################################### # 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 34215 _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' . . . 34215 1 2 '2D 1H-1H NOESY' . . . 34215 1 3 '2D DQF-COSY' . . . 34215 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.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 2.02 0.01 . 1 . . . . A 1 ACE H1 . 34215 1 2 . 1 1 2 2 ASP H H 1 8.31 0.01 . 1 . . . . A 2 ASP H . 34215 1 3 . 1 1 2 2 ASP HA H 1 4.89 0.01 . 1 . . . . A 2 ASP HA . 34215 1 4 . 1 1 2 2 ASP HB2 H 1 2.75 0.01 . 2 . . . . A 2 ASP HB2 . 34215 1 5 . 1 1 2 2 ASP HB3 H 1 2.67 0.01 . 2 . . . . A 2 ASP HB3 . 34215 1 6 . 1 1 3 3 PRO HA H 1 4.47 0.01 . 1 . . . . A 3 PRO HA . 34215 1 7 . 1 1 3 3 PRO HB2 H 1 2.40 0.01 . 2 . . . . A 3 PRO HB2 . 34215 1 8 . 1 1 3 3 PRO HB3 H 1 1.99 0.01 . 2 . . . . A 3 PRO HB3 . 34215 1 9 . 1 1 3 3 PRO HG2 H 1 2.09 0.01 . 1 . . . . A 3 PRO HG2 . 34215 1 10 . 1 1 3 3 PRO HG3 H 1 2.09 0.01 . 1 . . . . A 3 PRO HG3 . 34215 1 11 . 1 1 3 3 PRO HD2 H 1 4.00 0.01 . 2 . . . . A 3 PRO HD2 . 34215 1 12 . 1 1 3 3 PRO HD3 H 1 3.90 0.01 . 2 . . . . A 3 PRO HD3 . 34215 1 13 . 1 1 4 4 GLN H H 1 8.44 0.01 . 1 . . . . A 4 GLN H . 34215 1 14 . 1 1 4 4 GLN HA H 1 4.18 0.01 . 1 . . . . A 4 GLN HA . 34215 1 15 . 1 1 4 4 GLN HB2 H 1 2.12 0.01 . 1 . . . . A 4 GLN HB2 . 34215 1 16 . 1 1 4 4 GLN HB3 H 1 2.12 0.01 . 1 . . . . A 4 GLN HB3 . 34215 1 17 . 1 1 4 4 GLN HG2 H 1 2.40 0.01 . 2 . . . . A 4 GLN HG2 . 34215 1 18 . 1 1 4 4 GLN HG3 H 1 2.34 0.01 . 2 . . . . A 4 GLN HG3 . 34215 1 19 . 1 1 5 5 HIS H H 1 7.95 0.01 . 1 . . . . A 5 HIS H . 34215 1 20 . 1 1 5 5 HIS HA H 1 4.36 0.01 . 1 . . . . A 5 HIS HA . 34215 1 21 . 1 1 5 5 HIS HB2 H 1 3.19 0.01 . 1 . . . . A 5 HIS HB2 . 34215 1 22 . 1 1 5 5 HIS HB3 H 1 3.19 0.01 . 1 . . . . A 5 HIS HB3 . 34215 1 23 . 1 1 5 5 HIS HD1 H 1 7.05 0.01 . 1 . . . . A 5 HIS HD1 . 34215 1 24 . 1 1 5 5 HIS HE1 H 1 7.82 0.01 . 1 . . . . A 5 HIS HE1 . 34215 1 25 . 1 1 6 6 MK8 HB H 1 2.03 0.01 . 2 . . . . A 6 MK8 HB . 34215 1 26 . 1 1 6 6 MK8 HB1 H 1 1.43 0.01 . 1 . . . . A 6 MK8 HB1 . 34215 1 27 . 1 1 6 6 MK8 HB1A H 1 1.43 0.01 . 1 . . . . A 6 MK8 HB1A . 34215 1 28 . 1 1 6 6 MK8 HB1B H 1 1.43 0.01 . 1 . . . . A 6 MK8 HB1B . 34215 1 29 . 1 1 6 6 MK8 HBA H 1 1.97 0.01 . 2 . . . . A 6 MK8 HBA . 34215 1 30 . 1 1 6 6 MK8 HD H 1 1.98 0.01 . 2 . . . . A 6 MK8 HD . 34215 1 31 . 1 1 6 6 MK8 HDA H 1 1.74 0.01 . 