################################### # 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 20086 _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 1 '2D 1H-1H NOESY' . . . 20086 1 2 '2D 1H-1H TOCSY' . . . 20086 1 3 '2D DQF-COSY' . . . 20086 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 PHE HA H 1 4.20 0.025 . 1 . . . . 1 PHE HA . 20086 1 2 . 1 1 1 1 PHE HB2 H 1 3.01 0.0035 . 2 . . . . 1 PHE HB2 . 20086 1 3 . 1 1 1 1 PHE HB3 H 1 3.04 0.0035 . 2 . . . . 1 PHE HB3 . 20086 1 4 . 1 1 2 2 GLY H H 1 8.48 0.0035 . 1 . . . . 2 GLY H . 20086 1 5 . 1 1 2 2 GLY HA2 H 1 3.79 0.025 . 1 . . . . 2 GLY HA2 . 20086 1 6 . 1 1 3 3 GLY H H 1 7.81 0.0035 . 1 . . . . 3 GLY H . 20086 1 7 . 1 1 3 3 GLY HA2 H 1 3.67 0.025 . 1 . . . . 3 GLY HA2 . 20086 1 8 . 1 1 4 4 PHE H H 1 8.19 0.0035 . 1 . . . . 4 PHE H . 20086 1 9 . 1 1 4 4 PHE HA H 1 4.51 0.025 . 1 . . . . 4 PHE HA . 20086 1 10 . 1 1 4 4 PHE HB2 H 1 2.93 0.0035 . 2 . . . . 4 PHE HB2 . 20086 1 11 . 1 1 4 4 PHE HB3 H 1 2.86 0.0035 . 2 . . . . 4 PHE HB3 . 20086 1 12 . 1 1 5 5 THR H H 1 8.11 0.0035 . 1 . . . . 5 THR H . 20086 1 13 . 1 1 5 5 THR HA H 1 4.01 0.025 . 1 . . . . 5 THR HA . 20086 1 14 . 1 1 5 5 THR HB H 1 3.98 0.025 . 1 . . . . 5 THR HB . 20086 1 15 . 1 1 6 6 GLY H H 1 7.87 0.0035 . 1 . . . . 6 GLY H . 20086 1 16 . 1 1 6 6 GLY HA2 H 1 3.98 0.025 . 1 . . . . 6 GLY HA2 . 20086 1 17 . 1 1 7 7 LYS H H 1 7.91 0.0035 . 1 . . . . 7 LYS H . 20086 1 18 . 1 1 7 7 LYS HA H 1 4.00 0.025 . 1 . . . . 7 LYS HA . 20086 1 19 . 1 1 7 7 LYS HB2 H 1 1.62 0.025 . 1 . . . . 7 LYS HB2 . 20086 1 20 . 1 1 7 7 LYS HD2 H 1 1.27 0.025 . 2 . . . . 7 LYS HD2 . 20086 1 21 . 1 1 7 7 LYS HD3 H 1 1.35 0.025 . 2 . . . . 7 LYS HD3 . 20086 1 22 . 1 1 7 7 LYS HE2 H 1 2.78 0.025 . 2 . . . . 7 LYS HE2 . 20086 1 23 . 1 1 7 7 LYS HE3 H 1 3.38 0.025 . 2 . . . . 7 LYS HE3 . 20086 1 24 . 1 1 7 7 LYS HG2 H 1 1.09 0.025 . 1 . . . . 7 LYS HG2 . 20086 1 25 . 1 1 8 8 ARG H H 1 8.24 0.0035 . 1 . . . . 8 ARG H . 20086 1 26 . 1 1 8 8 ARG HA H 1 3.88 0.025 . 1 . . . . 8 ARG HA . 20086 1 27 . 1 1 8 8 ARG HB2 H 1 1.64 0.025 . 1 . . . . 8 ARG HB2 . 20086 1 28 . 1 1 8 8 ARG HD2 H 1 2.92 0.025 . 1 . . . . 8 ARG HD2 . 20086 1 29 . 1 1 8 8 ARG HG2 H 1 1.39 0.025 . 2 . . . . 8 ARG HG2 . 20086 1 30 . 1 1 8 8 ARG HG3 H 1 1.50 0.025 . 2 . . . . 8 ARG HG3 . 20086 1 31 . 1 1 9 9 LYS H H 1 7.67 0.0035 . 1 . . . . 9 LYS H . 20086 1 32 . 1 1 9 9 LYS HA H 1 3.85 0.025 . 1 . . . . 9 LYS HA . 20086 1 33 . 1 1 9 9 LYS HB2 H 1 1.66 0.025 . 1 . . . . 9 LYS HB2 . 20086 1 34 . 1 1 9 9 LYS HD2 H 1 1.46 0.025 . 2 . . . . 9 LYS HD2 . 20086 1 35 . 1 1 9 9 LYS HD3 H 1 1.52 0.025 . 2 . . . . 9 LYS HD3 . 20086 1 36 . 1 1 9 9 LYS HE2 H 1 2.74 0.025 . 1 . . . . 9 LYS HE2 . 20086 1 37 . 1 1 9 9 LYS HG2 H 1 1.13 0.025 . 2 . . . . 9 LYS HG2 . 20086 1 38 . 1 1 9 9 LYS HG3 H 1 1.19 0.025 . 2 . . . . 9 LYS HG3 . 20086 1 39 . 1 1 10 10 SER H H 1 8.01 0.0035 . 1 . . . . 10 SER H . 20086 1 40 . 1 1 10 10 SER HA H 1 3.70 0.025 . 1 . . . . 10 SER HA . 