################################### # 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 34320 _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 '1D 1H' . . . 34320 1 2 '2D 1H-1H NOESY' . . . 34320 1 3 '2D 1H-1H TOCSY' . . . 34320 1 4 '2D DQF-COSY' . . . 34320 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 ARG H H 1 8.545 0.000 . . . . . . A 1 ARG H . 34320 1 2 . 1 . 1 2 2 ARG HA H 1 4.255 0.000 . . . . . . A 1 ARG HA . 34320 1 3 . 1 . 1 2 2 ARG HB2 H 1 1.842 0.002 . . . . . . A 1 ARG HB2 . 34320 1 4 . 1 . 1 2 2 ARG HB3 H 1 1.842 0.002 . . . . . . A 1 ARG HB3 . 34320 1 5 . 1 . 1 2 2 ARG HG2 H 1 1.700 0.001 . . . . . . A 1 ARG HG2 . 34320 1 6 . 1 . 1 2 2 ARG HG3 H 1 1.663 0.001 . . . . . . A 1 ARG HG3 . 34320 1 7 . 1 . 1 2 2 ARG HD2 H 1 3.216 0.000 . . . . . . A 1 ARG HD2 . 34320 1 8 . 1 . 1 2 2 ARG HD3 H 1 3.216 0.000 . . . . . . A 1 ARG HD3 . 34320 1 9 . 1 . 1 2 2 ARG HE H 1 7.636 0.002 . . . . . . A 1 ARG HE . 34320 1 10 . 1 . 1 3 3 PRO HA H 1 4.412 0.004 . . . . . . A 2 PRO HA . 34320 1 11 . 1 . 1 3 3 PRO HB2 H 1 2.389 0.000 . . . . . . A 2 PRO HB2 . 34320 1 12 . 1 . 1 3 3 PRO HB3 H 1 2.295 0.004 . . . . . . A 2 PRO HB3 . 34320 1 13 . 1 . 1 3 3 PRO HG2 H 1 1.989 0.001 . . . . . . A 2 PRO HG2 . 34320 1 14 . 1 . 1 3 3 PRO HG3 H 1 1.646 0.000 . . . . . . A 2 PRO HG3 . 34320 1 15 . 1 . 1 3 3 PRO HD2 H 1 3.843 0.001 . . . . . . A 2 PRO HD2 . 34320 1 16 . 1 . 1 3 3 PRO HD3 H 1 3.420 0.100 . . . . . . A 2 PRO HD3 . 34320 1 17 . 1 . 1 4 4 LEU H H 1 8.141 0.000 . . . . . . A 3 LEU H . 34320 1 18 . 1 . 1 4 4 LEU HA H 1 4.242 0.000 . . . . . . A 3 LEU HA . 34320 1 19 . 1 . 1 4 4 LEU HB2 H 1 1.778 0.001 . . . . . . A 3 LEU HB2 . 34320 1 20 . 1 . 1 4 4 LEU HB3 H 1 1.778 0.001 . . . . . . A 3 LEU HB3 . 34320 1 21 . 1 . 1 4 4 LEU HG H 1 1.661 0.001 . . . . . . A 3 LEU HG . 34320 1 22 . 1 . 1 4 4 LEU HD11 H 1 0.852 0.000 . . . . . . A 3 LEU HD11 . 34320 1 23 . 1 . 1 4 4 LEU HD12 H 1 0.852 0.000 . . . . . . A 3 LEU HD12 . 34320 1 24 . 1 . 1 4 4 LEU HD13 H 1 0.852 0.000 . . . . . . A 3 LEU HD13 . 34320 1 25 . 1 . 1 4 4 LEU HD21 H 1 0.922 0.002 . . . . . . A 3 LEU HD21 . 34320 1 26 . 1 . 1 4 4 LEU HD22 H 1 0.922 0.002 . . . . . . A 3 LEU HD22 . 34320 1 27 . 1 . 1 4 4 LEU HD23 H 1 0.922 0.002 . . . . . . A 3 LEU HD23 . 34320 1 28 . 1 . 1 5 5 ASP H H 1 8.162 0.002 . . . . . . A 4 ASP H . 34320 1 29 . 1 . 1 5 5 ASP HA H 1 4.535 0.001 . . . . . . A 4 ASP HA . 34320 1 30 . 1 . 