################################### # 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 30587 _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' . . . 30587 1 2 '2D 1H-1H NOESY' . . . 30587 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 2 2 TRP H H 1 7.49 . . . . . . . X 2 TRP H . 30587 1 2 . 1 . 1 2 2 TRP HA H 1 4.2 . . . . . . . X 2 TRP HA . 30587 1 3 . 1 . 1 2 2 TRP HB2 H 1 3.41 . . . . . . . X 2 TRP HB2 . 30587 1 4 . 1 . 1 2 2 TRP HB3 H 1 3.31 . . . . . . . X 2 TRP HB3 . 30587 1 5 . 1 . 1 3 3 LYS H H 1 8.5404 . . . . . . . X 3 LYS H . 30587 1 6 . 1 . 1 3 3 LYS HA H 1 4.5 . . . . . . . X 3 LYS HA . 30587 1 7 . 1 . 1 4 4 GLU H H 1 8.217 . . . . . . . X 4 GLU H . 30587 1 8 . 1 . 1 4 4 GLU HA H 1 4.3 . . . . . . . X 4 GLU HA . 30587 1 9 . 1 . 1 4 4 GLU HB2 H 1 1.8 . . . . . . . X 4 GLU HB2 . 30587 1 10 . 1 . 1 5 5 LYS H H 1 8.5272 . . . . . . . X 5 LYS H . 30587 1 11 . 1 . 1 5 5 LYS HA H 1 4.5 . . . . . . . X 5 LYS HA . 30587 1 12 . 1 . 1 5 5 LYS HB2 H 1 1.6 . . . . . . . X 5 LYS HB2 . 30587 1 13 . 1 . 1 6 6 ILE H H 1 7.6628 . . . . . . . X 6 ILE H . 30587 1 14 . 1 . 1 6 6 ILE HA H 1 4 . . . . . . . X 6 ILE HA . 30587 1 15 . 1 . 1 6 6 ILE HB H 1 1.72 . . . . . . . X 6 ILE HB . 30587 1 16 . 1 . 1 7 7 ARG H H 1 8.1178 . . . . . . . X 7 ARG H . 30587 1 17 . 1 . 1 7 7 ARG HA H 1 4.2 . . . . . . . X 7 ARG HA . 30587 1 18 . 1 . 1 7 7 ARG HB2 H 1 2.13 . . . . . . . X 7 ARG HB2 . 30587 1 19 . 1 . 1 8 8 LYS H H 1 8.3887 . . . . . . . X 8 LYS H . 30587 1 20 . 1 . 1 8 8 LYS HA H 1 3.8 . . . . . . . X 8 LYS HA . 30587 1 21 . 1 . 1 9 9 LYS H H 1 8.2894 . . . . . . . X 9 LYS H . 30587 1 22 . 1 . 1 9 9 LYS HA H 1 3.8 . . . . . . . X 9 LYS HA . 30587 1 23 . 1 . 1 10 10 LEU H H 1 7.64 . . . . . . . X 10 LEU H . 30587 1 24 . 1 . 1 10 10 LEU HA H 1 4 . . . . . . . X 10 LEU HA . 30587 1 25 . 1 . 1 10 10 LEU HB2 H 1 1.668 . . . . . . . X 10 LEU HB2 . 30587 1 26 . 1 . 1 11 11 LYS H H 1 7.9985 . . . . . . . X 11 LYS H . 30587 1 27 . 1 . 1 11 11 LYS HA H 1 4.3 . . . . . . . X 11 LYS HA . 30587 1 28 . 1 . 1 11 11 LYS HB2 H 1 1.86 . . . . . . . X 11 LYS HB2 . 30587 1 29 . 1 . 1 12 12 ASN H H 1 7.9637 . . . . . . . X 12 ASN H . 30587 1 30 . 1 . 1 12 12 ASN HA H 1 4.5 . . . . . . . X 12 ASN HA . 30587 1 31 . 1 . 1 12 12 ASN HB2 H 1 2.96 . . . . . . . X 12 ASN HB2 . 30587 1 32 . 1 . 1 12 12 ASN HB3 H 1 2.852 . . . . . . . X 12 ASN HB3 . 30587 1 33 . 1 . 1 13 13 GLU H H 1 8.1843 . . . . . . . X 13 GLU H . 30587 1 34 . 1 . 1 13 13 GLU HA H 1 4.3 . . . . . . . X 13 GLU HA . 30587 1 35 . 1 . 1 13 13 GLU HB2 H 1 2.157 . . . . . . . X 13 GLU HB2 . 30587 1 36 . 1 . 1 13 13 GLU HB3 H 1 2 . . . . . . . X 13 GLU HB3 . 30587 1 37 . 1 . 