################################### # 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 34583 _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 1H-1H NOESY' . . . 34583 1 2 '2D 1H-13C HSQC aliphatic' . . . 34583 1 3 '2D 1H-1H COSY' . . . 34583 1 4 '2D 1H-1H NOESY' . . . 34583 1 5 '2D 1H-1H TOCSY' . . . 34583 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 20 20 MET HE1 H 1 2.167 . . 1 . . 34 . A 920 MET HE1 . 34583 1 2 . 1 . 1 20 20 MET HE2 H 1 2.167 . . 1 . . 34 . A 920 MET HE2 . 34583 1 3 . 1 . 1 20 20 MET HE3 H 1 2.167 . . 1 . . 34 . A 920 MET HE3 . 34583 1 4 . 1 . 1 22 22 LEU HD11 H 1 1.037 0.0 . 2 . . 36 . A 922 LEU HD11 . 34583 1 5 . 1 . 1 22 22 LEU HD12 H 1 1.037 0.0 . 2 . . 36 . A 922 LEU HD12 . 34583 1 6 . 1 . 1 22 22 LEU HD13 H 1 1.037 0.0 . 2 . . 36 . A 922 LEU HD13 . 34583 1 7 . 1 . 1 22 22 LEU HD21 H 1 1.076 0.0 . 2 . . 40 . A 922 LEU HD21 . 34583 1 8 . 1 . 1 22 22 LEU HD22 H 1 1.076 0.0 . 2 . . 40 . A 922 LEU HD22 . 34583 1 9 . 1 . 1 22 22 LEU HD23 H 1 1.076 0.0 . 2 . . 40 . A 922 LEU HD23 . 34583 1 10 . 1 . 1 23 23 ALA HB1 H 1 0.149 0.001 . 1 . . 30 . A 923 ALA HB1 . 34583 1 11 . 1 . 1 23 23 ALA HB2 H 1 0.149 0.001 . 1 . . 30 . A 923 ALA HB2 . 34583 1 12 . 1 . 1 23 23 ALA HB3 H 1 0.149 0.001 . 1 . . 30 . A 923 ALA HB3 . 34583 1 13 . 1 . 1 28 28 VAL HG11 H 1 -0.013 0.0 . 2 . . 35 . A 928 VAL HG11 . 34583 1 14 . 1 . 1 28 28 VAL HG12 H 1 -0.013 0.0 . 2 . . 35 . A 928 VAL HG12 . 34583 1 15 . 1 . 1 28 28 VAL HG13 H 1 -0.013 0.0 . 2 . . 35 . A 928 VAL HG13 . 34583 1 16 . 1 . 1 28 28 VAL HG21 H 1 1.129 0.001 . 2 . . 37 . A 928 VAL HG21 . 34583 1 17 . 1 . 1 28 28 VAL HG22 H 1 1.129 0.001 . 2 . . 37 . A 928 VAL HG22 . 34583 1 18 . 1 . 1 28 28 VAL HG23 H 1 1.129 0.001 . 2 . . 37 . A 928 VAL HG23 . 34583 1 19 . 1 . 1 31 31 THR HG21 H 1 1.206 0.001 . 1 . . 38 . A 931 THR HG21 . 34583 1 20 . 1 . 1 31 31 THR HG22 H 1 1.206 0.001 . 1 . . 38 . A 931 THR HG22 . 34583 1 21 . 1 . 1 31 31 THR HG23 H 1 1.206 0.001 . 1 . . 38 . A 931 THR HG23 . 34583 1 22 . 1 . 1 86 86 VAL HG11 H 1 0.488 0.001 . 2 . . 31 . A 986 VAL HG11 . 34583 1 23 . 1 . 1 86 86 VAL HG12 H 1 0.488 0.001 . 2 . . 31 . A 986 VAL HG12 . 34583 1 24 . 1 . 1 86 86 VAL HG13 H 1 0.488 0.001 . 2 . . 31 . A 986 VAL HG13 . 34583 1 25 . 1 . 1 86 86 VAL HG21 H 1 0.580 0.001 . 2 . . 32 . A 986 VAL HG21 . 34583 1 26 . 1 . 1 86 86 VAL HG22 H 1 0.580 0.001 . 2 . . 32 . A 986 VAL HG22 . 34583 1 27 . 1 . 1 86 86 VAL HG23 H 1 0.580 0.001 . 2 . . 32 . A 986 VAL HG23 . 34583 1 28 . 1 . 1 89 89 ALA HB1 H 1 1.830 . . 1 . . 33 . A 989 ALA HB1 . 34583 1 29 . 1 . 