################################### # 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 36079 _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' 1 $sample_1 isotropic 36079 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36079 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 TYR HA H 1 4.171 0.004 . . . . . . A 1 TYR HA . 36079 1 2 . 1 . 1 1 1 TYR HB2 H 1 3.241 0.001 . . . . . . A 1 TYR HB2 . 36079 1 3 . 1 . 1 1 1 TYR HB3 H 1 2.74 0.003 . . . . . . A 1 TYR HB3 . 36079 1 4 . 1 . 1 1 1 TYR HD1 H 1 6.833 0.001 . . . . . . A 1 TYR HD1 . 36079 1 5 . 1 . 1 1 1 TYR HD2 H 1 6.725 0.001 . . . . . . A 1 TYR HD2 . 36079 1 6 . 1 . 1 2 2 GLU H H 1 8.878 0.005 . . . . . . A 2 GLU H . 36079 1 7 . 1 . 1 2 2 GLU HA H 1 4.635 0.002 . . . . . . A 2 GLU HA . 36079 1 8 . 1 . 1 2 2 GLU HB2 H 1 2.026 0.006 . . . . . . A 2 GLU HB2 . 36079 1 9 . 1 . 1 2 2 GLU HB3 H 1 1.578 0.002 . . . . . . A 2 GLU HB3 . 36079 1 10 . 1 . 1 2 2 GLU HG2 H 1 2.395 0.003 . . . . . . A 2 GLU HG2 . 36079 1 11 . 1 . 1 2 2 GLU HG3 H 1 2.345 0 . . . . . . A 2 GLU HG3 . 36079 1 12 . 1 . 1 3 3 THR H H 1 8.575 0.001 . . . . . . A 3 THR H . 36079 1 13 . 1 . 1 3 3 THR HA H 1 4.461 0.002 . . . . . . A 3 THR HA . 36079 1 14 . 1 . 1 3 3 THR HB H 1 4.221 0.003 . . . . . . A 3 THR HB . 36079 1 15 . 1 . 1 3 3 THR HG21 H 1 1.131 0.002 . . . . . . A 3 THR HG1 . 36079 1 16 . 1 . 1 3 3 THR HG22 H 1 1.131 0.002 . . . . . . A 3 THR HG1 . 36079 1 17 . 1 . 1 3 3 THR HG23 H 1 1.131 0.002 . . . . . . A 3 THR HG1 . 36079 1 18 . 1 . 1 4 4 GLY H H 1 8.559 0.001 . . . . . . A 4 GLY H . 36079 1 19 . 1 . 1 4 4 GLY HA2 H 1 3.968 0.002 . . . . . . A 4 GLY HA2 . 36079 1 20 . 1 . 1 4 4 GLY HA3 H 1 3.821 0.004 . . . . . . A 4 GLY HA3 . 36079 1 21 . 1 . 1 5 5 CYS H H 1 8.207 0.001 . . . . . . A 5 CYS H . 36079 1 22 . 1 . 1 5 5 CYS HA H 1 4.534 0.001 . . . . . . A 5 CYS HA . 36079 1 23 . 1 . 1 5 5 CYS HB2 H 1 2.975 0.009 . . . . . . A 5 CYS HB2 . 36079 1 24 . 1 . 1 5 5 CYS HB3 H 1 2.616 0.002 . . . . . . A 5 CYS HB3 . 36079 1 25 . 1 . 1 6 6 LYS H H 1 8.97 0.003 . . . . . . A 6 LYS H . 36079 1 26 . 1 . 1 6 6 LYS HA H 1 4.051 0.003 . . . . . . A 6 LYS HA . 36079 1 27 . 1 . 1 6 6 LYS HB2 H 1 1.771 0.002 . . . . . . A 6 LYS HB2 . 36079 1 28 . 1 . 1 6 6 LYS HG2 H 1 1.474 0 . . . . . . A 6 LYS HG2 . 36079 1 29 . 1 . 1 6 6 LYS HD2 H 1 1.624 0 . . . . . . A 6 LYS HD2 . 36079 1 30 . 1 . 1 7 7 ARG H H 1 7.631 0.001 . . . . . . A 7 ARG H . 36079 1 31 . 1 . 1 7 7 ARG HA H 1 4.274 0.004 . . . . . . A 7 ARG HA . 36079 1 32 . 1 . 1 7 7 ARG HB2 H 1 1.567 0 . . . . . . A 7 ARG HB2 . 36079 1 33 . 1 . 