################################### # 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 30717 _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 NOESY' . . . 30717 1 2 '2D 1H-1H TOCSY' . . . 30717 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 LEU HA H 1 3.620 0.002 . 1 . . . . A 1 LEU HA . 30717 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.587 0.002 . 2 . . . . A 1 LEU HB2 . 30717 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.493 0.003 . 2 . . . . A 1 LEU HB3 . 30717 1 4 . 1 . 1 1 1 LEU HG H 1 0.820 0.006 . 1 . . . . A 1 LEU HG . 30717 1 5 . 1 . 1 2 2 MET HA H 1 4.284 0.002 . 1 . . . . A 2 MET HA . 30717 1 6 . 1 . 1 2 2 MET HB2 H 1 2.018 0.000 . 1 . . . . A 2 MET HB2 . 30717 1 7 . 1 . 1 2 2 MET HB3 H 1 2.019 0.001 . 1 . . . . A 2 MET HB3 . 30717 1 8 . 1 . 1 2 2 MET HG2 H 1 2.599 0.001 . 2 . . . . A 2 MET HG2 . 30717 1 9 . 1 . 1 2 2 MET HG3 H 1 2.560 0.001 . 2 . . . . A 2 MET HG3 . 30717 1 10 . 1 . 1 3 3 GLY H H 1 8.313 0.000 . 1 . . . . A 3 GLY H . 30717 1 11 . 1 . 1 3 3 GLY HA2 H 1 4.099 0.001 . 1 . . . . A 3 GLY HA2 . 30717 1 12 . 1 . 1 3 3 GLY HA3 H 1 4.099 0.000 . 1 . . . . A 3 GLY HA3 . 30717 1 13 . 1 . 1 4 4 LEU H H 1 8.027 0.002 . 1 . . . . A 4 LEU H . 30717 1 14 . 1 . 1 4 4 LEU HA H 1 3.973 0.006 . 1 . . . . A 4 LEU HA . 30717 1 15 . 1 . 1 4 4 LEU HB2 H 1 1.958 0.000 . 1 . . . . A 4 LEU HB2 . 30717 1 16 . 1 . 1 4 4 LEU HB3 H 1 1.950 0.003 . 1 . . . . A 4 LEU HB3 . 30717 1 17 . 1 . 1 4 4 LEU HG H 1 1.590 0.009 . 1 . . . . A 4 LEU HG . 30717 1 18 . 1 . 1 4 4 LEU HD11 H 1 0.729 0.005 . 1 . . . . A 4 LEU HD11 . 30717 1 19 . 1 . 1 4 4 LEU HD12 H 1 0.729 0.005 . 1 . . . . A 4 LEU HD12 . 30717 1 20 . 1 . 1 4 4 LEU HD13 H 1 0.729 0.005 . 1 . . . . A 4 LEU HD13 . 30717 1 21 . 1 . 1 4 4 LEU HD21 H 1 0.730 0.009 . 1 . . . . A 4 LEU HD21 . 30717 1 22 . 1 . 1 4 4 LEU HD22 H 1 0.730 0.009 . 1 . . . . A 4 LEU HD22 . 30717 1 23 . 1 . 1 4 4 LEU HD23 H 1 0.730 0.009 . 1 . . . . A 4 LEU HD23 . 30717 1 24 . 1 . 1 5 5 PHE H H 1 8.273 0.005 . 1 . . . . A 5 PHE H . 30717 1 25 . 1 . 1 5 5 PHE HA H 1 4.103 0.002 . 1 . . . . A 5 PHE HA . 30717 1 26 . 1 . 1 5 5 PHE HB2 H 1 3.084 0.002 . 1 . . . . A 5 PHE HB2 . 30717 1 27 . 1 . 1 5 5 PHE HB3 H 1 3.084 0.003 . 1 . . . . A 5 PHE HB3 . 