################################### # 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 15704 _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 6 '2D 1H-1H TOCSY' . . . 15704 1 7 '2D 1H-1H NOESY' . . . 15704 1 8 '3D 13C ed 12C filt NOESY' . . . 15704 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 . 1 1 1 1 LYS HA H 1 4.28 0.02 . 1 . . . . 1 LYS HA . 15704 1 2 . 1 1 1 1 LYS HB2 H 1 1.81 0.02 . 2 . . . . 1 LYS HB2 . 15704 1 3 . 1 1 1 1 LYS HB3 H 1 1.81 0.02 . 2 . . . . 1 LYS HB3 . 15704 1 4 . 1 1 1 1 LYS HD2 H 1 1.70 0.02 . 2 . . . . 1 LYS HD2 . 15704 1 5 . 1 1 1 1 LYS HD3 H 1 1.70 0.02 . 2 . . . . 1 LYS HD3 . 15704 1 6 . 1 1 1 1 LYS HE2 H 1 2.93 0.02 . 2 . . . . 1 LYS HE2 . 15704 1 7 . 1 1 1 1 LYS HE3 H 1 2.93 0.02 . 2 . . . . 1 LYS HE3 . 15704 1 8 . 1 1 1 1 LYS HG2 H 1 1.42 0.02 . 2 . . . . 1 LYS HG2 . 15704 1 9 . 1 1 1 1 LYS HG3 H 1 1.42 0.02 . 2 . . . . 1 LYS HG3 . 15704 1 10 . 1 1 2 2 LYS HA H 1 4.05 0.02 . 1 . . . . 2 LYS HA . 15704 1 11 . 1 1 2 2 LYS HB2 H 1 1.75 0.02 . 2 . . . . 2 LYS HB2 . 15704 1 12 . 1 1 2 2 LYS HB3 H 1 1.75 0.02 . 2 . . . . 2 LYS HB3 . 15704 1 13 . 1 1 2 2 LYS HD2 H 1 1.63 0.02 . 2 . . . . 2 LYS HD2 . 15704 1 14 . 1 1 2 2 LYS HD3 H 1 1.63 0.02 . 2 . . . . 2 LYS HD3 . 15704 1 15 . 1 1 2 2 LYS HE2 H 1 2.93 0.02 . 2 . . . . 2 LYS HE2 . 15704 1 16 . 1 1 2 2 LYS HE3 H 1 2.93 0.02 . 2 . . . . 2 LYS HE3 . 15704 1 17 . 1 1 2 2 LYS HG2 H 1 1.30 0.02 . 2 . . . . 2 LYS HG2 . 15704 1 18 . 1 1 2 2 LYS HG3 H 1 1.30 0.02 . 2 . . . . 2 LYS HG3 . 15704 1 19 . 1 1 3 3 ALA HA H 1 3.96 0.02 . 1 . . . . 3 ALA HA . 15704 1 20 . 1 1 3 3 ALA HB1 H 1 1.20 0.02 . 1 . . . . 3 ALA MB . 15704 1 21 . 1 1 3 3 ALA HB2 H 1 1.20 0.02 . 1 . . . . 3 ALA MB . 15704 1 22 . 1 1 3 3 ALA HB3 H 1 1.20 0.02 . 1 . . . . 3 ALA MB . 15704 1 23 . 1 1 4 4 VAL H H 1 7.93 0.02 . 1 . . . . 4 VAL H . 15704 1 24 . 1 1 4 4 VAL HA H 1 4.04 0.02 . 1 . . . . 4 VAL HA . 15704 1 25 . 1 1 4 4 VAL HB H 1 1.94 0.02 . 1 . . . . 4 VAL HB . 15704 1 26 . 1 1 4 4 VAL HG11 H 1 0.84 0.02 . 2 . . . . 4 VAL MG1 . 15704 1 27 . 1 1 4 4 VAL HG12 H 1 0.84 0.02 . 2 . . . . 4 VAL MG1 . 15704 1 28 . 1 1 4 4 VAL HG13 H 1 0.84 0.02 . 2 . . . . 4 VAL MG1 . 15704 1 29 . 1 1 4 4 VAL HG21 H 1 0.78 0.02 . 2 . . . . 4 VAL MG2 . 15704 1 30 . 1 1 4 4 VAL HG22 H 1 0.78 0.02 . 2 . . . . 4 VAL MG2 . 