1 7 7 ARG HB3 H 1 1.555 0.002 . . . . . . A 7 ARG HB3 . 36079 1 34 . 1 . 1 7 7 ARG HG2 H 1 1.496 0.001 . . . . . . A 7 ARG HG2 . 36079 1 35 . 1 . 1 7 7 ARG HE H 1 7.075 0 . . . . . . A 7 ARG HE . 36079 1 36 . 1 . 1 8 8 CYS H H 1 9.313 0.003 . . . . . . A 8 CYS H . 36079 1 37 . 1 . 1 8 8 CYS HA H 1 4.654 0.001 . . . . . . A 8 CYS HA . 36079 1 38 . 1 . 1 8 8 CYS HB2 H 1 3.104 0.009 . . . . . . A 8 CYS HB2 . 36079 1 39 . 1 . 1 8 8 CYS HB3 H 1 2.989 0.003 . . . . . . A 8 CYS HB3 . 36079 1 40 . 1 . 1 9 9 CYS H H 1 8.726 0.004 . . . . . . A 9 CYS H . 36079 1 41 . 1 . 1 9 9 CYS HA H 1 4.888 0.001 . . . . . . A 9 CYS HA . 36079 1 42 . 1 . 1 9 9 CYS HB2 H 1 2.876 0.004 . . . . . . A 9 CYS HB2 . 36079 1 43 . 1 . 1 9 9 CYS HB3 H 1 2.509 0.01 . . . . . . A 9 CYS HB3 . 36079 1 44 . 1 . 1 10 10 TYR H H 1 7.776 0.002 . . . . . . A 10 TYR H . 36079 1 45 . 1 . 1 10 10 TYR HA H 1 4.775 0.002 . . . . . . A 10 TYR HA . 36079 1 46 . 1 . 1 10 10 TYR HB2 H 1 2.998 0.007 . . . . . . A 10 TYR HB2 . 36079 1 47 . 1 . 1 10 10 TYR HB3 H 1 2.803 0.002 . . . . . . A 10 TYR HB3 . 36079 1 48 . 1 . 1 10 10 TYR HD1 H 1 6.981 0.007 . . . . . . A 10 TYR HD1 . 36079 1 49 . 1 . 1 10 10 TYR HD2 H 1 6.792 0.002 . . . . . . A 10 TYR HD2 . 36079 1 50 . 1 . 1 11 11 LEU H H 1 8.824 0.002 . . . . . . A 11 LEU H . 36079 1 51 . 1 . 1 11 11 LEU HA H 1 4.824 0.003 . . . . . . A 11 LEU HA . 36079 1 52 . 1 . 1 11 11 LEU HB2 H 1 1.848 0.004 . . . . . . A 11 LEU HB2 . 36079 1 53 . 1 . 1 11 11 LEU HG H 1 1.512 0.002 . . . . . . A 11 LEU HG . 36079 1 54 . 1 . 1 11 11 LEU HD11 H 1 0.712 0.003 . . . . . . A 11 LEU HD11 . 36079 1 55 . 1 . 1 11 11 LEU HD12 H 1 0.712 0.003 . . . . . . A 11 LEU HD12 . 36079 1 56 . 1 . 1 11 11 LEU HD13 H 1 0.712 0.003 . . . . . . A 11 LEU HD13 . 36079 1 57 . 1 . 1 12 12 ASP H H 1 8.422 0.001 . . . . . . A 12 ASP H . 36079 1 58 . 1 . 1 12 12 ASP HA H 1 3.899 0 . . . . . . A 12 ASP HA . 36079 1 59 . 1 . 1 12 12 ASP HB2 H 1 3.276 0.008 . . . . . . A 12 ASP HB2 . 36079 1 60 . 1 . 1 12 12 ASP HB3 H 1 2.76 0.001 . . . . . . A 12 ASP HB3 . 36079 1 61 . 1 . 1 13 13 GLU H H 1 8.225 0.001 . . . . . . A 13 GLU H . 36079 1 62 . 1 . 1 13 13 GLU HA H 1 3.855 0.003 . . . . . . A 13 GLU HA . 36079 1 63 . 1 . 1 13 13 GLU HB2 H 1 1.488 0 . . . . . . A 13 GLU HB2 . 36079 1 64 . 1 . 1 13 13 GLU HB3 H 1 1.693 0 . . . . . . A 13 GLU HB3 . 36079 1 65 . 1 . 1 13 13 GLU HG2 H 1 1.695 0.002 . . . . . . A 13 GLU HG2 . 36079 1 66 . 1 . 1 14 14 TYR H H 1 8.009 0.005 . . . . . . A 14 TYR H . 36079 1 67 . 1 . 1 14 14 TYR HA H 1 4.406 0.001 . . . . . . A 14 TYR HA . 36079 1 68 . 1 . 1 14 14 TYR HB2 H 1 2.921 0.001 . . . . . . A 14 TYR HB2 . 