################################### # 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 30588 _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' . . . 30588 1 2 '2D 1H-1H NOESY' . . . 30588 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 ALA HB1 H 1 1.3847 . . . . . . . X 1 ALA HB1 . 30588 1 2 . 1 . 1 1 1 ALA HB2 H 1 1.3847 . . . . . . . X 1 ALA HB2 . 30588 1 3 . 1 . 1 1 1 ALA HB3 H 1 1.3847 . . . . . . . X 1 ALA HB3 . 30588 1 4 . 1 . 1 2 2 GLY H H 1 8.5543 . . . . . . . X 2 GLY H . 30588 1 5 . 1 . 1 2 2 GLY HA2 H 1 4.0293 . . . . . . . X 2 GLY HA2 . 30588 1 6 . 1 . 1 2 2 GLY HA3 H 1 4.1474 . . . . . . . X 2 GLY HA3 . 30588 1 7 . 1 . 1 3 3 LYS H H 1 8.3641 . . . . . . . X 3 LYS H . 30588 1 8 . 1 . 1 3 3 LYS HA H 1 3.9931 . . . . . . . X 3 LYS HA . 30588 1 9 . 1 . 1 3 3 LYS HB2 H 1 1.9491 . . . . . . . X 3 LYS HB2 . 30588 1 10 . 1 . 1 4 4 GLU H H 1 8.2102 . . . . . . . X 4 GLU H . 30588 1 11 . 1 . 1 4 4 GLU HA H 1 3.9665 . . . . . . . X 4 GLU HA . 30588 1 12 . 1 . 1 5 5 LYS H H 1 7.9231 . . . . . . . X 5 LYS H . 30588 1 13 . 1 . 1 5 5 LYS HA H 1 4.4331 . . . . . . . X 5 LYS HA . 30588 1 14 . 1 . 1 5 5 LYS HB2 H 1 1.9136 . . . . . . . X 5 LYS HB2 . 30588 1 15 . 1 . 1 6 6 ILE H H 1 7.8022 . . . . . . . X 6 ILE H . 30588 1 16 . 1 . 1 6 6 ILE HA H 1 4.2628 . . . . . . . X 6 ILE HA . 30588 1 17 . 1 . 1 6 6 ILE HB H 1 1.8355 . . . . . . . X 6 ILE HB . 30588 1 18 . 1 . 1 7 7 ARG H H 1 8.2092 . . . . . . . X 7 ARG H . 30588 1 19 . 1 . 1 7 7 ARG HA H 1 3.96 . . . . . . . X 7 ARG HA . 30588 1 20 . 1 . 1 8 8 LYS H H 1 8.2766 . . . . . . . X 8 LYS H . 30588 1 21 . 1 . 1 8 8 LYS HA H 1 3.7873 . . . . . . . X 8 LYS HA . 30588 1 22 . 1 . 1 8 8 LYS HB2 H 1 1.9632 . . . . . . . X 8 LYS HB2 . 30588 1 23 . 1 . 1 9 9 LYS H H 1 8.105 . . . . . . . X 9 LYS H . 30588 1 24 . 1 . 1 9 9 LYS HA H 1 4.0144 . . . . . . . X 9 LYS HA . 30588 1 25 . 1 . 1 9 9 LYS HB2 H 1 2.1184 . . . . . . . X 9 LYS HB2 . 30588 1 26 . 1 . 1 9 9 LYS HB3 H 1 1.8852 . . . . . . . X 9 LYS HB3 . 30588 1 27 . 1 . 1 10 10 LEU H H 1 7.8425 . . . . . . . X 10 LEU H . 30588 1 28 . 1 . 1 10 10 LEU HA H 1 4.1492 . . . . . . . X 10 LEU HA . 30588 1 29 . 1 . 1 11 11 LYS H H 1 7.7757 . . . . . . . X 11 LYS H . 30588 1 30 . 1 . 1 11 11 LYS HA H 1 3.9718 . . . . . . . X 11 LYS HA . 30588 1 31 . 1 . 1 12 12 ASN H H 1 7.932 . . . . . . . X 12 ASN H . 30588 1 32 . 1 . 1 12 12 ASN HA H 1 4.2195 . . . . . . . X 12 ASN HA . 30588 1 33 . 1 . 1 12 12 ASN HB2 H 1 2.975 . . . . . . . X 12 ASN HB2 . 30588 1 34 . 1 . 1 12 12 ASN HB3 H 1 2.8882 . . . . . . . X 12 ASN HB3 . 