15704 1 31 . 1 1 4 4 VAL HG23 H 1 0.78 0.02 . 2 . . . . 4 VAL MG2 . 15704 1 32 . 1 1 4 4 VAL N N 15 119.6 0.1 . 1 . . . . 4 VAL N . 15704 1 33 . 1 1 5 5 TRP HA H 1 4.53 0.02 . 1 . . . . 5 TRP HA . 15704 1 34 . 1 1 5 5 TRP HB2 H 1 3.01 0.02 . 2 . . . . 5 TRP HB2 . 15704 1 35 . 1 1 5 5 TRP HB3 H 1 3.01 0.02 . 2 . . . . 5 TRP HB3 . 15704 1 36 . 1 1 5 5 TRP HZ2 H 1 7.30 0.02 . 1 . . . . 5 TRP HZ2 . 15704 1 37 . 1 1 5 5 TRP HZ3 H 1 7.30 0.02 . 1 . . . . 5 TRP HZ3 . 15704 1 38 . 1 1 6 6 HIS HA H 1 3.62 0.02 . 1 . . . . 6 HIS HA . 15704 1 39 . 1 1 6 6 HIS HB2 H 1 3.12 0.02 . 2 . . . . 6 HIS HB2 . 15704 1 40 . 1 1 6 6 HIS HB3 H 1 3.12 0.02 . 2 . . . . 6 HIS HB3 . 15704 1 41 . 1 1 6 6 HIS HD2 H 1 7.95 0.02 . 1 . . . . 6 HIS HD2 . 15704 1 42 . 1 1 6 6 HIS HE1 H 1 8.32 0.02 . 1 . . . . 6 HIS HE1 . 15704 1 43 . 1 1 7 7 LYS H H 1 7.56 0.02 . 1 . . . . 7 LYS H . 15704 1 44 . 1 1 7 7 LYS HA H 1 3.87 0.02 . 1 . . . . 7 LYS HA . 15704 1 45 . 1 1 7 7 LYS HB2 H 1 1.86 0.02 . 2 . . . . 7 LYS HB2 . 15704 1 46 . 1 1 7 7 LYS HB3 H 1 1.86 0.02 . 2 . . . . 7 LYS HB3 . 15704 1 47 . 1 1 7 7 LYS HD2 H 1 1.62 0.02 . 2 . . . . 7 LYS HD2 . 15704 1 48 . 1 1 7 7 LYS HD3 H 1 1.62 0.02 . 2 . . . . 7 LYS HD3 . 15704 1 49 . 1 1 7 7 LYS HE2 H 1 3.00 0.02 . 2 . . . . 7 LYS HE2 . 15704 1 50 . 1 1 7 7 LYS HE3 H 1 3.00 0.02 . 2 . . . . 7 LYS HE3 . 15704 1 51 . 1 1 7 7 LYS HG2 H 1 1.69 0.02 . 2 . . . . 7 LYS HG2 . 15704 1 52 . 1 1 7 7 LYS HG3 H 1 1.69 0.02 . 2 . . . . 7 LYS HG3 . 15704 1 53 . 1 1 7 7 LYS N N 15 122 0.1 . 1 . . . . 7 LYS N . 15704 1 54 . 1 1 8 8 LEU H H 1 7.62 0.02 . 1 . . . . 8 LEU H . 15704 1 55 . 1 1 8 8 LEU HA H 1 3.91 0.02 . 1 . . . . 8 LEU HA . 15704 1 56 . 1 1 8 8 LEU HB2 H 1 1.68 0.02 . 2 . . . . 8 LEU HB2 . 15704 1 57 . 1 1 8 8 LEU HB3 H 1 1.68 0.02 . 2 . . . . 8 LEU HB3 . 15704 1 58 . 1 1 8 8 LEU HD11 H 1 0.75 0.02 . 2 . . . . 8 LEU MD1 . 15704 1 59 . 1 1 8 8 LEU HD12 H 1 0.75 0.02 . 2 . . . . 8 LEU MD1 . 15704 1 60 . 1 1 8 8 LEU HD13 H 1 0.75 0.02 . 2 . . . . 8 LEU MD1 . 15704 1 61 . 1 1 8 8 LEU HD21 H 1 0.68 0.02 . 2 . . . . 8 LEU MD2 . 15704 1 62 . 1 1 8 8 LEU HD22 H 1 0.68 0.02 . 2 . . . . 8 LEU MD2 . 15704 1 63 . 1 1 8 8 LEU HD23 H 1 0.68 0.02 . 2 . . . . 8 LEU MD2 . 15704 1 64 . 1 1 8 8 LEU N N 15 119.3 0.1 . 1 . . . . 8 LEU N . 15704 1 65 . 1 1 9 9 LEU H H 1 7.81 0.02 . 