1 5 5 ASP HB2 H 1 2.813 0.000 . . . . . . A 4 ASP HB2 . 34320 1 31 . 1 . 1 5 5 ASP HB3 H 1 2.813 0.000 . . . . . . A 4 ASP HB3 . 34320 1 32 . 1 . 1 6 6 THR H H 1 7.767 0.000 . . . . . . A 5 THR H . 34320 1 33 . 1 . 1 6 6 THR HA H 1 4.328 0.000 . . . . . . A 5 THR HA . 34320 1 34 . 1 . 1 6 6 THR HG21 H 1 1.172 0.004 . . . . . . A 5 THR HG21 . 34320 1 35 . 1 . 1 6 6 THR HG22 H 1 1.172 0.004 . . . . . . A 5 THR HG22 . 34320 1 36 . 1 . 1 6 6 THR HG23 H 1 1.172 0.004 . . . . . . A 5 THR HG23 . 34320 1 37 . 1 . 1 7 7 VAL H H 1 7.543 0.000 . . . . . . A 6 VAL H . 34320 1 38 . 1 . 1 7 7 VAL HA H 1 4.032 0.000 . . . . . . A 6 VAL HA . 34320 1 39 . 1 . 1 7 7 VAL HB H 1 2.124 0.000 . . . . . . A 6 VAL HB . 34320 1 40 . 1 . 1 7 7 VAL HG11 H 1 0.924 0.000 . . . . . . A 6 VAL HG11 . 34320 1 41 . 1 . 1 7 7 VAL HG12 H 1 0.924 0.000 . . . . . . A 6 VAL HG12 . 34320 1 42 . 1 . 1 7 7 VAL HG13 H 1 0.924 0.000 . . . . . . A 6 VAL HG13 . 34320 1 43 . 1 . 1 7 7 VAL HG21 H 1 0.968 0.000 . . . . . . A 6 VAL HG21 . 34320 1 44 . 1 . 1 7 7 VAL HG22 H 1 0.968 0.000 . . . . . . A 6 VAL HG22 . 34320 1 45 . 1 . 1 7 7 VAL HG23 H 1 0.968 0.000 . . . . . . A 6 VAL HG23 . 34320 1 46 . 1 . 1 8 8 GLN H H 1 8.257 0.000 . . . . . . A 7 GLN H . 34320 1 47 . 1 . 1 8 8 GLN HA H 1 4.390 0.000 . . . . . . A 7 GLN HA . 34320 1 48 . 1 . 1 8 8 GLN HB2 H 1 1.916 0.002 . . . . . . A 7 GLN HB2 . 34320 1 49 . 1 . 1 8 8 GLN HB3 H 1 2.031 0.001 . . . . . . A 7 GLN HB3 . 34320 1 50 . 1 . 1 8 8 GLN HG2 H 1 2.319 0.000 . . . . . . A 7 GLN HG2 . 34320 1 51 . 1 . 1 8 8 GLN HG3 H 1 2.319 0.000 . . . . . . A 7 GLN HG3 . 34320 1 52 . 1 . 1 8 8 GLN HE21 H 1 7.571 0.000 . . . . . . A 7 GLN HE21 . 34320 1 53 . 1 . 1 8 8 GLN HE22 H 1 6.825 0.000 . . . . . . A 7 GLN HE22 . 34320 1 54 . 1 . 1 9 9 ARG H H 1 8.543 0.003 . . . . . . A 8 ARG H . 34320 1 55 . 1 . 1 9 9 ARG HA H 1 4.388 0.001 . . . . . . A 8 ARG HA . 34320 1 56 . 1 . 1 9 9 ARG HB2 H 1 1.765 0.004 . . . . . . A 8 ARG HB2 . 34320 1 57 . 1 . 1 9 9 ARG HB3 H 1 1.765 0.004 . . . . . . A 8 ARG HB3 . 34320 1 58 . 1 . 1 9 9 ARG HG2 H 1 1.657 0.000 . . . . . . A 8 ARG HG2 . 34320 1 59 . 1 . 1 9 9 ARG HG3 H 1 1.657 0.000 . . . . . . A 8 ARG HG3 . 34320 1 60 . 1 . 1 9 9 ARG HD2 H 1 3.165 0.002 . . . . . . A 8 ARG HD2 . 34320 1 61 . 1 . 1 9 9 ARG HD3 H 1 3.165 0.002 . . . . . . A 8 ARG HD3 . 34320 1 62 . 1 . 1 9 9 ARG HE H 1 7.493 0.000 . . . . . . A 8 ARG HE . 34320 1 63 . 1 . 1 10 10 PRO HA H 1 4.484 0.000 . . . . . . A 9 PRO HA . 