################################### # 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 30895 _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 TOCSY' . . . 30895 1 2 '2D 1H-1H ROESY' . . . 30895 1 3 '2D 1H-13C HSQC' . . . 30895 1 4 '2D 1H-15N HSQC' . . . 30895 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 ACE H1 H 1 3.580 0.000 . 1 . . . . A 1 ACE H1 . 30895 1 2 . 1 . 1 1 1 ACE H2 H 1 3.580 0.000 . 1 . . . . A 1 ACE H2 . 30895 1 3 . 1 . 1 1 1 ACE H3 H 1 3.580 0.000 . 1 . . . . A 1 ACE H3 . 30895 1 4 . 1 . 1 1 1 ACE CH3 C 13 69.680 0.000 . 1 . . . . A 1 ACE CH3 . 30895 1 5 . 1 . 1 2 2 VAL HA H 1 4.052 0.004 . 1 . . . . A 2 VAL HA . 30895 1 6 . 1 . 1 2 2 VAL HB H 1 1.986 0.006 . 1 . . . . A 2 VAL HB . 30895 1 7 . 1 . 1 2 2 VAL HG21 H 1 0.864 0.002 . 0 . . . . A 2 VAL HG21 . 30895 1 8 . 1 . 1 2 2 VAL HG22 H 1 0.864 0.002 . 0 . . . . A 2 VAL HG22 . 30895 1 9 . 1 . 1 2 2 VAL HG23 H 1 0.864 0.002 . 0 . . . . A 2 VAL HG23 . 30895 1 10 . 1 . 1 2 2 VAL CA C 13 59.353 0.000 . 1 . . . . A 2 VAL CA . 30895 1 11 . 1 . 1 2 2 VAL CB C 13 30.284 0.000 . 1 . . . . A 2 VAL CB . 30895 1 12 . 1 . 1 2 2 VAL CG1 C 13 18.436 0.000 . 2 . . . . A 2 VAL CG1 . 30895 1 13 . 1 . 1 2 2 VAL CG2 C 13 17.570 0.000 . 2 . . . . A 2 VAL CG2 . 30895 1 14 . 1 . 1 2 2 VAL N N 15 122.936 0.000 . 1 . . . . A 2 VAL N . 30895 1 15 . 1 . 1 3 3 CYS H H 1 8.151 0.001 . 1 . . . . A 3 CYS H . 30895 1 16 . 1 . 1 3 3 CYS HA H 1 4.540 0.001 . 1 . . . . A 3 CYS HA . 30895 1 17 . 1 . 1 3 3 CYS HB2 H 1 3.085 0.007 . 2 . . . . A 3 CYS HB2 . 30895 1 18 . 1 . 1 3 3 CYS HB3 H 1 3.046 0.005 . 2 . . . . A 3 CYS HB3 . 30895 1 19 . 1 . 1 3 3 CYS CA C 13 54.003 0.000 . 1 . . . . A 3 CYS CA . 30895 1 20 . 1 . 1 3 3 CYS CB C 13 40.569 0.007 . 1 . . . . A 3 CYS CB . 30895 1 21 . 1 . 1 3 3 CYS N N 15 121.549 0.000 . 1 . . . . A 3 CYS N . 30895 1 22 . 1 . 1 4 4 SER H H 1 8.183 0.002 . 1 . . . . A 4 SER H . 30895 1 23 . 1 . 1 4 4 SER HA H 1 4.410 0.001 . 1 . . . . A 4 SER HA . 30895 1 24 . 1 . 1 4 4 SER HB2 H 1 3.909 0.005 . 2 . . . . A 4 SER HB2 . 30895 1 25 . 1 . 1 4 4 SER HB3 H 1 3.777 0.001 . 2 . . . . A 4 SER HB3 . 30895 1 26 . 1 . 1 4 4 SER CA C 13 55.735 0.000 . 1 . . . . A 4 SER CA . 30895 1 27 . 1 . 1 4 4 SER CB C 13 61.302 0.003 . 1 . . . . A 4 SER CB . 30895 1 28 . 1 . 1 4 4 SER N N 15 118.572 0.000 . 1 . . . . A 4 SER N . 30895 1 29 . 1 . 1 5 5 GLU H H 1 8.246 0.008 . 1 . . . . A 5 GLU H . 30895 1 30 . 1 . 1 5 5 GLU HA H 1 4.074 0.003 . 1 . . . . A 5 GLU HA . 30895 1 31 . 1 . 1 5 5 GLU HB2 H 1 2.013 0.004 . 2 . . . . A 5 GLU HB2 . 30895 1 32 . 1 . 1 5 5 GLU HB3 H 1 1.933 0.006 . 2 . . . . A 5 GLU HB3 . 30895 1 33 . 1 . 1 5 5 GLU HG2 H 1 2.273 0.002 . 2 . . . . A 5 GLU HG2 . 30895 1 34 . 1 . 1 5 5 GLU HG3 H 1 2.273 0.002 . 2 . . . . A 5 GLU HG3 . 30895 1 35 . 1 . 1 5 5 GLU CA C 13 55.058 0.000 . 1 . . . . A 5 GLU CA . 30895 1 36 . 