1 . . . . 9 LEU H . 15704 1 66 . 1 1 9 9 LEU HA H 1 3.86 0.02 . 1 . . . . 9 LEU HA . 15704 1 67 . 1 1 9 9 LEU HB2 H 1 1.65 0.02 . 2 . . . . 9 LEU HB2 . 15704 1 68 . 1 1 9 9 LEU HB3 H 1 1.65 0.02 . 2 . . . . 9 LEU HB3 . 15704 1 69 . 1 1 9 9 LEU HD11 H 1 0.79 0.02 . 2 . . . . 9 LEU MD1 . 15704 1 70 . 1 1 9 9 LEU HD12 H 1 0.79 0.02 . 2 . . . . 9 LEU MD1 . 15704 1 71 . 1 1 9 9 LEU HD13 H 1 0.79 0.02 . 2 . . . . 9 LEU MD1 . 15704 1 72 . 1 1 9 9 LEU HD21 H 1 0.76 0.02 . 2 . . . . 9 LEU MD2 . 15704 1 73 . 1 1 9 9 LEU HD22 H 1 0.76 0.02 . 2 . . . . 9 LEU MD2 . 15704 1 74 . 1 1 9 9 LEU HD23 H 1 0.76 0.02 . 2 . . . . 9 LEU MD2 . 15704 1 75 . 1 1 9 9 LEU N N 15 120.9 0.1 . 1 . . . . 9 LEU N . 15704 1 76 . 1 1 10 10 SER H H 1 7.84 0.02 . 1 . . . . 10 SER H . 15704 1 77 . 1 1 10 10 SER HA H 1 4.44 0.02 . 1 . . . . 10 SER HA . 15704 1 78 . 1 1 10 10 SER HB2 H 1 3.83 0.02 . 2 . . . . 10 SER HB2 . 15704 1 79 . 1 1 10 10 SER HB3 H 1 3.83 0.02 . 2 . . . . 10 SER HB3 . 15704 1 80 . 1 1 10 10 SER N N 15 116.3 0.1 . 1 . . . . 10 SER N . 15704 1 81 . 1 1 11 11 LYS H H 1 7.60 0.02 . 1 . . . . 11 LYS H . 15704 1 82 . 1 1 11 11 LYS HA H 1 4.18 0.02 . 1 . . . . 11 LYS HA . 15704 1 83 . 1 1 11 11 LYS HB2 H 1 1.81 0.02 . 2 . . . . 11 LYS HB2 . 15704 1 84 . 1 1 11 11 LYS HB3 H 1 1.81 0.02 . 2 . . . . 11 LYS HB3 . 15704 1 85 . 1 1 11 11 LYS HD2 H 1 1.71 0.02 . 2 . . . . 11 LYS HD2 . 15704 1 86 . 1 1 11 11 LYS HD3 H 1 1.71 0.02 . 2 . . . . 11 LYS HD3 . 15704 1 87 . 1 1 11 11 LYS HE2 H 1 2.99 0.02 . 2 . . . . 11 LYS HE2 . 15704 1 88 . 1 1 11 11 LYS HE3 H 1 2.99 0.02 . 2 . . . . 11 LYS HE3 . 15704 1 89 . 1 1 11 11 LYS HG2 H 1 1.42 0.02 . 2 . . . . 11 LYS HG2 . 15704 1 90 . 1 1 11 11 LYS HG3 H 1 1.42 0.02 . 2 . . . . 11 LYS HG3 . 15704 1 91 . 1 1 11 11 LYS N N 15 120.3 0.1 . 1 . . . . 11 LYS N . 15704 1 92 . 1 1 12 12 GLN H H 1 7.84 0.02 . 1 . . . . 12 GLN H . 15704 1 93 . 1 1 12 12 GLN HA H 1 4.28 0.02 . 1 . . . . 12 GLN HA . 15704 1 94 . 1 1 12 12 GLN HB2 H 1 1.94 0.02 . 2 . . . . 12 GLN HB2 . 15704 1 95 . 1 1 12 12 GLN HB3 H 1 2.09 0.02 . 2 . . . . 12 GLN HB3 . 15704 1 96 . 1 1 12 12 GLN HG2 H 1 2.34 0.02 . 2 . . . . 12 GLN HG2 . 15704 1 97 . 1 1 12 12 GLN HG3 H 1 2.34 0.02 . 2 . . . . 12 GLN HG3 . 15704 1 98 . 1 1 12 12 GLN N N 15 127.3 0.1 . 1 . . . . 12 GLN N . 15704 1 stop_ save_