30717 1 28 . 1 . 1 5 5 PHE HD1 H 1 7.090 0.000 . 1 . . . . A 5 PHE HD1 . 30717 1 29 . 1 . 1 5 5 PHE HD2 H 1 7.090 0.000 . 1 . . . . A 5 PHE HD2 . 30717 1 30 . 1 . 1 5 5 PHE HE1 H 1 7.061 0.000 . 1 . . . . A 5 PHE HE1 . 30717 1 31 . 1 . 1 5 5 PHE HE2 H 1 7.061 0.000 . 1 . . . . A 5 PHE HE2 . 30717 1 32 . 1 . 1 6 6 ASN H H 1 8.364 0.003 . 1 . . . . A 6 ASN H . 30717 1 33 . 1 . 1 6 6 ASN HA H 1 4.226 0.002 . 1 . . . . A 6 ASN HA . 30717 1 34 . 1 . 1 6 6 ASN HB2 H 1 2.771 0.002 . 2 . . . . A 6 ASN HB2 . 30717 1 35 . 1 . 1 6 6 ASN HB3 H 1 2.695 0.003 . 2 . . . . A 6 ASN HB3 . 30717 1 36 . 1 . 1 7 7 ARG H H 1 7.820 0.002 . 1 . . . . A 7 ARG H . 30717 1 37 . 1 . 1 7 7 ARG HA H 1 3.895 0.003 . 1 . . . . A 7 ARG HA . 30717 1 38 . 1 . 1 7 7 ARG HB2 H 1 1.771 0.025 . 2 . . . . A 7 ARG HB2 . 30717 1 39 . 1 . 1 7 7 ARG HB3 H 1 1.792 0.004 . 2 . . . . A 7 ARG HB3 . 30717 1 40 . 1 . 1 7 7 ARG HG2 H 1 1.514 0.003 . 1 . . . . A 7 ARG HG2 . 30717 1 41 . 1 . 1 7 7 ARG HG3 H 1 1.514 0.004 . 1 . . . . A 7 ARG HG3 . 30717 1 42 . 1 . 1 7 7 ARG HD2 H 1 3.090 0.002 . 1 . . . . A 7 ARG HD2 . 30717 1 43 . 1 . 1 7 7 ARG HD3 H 1 3.090 0.002 . 1 . . . . A 7 ARG HD3 . 30717 1 44 . 1 . 1 8 8 ILE H H 1 8.078 0.005 . 1 . . . . A 8 ILE H . 30717 1 45 . 1 . 1 8 8 ILE HA H 1 3.518 0.003 . 1 . . . . A 8 ILE HA . 30717 1 46 . 1 . 1 8 8 ILE HB H 1 1.906 0.007 . 1 . . . . A 8 ILE HB . 30717 1 47 . 1 . 1 8 8 ILE HG21 H 1 0.726 0.002 . 1 . . . . A 8 ILE HG21 . 30717 1 48 . 1 . 1 8 8 ILE HG22 H 1 0.726 0.002 . 1 . . . . A 8 ILE HG22 . 30717 1 49 . 1 . 1 8 8 ILE HG23 H 1 0.726 0.002 . 1 . . . . A 8 ILE HG23 . 30717 1 50 . 1 . 1 9 9 ILE H H 1 8.202 0.002 . 1 . . . . A 9 ILE H . 30717 1 51 . 1 . 1 9 9 ILE HA H 1 3.442 0.002 . 1 . . . . A 9 ILE HA . 30717 1 52 . 1 . 1 9 9 ILE HB H 1 1.759 0.005 . 1 . . . . A 9 ILE HB . 30717 1 53 . 1 . 1 9 9 ILE HG12 H 1 1.347 0.006 . 2 . . . . A 9 ILE HG12 . 30717 1 54 . 1 . 1 9 9 ILE HG13 H 1 0.905 0.005 . 2 . . . . A 9 ILE HG13 . 30717 1 55 . 1 . 1 9 9 ILE HG21 H 1 0.725 0.003 . 1 . . . . A 9 ILE HG21 . 30717 1 56 . 1 . 1 9 9 ILE HG22 H 1 0.725 0.003 . 1 . . . . A 9 ILE HG22 . 30717 1 57 . 1 . 1 9 9 ILE HG23 H 1 0.725 0.003 . 1 . . . . A 9 ILE HG23 . 30717 1 58 . 1 . 1 9 9 ILE HD11 H 1 0.563 0.002 . 