36079 1 69 . 1 . 1 14 14 TYR HB3 H 1 2.734 0.001 . . . . . . A 14 TYR HB3 . 36079 1 70 . 1 . 1 14 14 TYR HD1 H 1 6.998 0.006 . . . . . . A 14 TYR HD1 . 36079 1 71 . 1 . 1 14 14 TYR HD2 H 1 6.718 0.001 . . . . . . A 14 TYR HD2 . 36079 1 72 . 1 . 1 15 15 GLY H H 1 7.662 0.002 . . . . . . A 15 GLY H . 36079 1 73 . 1 . 1 15 15 GLY HA2 H 1 3.644 0.004 . . . . . . A 15 GLY HA2 . 36079 1 74 . 1 . 1 15 15 GLY HA3 H 1 3.415 0.004 . . . . . . A 15 GLY HA3 . 36079 1 75 . 1 . 1 16 16 CYS H H 1 8.802 0.002 . . . . . . A 16 CYS H . 36079 1 76 . 1 . 1 16 16 CYS HA H 1 4.631 0.002 . . . . . . A 16 CYS HA . 36079 1 77 . 1 . 1 16 16 CYS HB2 H 1 3.288 0.001 . . . . . . A 16 CYS HB2 . 36079 1 78 . 1 . 1 16 16 CYS HB3 H 1 3.012 0.003 . . . . . . A 16 CYS HB3 . 36079 1 79 . 1 . 1 17 17 ILE H H 1 9.224 0.005 . . . . . . A 17 ILE H . 36079 1 80 . 1 . 1 17 17 ILE HA H 1 3.95 0.002 . . . . . . A 17 ILE HA . 36079 1 81 . 1 . 1 17 17 ILE HB H 1 1.519 0.005 . . . . . . A 17 ILE HB . 36079 1 82 . 1 . 1 17 17 ILE HG12 H 1 1.42 0.003 . . . . . . A 17 ILE HG12 . 36079 1 83 . 1 . 1 17 17 ILE HG21 H 1 0.964 0.004 . . . . . . A 17 ILE HG21 . 36079 1 84 . 1 . 1 17 17 ILE HG22 H 1 0.804 0.003 . . . . . . A 17 ILE HG22 . 36079 1 85 . 1 . 1 17 17 ILE HG23 H 1 0.964 0.004 . . . . . . A 17 ILE HG23 . 36079 1 86 . 1 . 1 17 17 ILE HD11 H 1 0.519 0.002 . . . . . . A 17 ILE HD11 . 36079 1 87 . 1 . 1 17 17 ILE HD12 H 1 0.519 0.002 . . . . . . A 17 ILE HD12 . 36079 1 88 . 1 . 1 17 17 ILE HD13 H 1 0.519 0.002 . . . . . . A 17 ILE HD13 . 36079 1 89 . 1 . 1 18 18 ARG H H 1 7.624 0.002 . . . . . . A 18 ARG H . 36079 1 90 . 1 . 1 18 18 ARG HA H 1 4.645 0.003 . . . . . . A 18 ARG HA . 36079 1 91 . 1 . 1 18 18 ARG HB2 H 1 1.776 0.003 . . . . . . A 18 ARG HB2 . 36079 1 92 . 1 . 1 18 18 ARG HB3 H 1 1.676 0.002 . . . . . . A 18 ARG HB3 . 36079 1 93 . 1 . 1 18 18 ARG HG2 H 1 1.605 0.008 . . . . . . A 18 ARG HG2 . 36079 1 94 . 1 . 1 18 18 ARG HE H 1 7.179 0 . . . . . . A 18 ARG HE . 36079 1 95 . 1 . 1 19 19 CYS H H 1 8.969 0 . . . . . . A 19 CYS H . 36079 1 96 . 1 . 1 19 19 CYS HA H 1 4.91 0.002 . . . . . . A 19 CYS HA . 36079 1 97 . 1 . 1 19 19 CYS HB2 H 1 3.541 0.011 . . . . . . A 19 CYS HB2 . 36079 1 98 . 1 . 1 19 19 CYS HB3 H 1 2.767 0.003 . . . . . . A 19 CYS HB3 . 36079 1 99 . 1 . 1 20 20 CYS H H 1 8.722 0.001 . . . . . . A 20 CYS H . 36079 1 100 . 1 . 1 20 20 CYS HA H 1 4.471 0 . . . . . . A 20 CYS HA . 36079 1 101 . 1 . 1 20 20 CYS HB2 H 1 3.164 0.011 . . . . . . A 20 CYS HB2 . 36079 1 102 . 1 . 1 20 20 CYS HB3 H 1 2.586 0.007 . . . . . . A 20 CYS HB3 . 36079 1 stop_ save_