1 . 1 5 5 GLU CB C 13 26.546 0.005 . 1 . . . . A 5 GLU CB . 30895 1 37 . 1 . 1 5 5 GLU CG C 13 31.413 0.000 . 1 . . . . A 5 GLU CG . 30895 1 38 . 1 . 1 5 5 GLU N N 15 119.912 0.000 . 1 . . . . A 5 GLU N . 30895 1 39 . 1 . 1 6 6 LEU H H 1 7.932 0.001 . 1 . . . . A 6 LEU H . 30895 1 40 . 1 . 1 6 6 LEU HA H 1 4.037 0.004 . 1 . . . . A 6 LEU HA . 30895 1 41 . 1 . 1 6 6 LEU HB2 H 1 1.575 0.002 . 2 . . . . A 6 LEU HB2 . 30895 1 42 . 1 . 1 6 6 LEU HB3 H 1 1.459 0.003 . 2 . . . . A 6 LEU HB3 . 30895 1 43 . 1 . 1 6 6 LEU HG H 1 1.511 0.006 . 1 . . . . A 6 LEU HG . 30895 1 44 . 1 . 1 6 6 LEU HD11 H 1 0.826 0.007 . 0 . . . . A 6 LEU HD11 . 30895 1 45 . 1 . 1 6 6 LEU HD12 H 1 0.826 0.007 . 0 . . . . A 6 LEU HD12 . 30895 1 46 . 1 . 1 6 6 LEU HD13 H 1 0.826 0.007 . 0 . . . . A 6 LEU HD13 . 30895 1 47 . 1 . 1 6 6 LEU HD21 H 1 0.817 0.008 . 0 . . . . A 6 LEU HD21 . 30895 1 48 . 1 . 1 6 6 LEU HD22 H 1 0.817 0.008 . 0 . . . . A 6 LEU HD22 . 30895 1 49 . 1 . 1 6 6 LEU HD23 H 1 0.817 0.008 . 0 . . . . A 6 LEU HD23 . 30895 1 50 . 1 . 1 6 6 LEU CA C 13 53.020 0.000 . 1 . . . . A 6 LEU CA . 30895 1 51 . 1 . 1 6 6 LEU CB C 13 38.689 0.001 . 1 . . . . A 6 LEU CB . 30895 1 52 . 1 . 1 6 6 LEU CG C 13 24.466 0.000 . 1 . . . . A 6 LEU CG . 30895 1 53 . 1 . 1 6 6 LEU CD1 C 13 22.362 0.000 . 2 . . . . A 6 LEU CD1 . 30895 1 54 . 1 . 1 6 6 LEU CD2 C 13 20.667 0.000 . 2 . . . . A 6 LEU CD2 . 30895 1 55 . 1 . 1 6 6 LEU N N 15 117.665 0.000 . 1 . . . . A 6 LEU N . 30895 1 56 . 1 . 1 7 7 CYS H H 1 7.684 0.002 . 1 . . . . A 7 CYS H . 30895 1 57 . 1 . 1 7 7 CYS HA H 1 4.372 0.005 . 1 . . . . A 7 CYS HA . 30895 1 58 . 1 . 1 7 7 CYS HB2 H 1 2.946 0.004 . 2 . . . . A 7 CYS HB2 . 30895 1 59 . 1 . 1 7 7 CYS HB3 H 1 2.820 0.003 . 2 . . . . A 7 CYS HB3 . 30895 1 60 . 1 . 1 7 7 CYS CA C 13 53.782 0.000 . 1 . . . . A 7 CYS CA . 30895 1 61 . 1 . 1 7 7 CYS CB C 13 39.525 0.003 . 1 . . . . A 7 CYS CB . 30895 1 62 . 1 . 1 7 7 CYS N N 15 116.425 0.000 . 1 . . . . A 7 CYS N . 30895 1 63 . 1 . 1 8 8 TRP H H 1 7.584 0.002 . 1 . . . . A 8 TRP H . 30895 1 64 . 1 . 1 8 8 TRP HA H 1 4.546 0.002 . 1 . . . . A 8 TRP HA . 30895 1 65 . 1 . 1 8 8 TRP HB2 H 1 3.258 0.004 . 2 . . . . A 8 TRP HB2 . 30895 1 66 . 1 . 1 8 8 TRP HB3 H 1 3.103 0.004 . 2 . . . . A 8 TRP HB3 . 30895 1 67 . 1 . 1 8 8 TRP HD1 H 1 7.123 0.001 . 1 . . . . A 8 TRP HD1 . 30895 1 68 . 1 . 1 8 8 TRP HE1 H 1 9.906 0.001 . 1 . . . . A 8 TRP HE1 . 30895 1 69 . 1 . 1 8 8 TRP HE3 H 1 7.114 0.000 . 1 . . . . A 8 TRP HE3 . 30895 1 70 . 1 . 1 8 8 TRP HZ2 H 1 7.374 0.000 . 1 . . . . A 8 TRP HZ2 . 30895 1 71 . 1 . 1 8 8 TRP HZ3 H 1 7.035 0.000 . 1 . . . . A 8 TRP HZ3 . 30895 1 72 . 1 . 1 8 8 TRP HH2 H 1 7.559 0.000 . 1 . . . . A 8 TRP HH2 . 30895 1 73 . 1 . 1 8 8 TRP CB C 13 27.127 0.004 . 1 . . . . A 8 TRP CB . 30895 1 74 . 1 . 1 8 8 TRP N N 15 119.785 0.000 . 1 . . . . A 8 TRP N . 30895 1 stop_ save_