1 89 89 ALA HB2 H 1 1.830 . . 1 . . 33 . A 989 ALA HB2 . 34583 1 30 . 1 . 1 89 89 ALA HB3 H 1 1.830 . . 1 . . 33 . A 989 ALA HB3 . 34583 1 31 . 2 . 2 1 1 T52 H26 H 1 0.817 0.003 . 1 . . 1 . A 1101 T52 H26 . 34583 1 32 . 2 . 2 1 1 T52 H27 H 1 0.817 0.003 . 1 . . 1 . A 1101 T52 H27 . 34583 1 33 . 2 . 2 1 1 T52 H25 H 1 0.817 0.003 . 1 . . 1 . A 1101 T52 H25 . 34583 1 34 . 2 . 2 1 1 T52 H24 H 1 1.607 0.007 . 2 . . 2 . A 1101 T52 H24 . 34583 1 35 . 2 . 2 1 1 T52 H23 H 1 1.533 0.009 . 2 . . 3 . A 1101 T52 H23 . 34583 1 36 . 2 . 2 1 1 T52 H9 H 1 7.338 0.004 . 1 . . 4 . A 1101 T52 H9 . 34583 1 37 . 2 . 2 1 1 T52 H22 H 1 3.760 0.003 . 2 . . 5 . A 1101 T52 H22 . 34583 1 38 . 2 . 2 1 1 T52 H4 H 1 7.600 0.003 . 1 . . 6 . A 1101 T52 H4 . 34583 1 39 . 2 . 2 1 1 T52 H18 H 1 7.011 0.002 . 1 . . 7 . A 1101 T52 H18 . 34583 1 40 . 2 . 2 1 1 T52 H8 H 1 6.903 0.003 . 1 . . 8 . A 1101 T52 H8 . 34583 1 41 . 2 . 2 1 1 T52 H19 H 1 6.463 0.002 . 1 . . 9 . A 1101 T52 H19 . 34583 1 42 . 2 . 2 1 1 T52 H20 H 1 5.851 0.003 . 1 . . 10 . A 1101 T52 H20 . 34583 1 43 . 2 . 2 1 1 T52 H14 H 1 3.004 0.003 . 1 . . 11 . A 1101 T52 H14 . 34583 1 44 . 2 . 2 1 1 T52 H13 H 1 3.004 0.003 . 1 . . 11 . A 1101 T52 H13 . 34583 1 45 . 2 . 2 1 1 T52 H12 H 1 3.004 0.003 . 1 . . 11 . A 1101 T52 H12 . 34583 1 46 . 2 . 2 1 1 T52 H16 H 1 3.316 0.002 . 1 . . 12 . A 1101 T52 H16 . 34583 1 47 . 2 . 2 1 1 T52 H17 H 1 3.316 0.002 . 1 . . 12 . A 1101 T52 H17 . 34583 1 48 . 2 . 2 1 1 T52 H15 H 1 3.316 0.002 . 1 . . 12 . A 1101 T52 H15 . 34583 1 49 . 2 . 2 1 1 T52 H30 H 1 4.105 0.004 . 2 . . 13 . A 1101 T52 H30 . 34583 1 50 . 2 . 2 1 1 T52 H29 H 1 4.036 0.007 . 2 . . 14 . A 1101 T52 H29 . 34583 1 51 . 2 . 2 1 1 T52 H32 H 1 1.939 0.018 . 2 . . 15 . A 1101 T52 H32 . 34583 1 52 . 2 . 2 1 1 T52 H31 H 1 1.833 0.003 . 2 . . 16 . A 1101 T52 H31 . 34583 1 53 . 2 . 2 1 1 T52 H33 H 1 3.073 0.006 . 2 . . 17 . A 1101 T52 H33 . 34583 1 54 . 2 . 2 1 1 T52 H34 H 1 3.120 0.005 . 2 . . 18 . A 1101 T52 H34 . 34583 1 55 . 2 . 2 1 1 T52 H11 H 1 7.818 0.003 . 1 . . 19 . A 1101 T52 H11 . 34583 1 56 . 2 . 2 1 1 T52 H7 H 1 3.831 0.005 . 1 . . 20 . A 1101 T52 H7 . 34583 1 57 . 2 . 2 1 1 T52 H6 H 1 3.831 0.005 . 1 . . 20 . A 1101 T52 H6 . 34583 1 58 . 2 . 2 1 1 T52 H5 H 1 3.831 0.005 . 1 . . 20 . A 1101 T52 H5 . 34583 1 59 . 2 . 2 1 1 T52 H3 H 1 3.714 0.002 . 1 . . 21 . A 1101 T52 H3 . 34583 1 60 . 2 . 2 1 1 T52 H1 H 1 3.714 0.002 . 1 . . 21 . A 1101 T52 H1 . 34583 1 61 . 2 . 2 1 1 T52 H2 H 1 3.714 0.002 . 1 . . 21 . A 1101 T52 H2 . 34583 1 62 . 2 . 2 1 1 T52 H21 H 1 3.399 0.003 . 2 . . 22 . A 1101 T52 H21 . 34583 1 stop_ save_