2 . . . . A 6 MK8 HDA . 34215 1 32 . 1 1 6 6 MK8 HE H 1 5.46 0.01 . 1 . . . . A 6 MK8 HE . 34215 1 33 . 1 1 6 6 MK8 HG H 1 1.15 0.01 . 1 . . . . A 6 MK8 HG . 34215 1 34 . 1 1 6 6 MK8 HGA H 1 1.15 0.01 . 1 . . . . A 6 MK8 HGA . 34215 1 35 . 1 1 6 6 MK8 HN H 1 7.98 0.01 . 1 . . . . A 6 MK8 HN . 34215 1 36 . 1 1 7 7 ARG H H 1 8.14 0.01 . 1 . . . . A 7 ARG H . 34215 1 37 . 1 1 7 7 ARG HA H 1 3.96 0.01 . 1 . . . . A 7 ARG HA . 34215 1 38 . 1 1 7 7 ARG HB2 H 1 1.96 0.01 . 2 . . . . A 7 ARG HB2 . 34215 1 39 . 1 1 7 7 ARG HB3 H 1 1.92 0.01 . 2 . . . . A 7 ARG HB3 . 34215 1 40 . 1 1 7 7 ARG HG2 H 1 1.71 0.01 . 1 . . . . A 7 ARG HG2 . 34215 1 41 . 1 1 7 7 ARG HG3 H 1 1.71 0.01 . 1 . . . . A 7 ARG HG3 . 34215 1 42 . 1 1 7 7 ARG HD2 H 1 3.23 0.01 . 1 . . . . A 7 ARG HD2 . 34215 1 43 . 1 1 7 7 ARG HD3 H 1 3.23 0.01 . 1 . . . . A 7 ARG HD3 . 34215 1 44 . 1 1 8 8 LYS H H 1 7.69 0.01 . 1 . . . . A 8 LYS H . 34215 1 45 . 1 1 8 8 LYS HA H 1 4.03 0.01 . 1 . . . . A 8 LYS HA . 34215 1 46 . 1 1 8 8 LYS HB2 H 1 1.95 0.01 . 1 . . . . A 8 LYS HB2 . 34215 1 47 . 1 1 8 8 LYS HB3 H 1 1.95 0.01 . 1 . . . . A 8 LYS HB3 . 34215 1 48 . 1 1 8 8 LYS HG2 H 1 1.62 0.01 . 2 . . . . A 8 LYS HG2 . 34215 1 49 . 1 1 8 8 LYS HG3 H 1 1.43 0.01 . 2 . . . . A 8 LYS HG3 . 34215 1 50 . 1 1 8 8 LYS HD2 H 1 1.72 0.01 . 1 . . . . A 8 LYS HD2 . 34215 1 51 . 1 1 8 8 LYS HD3 H 1 1.72 0.01 . 1 . . . . A 8 LYS HD3 . 34215 1 52 . 1 1 8 8 LYS HE2 H 1 3.00 0.01 . 1 . . . . A 8 LYS HE2 . 34215 1 53 . 1 1 8 8 LYS HE3 H 1 3.00 0.01 . 1 . . . . A 8 LYS HE3 . 34215 1 54 . 1 1 9 9 LEU H H 1 7.48 0.01 . 1 . . . . A 9 LEU H . 34215 1 55 . 1 1 9 9 LEU HA H 1 4.08 0.01 . 1 . . . . A 9 LEU HA . 34215 1 56 . 1 1 9 9 LEU HB2 H 1 1.80 0.01 . 2 . . . . A 9 LEU HB2 . 34215 1 57 . 1 1 9 9 LEU HB3 H 1 1.61 0.01 . 2 . . . . A 9 LEU HB3 . 34215 1 58 . 1 1 9 9 LEU HG H 1 1.51 0.01 . 1 . . . . A 9 LEU HG . 34215 1 59 . 1 1 9 9 LEU HD11 H 1 0.84 0.01 . 2 . . . . A 9 LEU HD11 . 34215 1 60 . 1 1 9 9 LEU HD12 H 1 0.84 0.01 . 2 . . . . A 9 LEU HD12 . 34215 1 61 . 1 1 9 9 LEU HD13 H 1 0.84 0.01 . 2 . . . . A 9 LEU HD13 . 34215 1 62 . 1 1 9 9 LEU HD21 H 1 0.82 0.01 . 2 . . . . A 9 LEU HD21 . 34215 1 63 . 1 1 9 9 LEU HD22 H 1 0.82 0.01 . 2 . . . . A 9 LEU HD22 . 34215 1 64 . 1 1 9 9 LEU HD23 H 1 0.82 0.01 . 2 . . . . A 9 LEU HD23 . 34215 1 65 . 1 1 10 10 MK8 HB H 1 1.99 0.01 . 2 . . . . A 10 MK8 HB . 34215 1 66 . 1 1 10 10 MK8 HB1 H 1 1.46 0.01 . 