1 14 14 ILE H H 1 7.8772 . . . . . . . X 14 ILE H . 30587 1 38 . 1 . 1 14 14 ILE HA H 1 4 . . . . . . . X 14 ILE HA . 30587 1 39 . 1 . 1 15 15 LYS H H 1 7.7685 . . . . . . . X 15 LYS H . 30587 1 40 . 1 . 1 15 15 LYS HA H 1 4.1 . . . . . . . X 15 LYS HA . 30587 1 41 . 1 . 1 16 16 LYS H H 1 7.9408 . . . . . . . X 16 LYS H . 30587 1 42 . 1 . 1 16 16 LYS HA H 1 4.2 . . . . . . . X 16 LYS HA . 30587 1 43 . 1 . 1 16 16 LYS HB2 H 1 1.86 . . . . . . . X 16 LYS HB2 . 30587 1 44 . 1 . 1 16 16 LYS HB3 H 1 1.692 . . . . . . . X 16 LYS HB3 . 30587 1 45 . 1 . 1 17 17 LYS H H 1 7.9527 . . . . . . . X 17 LYS H . 30587 1 46 . 1 . 1 17 17 LYS HA H 1 4.2 . . . . . . . X 17 LYS HA . 30587 1 47 . 1 . 1 17 17 LYS HB2 H 1 1.85 . . . . . . . X 17 LYS HB2 . 30587 1 48 . 1 . 1 18 18 GLY H H 1 8.0952 . . . . . . . X 18 GLY H . 30587 1 49 . 1 . 1 18 18 GLY HA2 H 1 3.85 . . . . . . . X 18 GLY HA2 . 30587 1 50 . 1 . 1 18 18 GLY HA3 H 1 3.9 . . . . . . . X 18 GLY HA3 . 30587 1 51 . 1 . 1 19 19 ARG H H 1 8.0725 . . . . . . . X 19 ARG H . 30587 1 52 . 1 . 1 19 19 ARG HA H 1 4.3 . . . . . . . X 19 ARG HA . 30587 1 53 . 1 . 1 19 19 ARG HB2 H 1 2.13 . . . . . . . X 19 ARG HB2 . 30587 1 54 . 1 . 1 20 20 LYS H H 1 7.7309 . . . . . . . X 20 LYS H . 30587 1 55 . 1 . 1 20 20 LYS HA H 1 4 . . . . . . . X 20 LYS HA . 30587 1 56 . 1 . 1 21 21 ALA H H 1 7.8278 . . . . . . . X 21 ALA H . 30587 1 57 . 1 . 1 21 21 ALA HA H 1 4.3 . . . . . . . X 21 ALA HA . 30587 1 58 . 1 . 1 21 21 ALA HB1 H 1 1.29 . . . . . . . X 21 ALA HB1 . 30587 1 59 . 1 . 1 21 21 ALA HB2 H 1 1.29 . . . . . . . X 21 ALA HB2 . 30587 1 60 . 1 . 1 21 21 ALA HB3 H 1 1.29 . . . . . . . X 21 ALA HB3 . 30587 1 61 . 1 . 1 22 22 VAL H H 1 7.8298 . . . . . . . X 22 VAL H . 30587 1 62 . 1 . 1 22 22 VAL HA H 1 3.9 . . . . . . . X 22 VAL HA . 30587 1 63 . 1 . 1 22 22 VAL HB H 1 2.1 . . . . . . . X 22 VAL HB . 30587 1 64 . 1 . 1 23 23 ILE H H 1 7.8466 . . . . . . . X 23 ILE H . 30587 1 65 . 1 . 1 23 23 ILE HA H 1 4 . . . . . . . X 23 ILE HA . 30587 1 66 . 1 . 1 23 23 ILE HB H 1 2.1 . . . . . . . X 23 ILE HB . 30587 1 67 . 1 . 1 24 24 ALA H H 1 7.877 . . . . . . . X 24 ALA H . 30587 1 68 . 1 . 1 24 24 ALA HA H 1 4.3 . . . . . . . X 24 ALA HA . 30587 1 69 . 1 . 1 24 24 ALA HB1 H 1 1.26 . . . . . . . X 24 ALA HB1 . 30587 1 70 . 1 . 1 24 24 ALA HB2 H 1 1.26 . . . . . . . X 24 ALA HB2 . 30587 1 71 . 1 . 1 24 24 ALA HB3 H 1 1.26 . . . . . . . X 24 ALA HB3 . 30587 1 72 . 1 . 1 25 25 TRP H H 1 7.6551 . . . . . . . X 25 TRP H . 30587 1 73 . 1 . 1 25 25 TRP HA H 1 4.6 . . . . . . . X 25 TRP HA . 30587 1 74 . 1 . 1 25 25 TRP HB2 H 1 3.31 . . . . . . . X 25 TRP HB2 . 30587 1 75 . 1 . 1 25 25 TRP HB3 H 1 3.266 . . . . . . . X 25 TRP HB3 . 30587 1 stop_ save_