20086 1 41 . 1 1 10 10 SER HB2 H 1 3.60 0.025 . 1 . . . . 10 SER HB2 . 20086 1 42 . 1 1 11 11 ASP H H 1 8.62 0.0035 . 1 . . . . 11 ASP H . 20086 1 43 . 1 1 11 11 ASP HA H 1 4.54 0.025 . 1 . . . . 11 ASP HA . 20086 1 44 . 1 1 11 11 ASP HB2 H 1 2.64 0.025 . 2 . . . . 11 ASP HB2 . 20086 1 45 . 1 1 11 11 ASP HB3 H 1 2.52 0.025 . 2 . . . . 11 ASP HB3 . 20086 1 46 . 1 1 12 12 ARG H H 1 7.63 0.0035 . 1 . . . . 12 ARG H . 20086 1 47 . 1 1 12 12 ARG HA H 1 4.04 0.025 . 1 . . . . 12 ARG HA . 20086 1 48 . 1 1 12 12 ARG HB2 H 1 1.66 0.025 . 1 . . . . 12 ARG HB2 . 20086 1 49 . 1 1 12 12 ARG HE H 1 7.06 0.0035 . 1 . . . . 12 ARG HE . 20086 1 50 . 1 1 12 12 ARG HG2 H 1 1.54 0.025 . 1 . . . . 12 ARG HG2 . 20086 1 51 . 1 1 12 12 ARG HG3 H 1 1.44 0.025 . 1 . . . . 12 ARG HG3 . 20086 1 52 . 1 1 13 13 LYS H H 1 7.85 0.0035 . 1 . . . . 13 LYS H . 20086 1 53 . 1 1 13 13 LYS HA H 1 4.03 0.025 . 1 . . . . 13 LYS HA . 20086 1 54 . 1 1 13 13 LYS HB2 H 1 1.69 0.025 . 1 . . . . 13 LYS HB2 . 20086 1 55 . 1 1 13 13 LYS HD2 H 1 1.48 0.025 . 1 . . . . 13 LYS HD2 . 20086 1 56 . 1 1 13 13 LYS HE2 H 1 2.82 0.025 . 1 . . . . 13 LYS HE2 . 20086 1 57 . 1 1 13 13 LYS HG2 H 1 1.16 0.025 . 2 . . . . 13 LYS HG2 . 20086 1 58 . 1 1 13 13 LYS HG3 H 1 1.22 0.025 . 2 . . . . 13 LYS HG3 . 20086 1 59 . 1 1 14 14 LYS H H 1 7.89 0.0035 . 1 . . . . 14 LYS H . 20086 1 60 . 1 1 14 14 LYS HA H 1 3.99 0.025 . 1 . . . . 14 LYS HA . 20086 1 61 . 1 1 14 14 LYS HB2 H 1 2.47 0.025 . 1 . . . . 14 LYS HB2 . 20086 1 62 . 1 1 14 14 LYS HD2 H 1 1.63 0.025 . 1 . . . . 14 LYS HD2 . 20086 1 63 . 1 1 14 14 LYS HE2 H 1 2.58 0.025 . 2 . . . . 14 LYS HE2 . 20086 1 64 . 1 1 14 14 LYS HE3 H 1 3.30 0.025 . 2 . . . . 14 LYS HE3 . 20086 1 65 . 1 1 14 14 LYS HG2 H 1 1.20 0.025 . 2 . . . . 14 LYS HG2 . 20086 1 66 . 1 1 14 14 LYS HG3 H 1 1.38 0.025 . 2 . . . . 14 LYS HG3 . 20086 1 67 . 1 1 15 15 ALA H H 1 8.03 0.0035 . 1 . . . . 15 ALA H . 20086 1 68 . 1 1 15 15 ALA HA H 1 3.87 0.025 . 1 . . . . 15 ALA HA . 20086 1 69 . 1 1 15 15 ALA HB1 H 1 1.25 0.025 . 1 . . . . 15 ALA MB . 20086 1 70 . 1 1 15 15 ALA HB2 H 1 1.25 0.025 . 1 . . . . 15 ALA MB . 20086 1 71 . 1 1 15 15 ALA HB3 H 1 1.25 0.025 . 1 . . . . 15 ALA MB . 20086 1 72 . 1 1 16 16 ASN H H 1 7.78 0.0035 . 1 . . . . 16 ASN H . 20086 1 73 . 1 1 16 16 ASN HA H 1 4.34 0.025 . 1 . . . . 16 ASN HA . 20086 1 74 . 1 1 16 16 ASN HB2 H 1 2.66 0.025 . 1 . . . . 16 ASN HB2 . 20086 1 75 . 1 1 17 17 GLN H H 1 7.95 0.0035 . 1 . . . . 17 GLN H . 20086 1 76 . 1 1 17 17 GLN HA H 1 3.92 0.025 . 1 . . . . 17 GLN HA . 20086 1 77 . 1 1 17 17 GLN HB2 H 1 2.20 0.0035 . 1 . . . . 17 GLN HB2 . 20086 1 78 . 1 1 17 17 GLN HG2 H 1 2.13 0.0035 . 1 . . . . 17 GLN HG2 . 20086 1 79 . 1 1 18 18 ASP H H 1 8.16 0.0035 . 1 . . . . 18 ASP H . 20086 1 80 . 1 1 18 18 ASP HA H 1 4.43 0.025 . 1 . . . . 18 ASP HA . 20086 1 81 . 1 1 18 18 ASP HB2 H 1 2.69 0.025 . 2 . . . . 18 ASP HB2 . 20086 1 82 . 1 1 18 18 ASP HB3 H 1 2.44 0.035 . 2 . . . . 18 ASP HB3 . 20086 1 stop_ save_