30588 1 35 . 1 . 1 13 13 GLU H H 1 8.6179 . . . . . . . X 13 GLU H . 30588 1 36 . 1 . 1 13 13 GLU HA H 1 4.2415 . . . . . . . X 13 GLU HA . 30588 1 37 . 1 . 1 14 14 ILE H H 1 7.8045 . . . . . . . X 14 ILE H . 30588 1 38 . 1 . 1 14 14 ILE HA H 1 3.8582 . . . . . . . X 14 ILE HA . 30588 1 39 . 1 . 1 14 14 ILE HB H 1 1.9303 . . . . . . . X 14 ILE HB . 30588 1 40 . 1 . 1 15 15 LYS H H 1 7.9506 . . . . . . . X 15 LYS H . 30588 1 41 . 1 . 1 15 15 LYS HA H 1 4.2182 . . . . . . . X 15 LYS HA . 30588 1 42 . 1 . 1 16 16 LYS H H 1 7.7269 . . . . . . . X 16 LYS H . 30588 1 43 . 1 . 1 16 16 LYS HA H 1 4.0824 . . . . . . . X 16 LYS HA . 30588 1 44 . 1 . 1 17 17 LYS H H 1 8.2102 . . . . . . . X 17 LYS H . 30588 1 45 . 1 . 1 17 17 LYS HA H 1 4.1474 . . . . . . . X 17 LYS HA . 30588 1 46 . 1 . 1 18 18 TRP H H 1 7.4083 . . . . . . . X 18 TRP H . 30588 1 47 . 1 . 1 18 18 TRP HA H 1 4.445 . . . . . . . X 18 TRP HA . 30588 1 48 . 1 . 1 18 18 TRP HB2 H 1 3.404 . . . . . . . X 18 TRP HB2 . 30588 1 49 . 1 . 1 18 18 TRP HB3 H 1 3.2833 . . . . . . . X 18 TRP HB3 . 30588 1 50 . 1 . 1 19 19 ARG H H 1 8.5543 . . . . . . . X 19 ARG H . 30588 1 51 . 1 . 1 19 19 ARG HA H 1 4.1474 . . . . . . . X 19 ARG HA . 30588 1 52 . 1 . 1 20 20 LYS H H 1 8.4469 . . . . . . . X 20 LYS H . 30588 1 53 . 1 . 1 20 20 LYS HA H 1 4.2874 . . . . . . . X 20 LYS HA . 30588 1 54 . 1 . 1 20 20 LYS HB2 H 1 1.926 . . . . . . . X 20 LYS HB2 . 30588 1 55 . 1 . 1 21 21 ALA H H 1 7.5772 . . . . . . . X 21 ALA H . 30588 1 56 . 1 . 1 21 21 ALA HA H 1 3.9765 . . . . . . . X 21 ALA HA . 30588 1 57 . 1 . 1 22 22 VAL H H 1 7.7909 . . . . . . . X 22 VAL H . 30588 1 58 . 1 . 1 22 22 VAL HA H 1 3.7577 . . . . . . . X 22 VAL HA . 30588 1 59 . 1 . 1 22 22 VAL HB H 1 1.9264 . . . . . . . X 22 VAL HB . 30588 1 60 . 1 . 1 23 23 ILE H H 1 7.4978 . . . . . . . X 23 ILE H . 30588 1 61 . 1 . 1 23 23 ILE HA H 1 3.9765 . . . . . . . X 23 ILE HA . 30588 1 62 . 1 . 1 24 24 ALA H H 1 7.754 . . . . . . . X 24 ALA H . 30588 1 63 . 1 . 1 24 24 ALA HA H 1 4.2628 . . . . . . . X 24 ALA HA . 30588 1 64 . 1 . 1 24 24 ALA HB1 H 1 1.277 . . . . . . . X 24 ALA HB1 . 30588 1 65 . 1 . 1 24 24 ALA HB2 H 1 1.277 . . . . . . . X 24 ALA HB2 . 30588 1 66 . 1 . 1 24 24 ALA HB3 H 1 1.277 . . . . . . . X 24 ALA HB3 . 30588 1 67 . 1 . 1 25 25 TRP H H 1 7.6921 . . . . . . . X 25 TRP H . 30588 1 68 . 1 . 1 25 25 TRP HA H 1 4.6013 . . . . . . . X 25 TRP HA . 30588 1 69 . 1 . 1 25 25 TRP HB2 H 1 3.2649 . . . . . . . X 25 TRP HB2 . 30588 1 70 . 1 . 1 25 25 TRP HB3 H 1 3.3175 . . . . . . . X 25 TRP HB3 . 30588 1 stop_ save_