1 . . . . A 9 ILE HD11 . 30717 1 59 . 1 . 1 9 9 ILE HD12 H 1 0.563 0.002 . 1 . . . . A 9 ILE HD12 . 30717 1 60 . 1 . 1 9 9 ILE HD13 H 1 0.563 0.002 . 1 . . . . A 9 ILE HD13 . 30717 1 61 . 1 . 1 10 10 ARG H H 1 7.806 0.002 . 1 . . . . A 10 ARG H . 30717 1 62 . 1 . 1 10 10 ARG HA H 1 3.804 0.001 . 1 . . . . A 10 ARG HA . 30717 1 63 . 1 . 1 10 10 ARG HB2 H 1 1.742 0.001 . 1 . . . . A 10 ARG HB2 . 30717 1 64 . 1 . 1 10 10 ARG HB3 H 1 1.742 0.002 . 1 . . . . A 10 ARG HB3 . 30717 1 65 . 1 . 1 10 10 ARG HG2 H 1 1.565 0.002 . 1 . . . . A 10 ARG HG2 . 30717 1 66 . 1 . 1 10 10 ARG HD2 H 1 3.082 0.005 . 2 . . . . A 10 ARG HD2 . 30717 1 67 . 1 . 1 10 10 ARG HD3 H 1 3.042 0.010 . 2 . . . . A 10 ARG HD3 . 30717 1 68 . 1 . 1 11 11 LYS H H 1 7.477 0.001 . 1 . . . . A 11 LYS H . 30717 1 69 . 1 . 1 11 11 LYS HA H 1 4.003 0.003 . 1 . . . . A 11 LYS HA . 30717 1 70 . 1 . 1 11 11 LYS HB2 H 1 1.936 0.004 . 1 . . . . A 11 LYS HB2 . 30717 1 71 . 1 . 1 11 11 LYS HB3 H 1 1.926 0.005 . 1 . . . . A 11 LYS HB3 . 30717 1 72 . 1 . 1 12 12 VAL H H 1 8.120 0.003 . 1 . . . . A 12 VAL H . 30717 1 73 . 1 . 1 12 12 VAL HA H 1 3.504 0.003 . 1 . . . . A 12 VAL HA . 30717 1 74 . 1 . 1 12 12 VAL HB H 1 2.145 0.002 . 1 . . . . A 12 VAL HB . 30717 1 75 . 1 . 1 12 12 VAL HG11 H 1 0.854 0.002 . 2 . . . . A 12 VAL HG11 . 30717 1 76 . 1 . 1 12 12 VAL HG12 H 1 0.854 0.002 . 2 . . . . A 12 VAL HG12 . 30717 1 77 . 1 . 1 12 12 VAL HG13 H 1 0.854 0.002 . 2 . . . . A 12 VAL HG13 . 30717 1 78 . 1 . 1 12 12 VAL HG21 H 1 0.935 0.001 . 2 . . . . A 12 VAL HG21 . 30717 1 79 . 1 . 1 12 12 VAL HG22 H 1 0.935 0.001 . 2 . . . . A 12 VAL HG22 . 30717 1 80 . 1 . 1 12 12 VAL HG23 H 1 0.935 0.001 . 2 . . . . A 12 VAL HG23 . 30717 1 81 . 1 . 1 13 13 VAL H H 1 8.302 0.001 . 1 . . . . A 13 VAL H . 30717 1 82 . 1 . 1 13 13 VAL HA H 1 3.477 0.004 . 1 . . . . A 13 VAL HA . 30717 1 83 . 1 . 1 13 13 VAL HB H 1 2.032 0.004 . 1 . . . . A 13 VAL HB . 30717 1 84 . 1 . 1 13 13 VAL HG11 H 1 0.939 0.002 . 2 . . . . A 13 VAL HG11 . 30717 1 85 . 1 . 1 13 13 VAL HG12 H 1 0.939 0.002 . 2 . . . . A 13 VAL HG12 . 30717 1 86 . 1 . 1 13 13 VAL HG13 H 1 0.939 0.002 . 2 . . . . A 13 VAL HG13 . 30717 1 87 . 1 . 1 13 13 VAL HG21 H 1 0.863 0.003 . 2 . . . . A 13 VAL HG21 . 