34320 1 64 . 1 . 1 10 10 PRO HB2 H 1 2.351 0.000 . . . . . . A 9 PRO HB2 . 34320 1 65 . 1 . 1 10 10 PRO HB3 H 1 2.351 0.000 . . . . . . A 9 PRO HB3 . 34320 1 66 . 1 . 1 10 10 PRO HG2 H 1 1.920 0.000 . . . . . . A 9 PRO HG2 . 34320 1 67 . 1 . 1 10 10 PRO HG3 H 1 1.920 0.000 . . . . . . A 9 PRO HG3 . 34320 1 68 . 1 . 1 10 10 PRO HD2 H 1 3.836 0.000 . . . . . . A 9 PRO HD2 . 34320 1 69 . 1 . 1 10 10 PRO HD3 H 1 3.447 0.000 . . . . . . A 9 PRO HD3 . 34320 1 70 . 1 . 1 11 11 LYS H H 1 8.632 0.000 . . . . . . A 10 LYS H . 34320 1 71 . 1 . 1 11 11 LYS HA H 1 4.162 0.000 . . . . . . A 10 LYS HA . 34320 1 72 . 1 . 1 11 11 LYS HB2 H 1 1.774 0.001 . . . . . . A 10 LYS HB2 . 34320 1 73 . 1 . 1 11 11 LYS HB3 H 1 1.774 0.001 . . . . . . A 10 LYS HB3 . 34320 1 74 . 1 . 1 11 11 LYS HG2 H 1 1.414 0.001 . . . . . . A 10 LYS HG2 . 34320 1 75 . 1 . 1 11 11 LYS HG3 H 1 1.471 0.004 . . . . . . A 10 LYS HG3 . 34320 1 76 . 1 . 1 11 11 LYS HD2 H 1 1.657 0.000 . . . . . . A 10 LYS HD2 . 34320 1 77 . 1 . 1 11 11 LYS HD3 H 1 1.657 0.000 . . . . . . A 10 LYS HD3 . 34320 1 78 . 1 . 1 11 11 LYS HE2 H 1 2.973 0.000 . . . . . . A 10 LYS HE2 . 34320 1 79 . 1 . 1 11 11 LYS HE3 H 1 2.973 0.000 . . . . . . A 10 LYS HE3 . 34320 1 80 . 1 . 1 11 11 LYS HZ1 H 1 7.538 0.000 . . . . . . A 10 LYS HZ1 . 34320 1 81 . 1 . 1 11 11 LYS HZ2 H 1 7.538 0.000 . . . . . . A 10 LYS HZ2 . 34320 1 82 . 1 . 1 11 11 LYS HZ3 H 1 7.538 0.000 . . . . . . A 10 LYS HZ3 . 34320 1 83 . 1 . 1 12 12 GLY H H 1 8.508 0.004 . . . . . . A 11 GLY H . 34320 1 84 . 1 . 1 12 12 GLY HA2 H 1 3.727 0.003 . . . . . . A 11 GLY HA2 . 34320 1 85 . 1 . 1 12 12 GLY HA3 H 1 3.938 0.000 . . . . . . A 11 GLY HA2 . 34320 1 86 . 1 . 1 13 13 TYR H H 1 7.945 0.000 . . . . . . A 12 TYR H . 34320 1 87 . 1 . 1 13 13 TYR HA H 1 4.449 0.001 . . . . . . A 12 TYR HA . 34320 1 88 . 1 . 1 13 13 TYR HB2 H 1 2.823 0.000 . . . . . . A 12 TYR HB2 . 34320 1 89 . 1 . 1 13 13 TYR HB3 H 1 3.019 0.000 . . . . . . A 12 TYR HB3 . 34320 1 90 . 1 . 1 13 13 TYR HD1 H 1 7.011 0.001 . . . . . . A 12 TYR HD1 . 34320 1 91 . 1 . 1 13 13 TYR HD2 H 1 7.011 0.001 . . . . . . A 12 TYR HD2 . 34320 1 92 . 1 . 1 13 13 TYR HE1 H 1 6.764 0.000 . . . . . . A 12 TYR HE1 . 34320 1 93 . 1 . 1 13 13 TYR HE2 H 1 6.764 0.000 . . . . . . A 12 TYR HE2 . 34320 1 94 . 1 . 1 14 14 NH2 HN1 H 1 7.606 0.002 . . . . . . A 13 NH2 HN1 . 34320 1 95 . 1 . 1 14 14 NH2 HN2 H 1 7.080 0.000 . . . . . . A 13 NH2 HN2 . 34320 1 stop_ save_