1 . . . . A 10 MK8 HB1 . 34215 1 67 . 1 1 10 10 MK8 HB1A H 1 1.46 0.01 . 1 . . . . A 10 MK8 HB1A . 34215 1 68 . 1 1 10 10 MK8 HB1B H 1 1.46 0.01 . 1 . . . . A 10 MK8 HB1B . 34215 1 69 . 1 1 10 10 MK8 HBA H 1 1.62 0.01 . 2 . . . . A 10 MK8 HBA . 34215 1 70 . 1 1 10 10 MK8 HD H 1 2.10 0.01 . 2 . . . . A 10 MK8 HD . 34215 1 71 . 1 1 10 10 MK8 HDA H 1 1.73 0.01 . 2 . . . . A 10 MK8 HDA . 34215 1 72 . 1 1 10 10 MK8 HE H 1 5.55 0.01 . 1 . . . . A 10 MK8 HE . 34215 1 73 . 1 1 10 10 MK8 HG H 1 1.50 0.01 . 2 . . . . A 10 MK8 HG . 34215 1 74 . 1 1 10 10 MK8 HGA H 1 1.38 0.01 . 2 . . . . A 10 MK8 HGA . 34215 1 75 . 1 1 10 10 MK8 HN H 1 8.40 0.01 . 1 . . . . A 10 MK8 HN . 34215 1 76 . 1 1 11 11 GLN H H 1 7.91 0.01 . 1 . . . . A 11 GLN H . 34215 1 77 . 1 1 11 11 GLN HA H 1 4.04 0.01 . 1 . . . . A 11 GLN HA . 34215 1 78 . 1 1 11 11 GLN HB2 H 1 2.19 0.01 . 2 . . . . A 11 GLN HB2 . 34215 1 79 . 1 1 11 11 GLN HB3 H 1 2.16 0.01 . 2 . . . . A 11 GLN HB3 . 34215 1 80 . 1 1 11 11 GLN HG2 H 1 2.56 0.01 . 2 . . . . A 11 GLN HG2 . 34215 1 81 . 1 1 11 11 GLN HG3 H 1 2.46 0.01 . 2 . . . . A 11 GLN HG3 . 34215 1 82 . 1 1 12 12 ALA H H 1 7.69 0.01 . 1 . . . . A 12 ALA H . 34215 1 83 . 1 1 12 12 ALA HA H 1 4.27 0.01 . 1 . . . . A 12 ALA HA . 34215 1 84 . 1 1 12 12 ALA HB1 H 1 1.54 0.01 . 1 . . . . A 12 ALA HB1 . 34215 1 85 . 1 1 12 12 ALA HB2 H 1 1.54 0.01 . 1 . . . . A 12 ALA HB2 . 34215 1 86 . 1 1 12 12 ALA HB3 H 1 1.54 0.01 . 1 . . . . A 12 ALA HB3 . 34215 1 87 . 1 1 13 13 ALA H H 1 7.66 0.01 . 1 . . . . A 13 ALA H . 34215 1 88 . 1 1 13 13 ALA HA H 1 4.32 0.01 . 1 . . . . A 13 ALA HA . 34215 1 89 . 1 1 13 13 ALA HB1 H 1 1.50 0.01 . 1 . . . . A 13 ALA HB1 . 34215 1 90 . 1 1 13 13 ALA HB2 H 1 1.50 0.01 . 1 . . . . A 13 ALA HB2 . 34215 1 91 . 1 1 13 13 ALA HB3 H 1 1.50 0.01 . 1 . . . . A 13 ALA HB3 . 34215 1 92 . 1 1 14 14 ARG H H 1 7.84 0.01 . 1 . . . . A 14 ARG H . 34215 1 93 . 1 1 14 14 ARG HA H 1 4.29 0.01 . 1 . . . . A 14 ARG HA . 34215 1 94 . 1 1 14 14 ARG HB2 H 1 1.97 0.01 . 2 . . . . A 14 ARG HB2 . 34215 1 95 . 1 1 14 14 ARG HB3 H 1 1.84 0.01 . 2 . . . . A 14 ARG HB3 . 34215 1 96 . 1 1 14 14 ARG HG2 H 1 1.78 0.01 . 2 . . . . A 14 ARG HG2 . 34215 1 97 . 1 1 14 14 ARG HG3 H 1 1.72 0.01 . 2 . . . . A 14 ARG HG3 . 34215 1 98 . 1 1 14 14 ARG HD2 H 1 3.23 0.01 . 1 . . . . A 14 ARG HD2 . 34215 1 99 . 1 1 14 14 ARG HD3 H 1 3.23 0.01 . 1 . . . . A 14 ARG HD3 . 34215 1 stop_ save_