30717 1 88 . 1 . 1 13 13 VAL HG22 H 1 0.863 0.003 . 2 . . . . A 13 VAL HG22 . 30717 1 89 . 1 . 1 13 13 VAL HG23 H 1 0.863 0.003 . 2 . . . . A 13 VAL HG23 . 30717 1 90 . 1 . 1 14 14 LYS H H 1 7.502 0.002 . 1 . . . . A 14 LYS H . 30717 1 91 . 1 . 1 14 14 LYS HA H 1 3.996 0.001 . 1 . . . . A 14 LYS HA . 30717 1 92 . 1 . 1 14 14 LYS HB2 H 1 1.853 0.002 . 1 . . . . A 14 LYS HB2 . 30717 1 93 . 1 . 1 14 14 LYS HB3 H 1 1.853 0.003 . 1 . . . . A 14 LYS HB3 . 30717 1 94 . 1 . 1 14 14 LYS HG2 H 1 1.482 0.004 . 2 . . . . A 14 LYS HG2 . 30717 1 95 . 1 . 1 14 14 LYS HG3 H 1 1.379 0.006 . 2 . . . . A 14 LYS HG3 . 30717 1 96 . 1 . 1 14 14 LYS HD2 H 1 1.596 0.005 . 1 . . . . A 14 LYS HD2 . 30717 1 97 . 1 . 1 14 14 LYS HD3 H 1 1.597 0.006 . 1 . . . . A 14 LYS HD3 . 30717 1 98 . 1 . 1 14 14 LYS HE2 H 1 2.857 0.002 . 2 . . . . A 14 LYS HE2 . 30717 1 99 . 1 . 1 14 14 LYS HE3 H 1 2.772 0.003 . 2 . . . . A 14 LYS HE3 . 30717 1 100 . 1 . 1 15 15 LEU H H 1 7.821 0.005 . 1 . . . . A 15 LEU H . 30717 1 101 . 1 . 1 15 15 LEU HA H 1 3.953 0.003 . 1 . . . . A 15 LEU HA . 30717 1 102 . 1 . 1 15 15 LEU HB2 H 1 1.759 0.000 . 1 . . . . A 15 LEU HB2 . 30717 1 103 . 1 . 1 15 15 LEU HB3 H 1 1.760 0.003 . 1 . . . . A 15 LEU HB3 . 30717 1 104 . 1 . 1 15 15 LEU HG H 1 1.322 0.003 . 1 . . . . A 15 LEU HG . 30717 1 105 . 1 . 1 16 16 PHE H H 1 7.873 0.002 . 1 . . . . A 16 PHE H . 30717 1 106 . 1 . 1 16 16 PHE HA H 1 4.170 0.002 . 1 . . . . A 16 PHE HA . 30717 1 107 . 1 . 1 16 16 PHE HB2 H 1 3.111 0.003 . 2 . . . . A 16 PHE HB2 . 30717 1 108 . 1 . 1 16 16 PHE HB3 H 1 2.877 0.005 . 2 . . . . A 16 PHE HB3 . 30717 1 109 . 1 . 1 16 16 PHE HD1 H 1 7.214 0.000 . 1 . . . . A 16 PHE HD1 . 30717 1 110 . 1 . 1 16 16 PHE HD2 H 1 7.214 0.000 . 1 . . . . A 16 PHE HD2 . 30717 1 111 . 1 . 1 17 17 ASN H H 1 7.919 0.003 . 1 . . . . A 17 ASN H . 30717 1 112 . 1 . 1 17 17 ASN HA H 1 4.471 0.001 . 1 . . . . A 17 ASN HA . 30717 1 113 . 1 . 1 17 17 ASN HB2 H 1 2.733 0.000 . 2 . . . . A 17 ASN HB2 . 30717 1 114 . 1 . 1 17 17 ASN HB3 H 1 2.696 0.001 . 2 . . . . A 17 ASN HB3 . 30717 1 115 . 1 . 1 17 17 ASN HD21 H 1 7.426 0.001 . 1 . . . . A 17 ASN HD21 . 30717 1 116 . 1 . 1 17 17 ASN HD22 H 1 7.209 0.000 . 1 . . . . A 17 ASN HD22 . 30717 1 stop_ save_