 . . . B 8 GLU HG2 . 25082 1 40 . 2 2 8 8 GLU HG3 H 1 2.306 0.007 . 1 . . . B 8 GLU HG3 . 25082 1 41 . 2 2 9 9 ASN H H 1 8.512 0.015 . 1 . . . B 9 ASN H . 25082 1 42 . 2 2 9 9 ASN HA H 1 4.196 0.005 . 1 . . . B 9 ASN HA . 25082 1 43 . 2 2 9 9 ASN HB2 H 1 2.725 0.003 . 2 . . . B 9 ASN HB2 . 25082 1 44 . 2 2 9 9 ASN HB3 H 1 2.893 0.003 . 2 . . . B 9 ASN HB3 . 25082 1 45 . 2 2 9 9 ASN HD21 H 1 7.618 0.000 . 1 . . . B 9 ASN HD21 . 25082 1 46 . 2 2 9 9 ASN HD22 H 1 6.915 0.001 . 1 . . . B 9 ASN HD22 . 25082 1 47 . 2 2 10 10 LEU H H 1 8.285 0.009 . 1 . . . B 10 LEU H . 25082 1 48 . 2 2 10 10 LEU HA H 1 4.265 0.001 . 1 . . . B 10 LEU HA . 25082 1 49 . 2 2 10 10 LEU HB2 H 1 1.647 0.001 . 2 . . . B 10 LEU HB2 . 25082 1 50 . 2 2 10 10 LEU HB3 H 1 1.572 0.002 . 2 . . . B 10 LEU HB3 . 25082 1 51 . 2 2 10 10 LEU HG H 1 1.572 0.002 . 1 . . . B 10 LEU HG . 25082 1 52 . 2 2 10 10 LEU HD11 H 1 0.908 0.001 . 2 . . . B 10 LEU HD11 . 25082 1 53 . 2 2 10 10 LEU HD12 H 1 0.908 0.001 . 2 . . . B 10 LEU HD12 . 25082 1 54 . 2 2 10 10 LEU HD13 H 1 0.908 0.001 . 2 . . . B 10 LEU HD13 . 25082 1 55 . 2 2 10 10 LEU HD21 H 1 0.846 0.001 . 2 . . . B 10 LEU HD21 . 25082 1 56 . 2 2 10 10 LEU HD22 H 1 0.846 0.001 . 2 . . . B 10 LEU HD22 . 25082 1 57 . 2 2 10 10 LEU HD23 H 1 0.846 0.001 . 2 . . . B 10 LEU HD23 . 25082 1 stop_ save_