################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7168 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_TOCSY 1 $sample_1 isotropic 7168 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 TYR HD1 H 1 6.86 0.02 . 1 . . . . 1 TYR HD1 . 7168 1 2 . 1 1 1 1 TYR HD2 H 1 6.86 0.02 . 1 . . . . 1 TYR HD2 . 7168 1 3 . 1 1 1 1 TYR HE1 H 1 7.17 0.02 . 1 . . . . 1 TYR HE1 . 7168 1 4 . 1 1 1 1 TYR HE2 H 1 7.17 0.02 . 1 . . . . 1 TYR HE2 . 7168 1 5 . 1 1 2 2 GLY H H 1 8.76 0.02 . 1 . . . . 2 GLY H . 7168 1 6 . 1 1 2 2 GLY HA2 H 1 3.94 0.02 . 2 . . . . 2 GLY HA2 . 7168 1 7 . 1 1 3 3 GLY H H 1 8.22 0.02 . 1 . . . . 3 GLY H . 7168 1 8 . 1 1 3 3 GLY HA2 H 1 3.90 0.02 . 2 . . . . 3 GLY HA2 . 7168 1 9 . 1 1 3 3 GLY HA3 H 1 4.01 0.02 . 2 . . . . 3 GLY HA3 . 7168 1 10 . 1 1 4 4 PHE H H 1 8.38 0.02 . 1 . . . . 4 PHE H . 7168 1 11 . 1 1 4 4 PHE HA H 1 4.46 0.02 . 1 . . . . 4 PHE HA . 7168 1 12 . 1 1 4 4 PHE HB2 H 1 3.22 0.02 . 1 . . . . 4 PHE HB2 . 7168 1 13 . 1 1 4 4 PHE HB3 H 1 3.12 0.02 . 1 . . . . 4 PHE HB3 . 7168 1 14 . 1 1 4 4 PHE HD1 H 1 7.45 0.02 . 1 . . . . 4 PHE HD1 . 7168 1 15 . 1 1 4 4 PHE HD2 H 1 7.45 0.02 . 1 . . . . 4 PHE HD2 . 7168 1 16 . 1 1 4 4 PHE HE1 H 1 7.61 0.02 . 1 . . . . 4 PHE HE1 . 7168 1 17 . 1 1 4 4 PHE HE2 H 1 7.61 0.02 . 1 . . . . 4 PHE HE2 . 7168 1 18 . 1 1 5 5 LEU H H 1 8.14 0.02 . 1 . . . . 5 LEU H . 7168 1 19 . 1 1 5 5 LEU HA H 1 4.05 0.02 . 1 . . . . 5 LEU HA . 7168 1 20 . 1 1 5 5 LEU HB2 H 1 1.71 0.02 . 2 . . . . 5 LEU HB2 . 7168 1 21 . 1 1 5 5 LEU HG H 1 1.52 0.02 . 2 . . . . 5 LEU HG . 7168 1 22 . 1 1 5 5 LEU HD11 H 1 0.91 0.02 . 2 . . . . 5 LEU HD1 . 7168 1 23 . 1 1 5 5 LEU HD12 H 1 0.91 0.02 . 2 . . . . 5 LEU HD1 . 7168 1 24 . 1 1 5 5 LEU HD13 H 1 0.91 0.02 . 2 . . . . 5 LEU HD1 . 7168 1 25 . 1 1 5 5 LEU HD21 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7168 1 26 . 1 1 5 5 LEU HD22 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7168 1 27 . 1 1 5 5 LEU HD23 H 1 0.85 0.02 . 2 . . . . 5 LEU HD2 . 7168 1 28 . 1 1 6 6 ARG H H 1 7.87 0.02 . 1 . . . . 6 ARG H . 7168 1 29 . 1 1 6 6 ARG HA H 1 4.34 0.02 . 1 . . . . 6 ARG HA . 7168 1 30 . 1 1 6 6 ARG HB2 H 1 1.90 0.02 . 1 . . . . 6 ARG HB2 . 7168 1 31 . 1 1 6 6 ARG HB3 H 1 1.82 0.02 . 1 . . . . 6 ARG HB3 . 7168 1 32 . 1 1 6 6 ARG HD3 H 1 3.20 0.02 . 2 . . . . 6 ARG HD3 . 7168 1 33 . 1 1 7 7 ARG H H 1 7.86 0.02 . 1 . . . . 7 ARG H . 7168 1 34 . 1 1 7 7 ARG HA H 1 4.26 0.02 . 1 . . . . 7 ARG HA . 7168 1 35 . 1 1 7 7 ARG HB2 H 1 1.82 0.02 . 2 . . . . 7 ARG HB2 . 7168 1 36 . 1 1 7 7 ARG HD3 H 1 3.20 0.02 . 2 . . . . 7 ARG HD3 . 7168 1 37 . 1 1 8 8 ILE H H 1 7.65 0.02 . 1 . . . . 8 ILE H . 7168 1 38 . 1 1 8 8 ILE HA H 1 4.18 0.02 . 1 . . . . 8 ILE HA . 7168 1 39 . 1 1 8 8 ILE HB H 1 1.88 0.02 . 1 . . . . 8 ILE HB . 7168 1 40 . 1 1 8 8 ILE HG12 H 1 1.49 0.02 . 1 . . . . 8 ILE HG12 . 7168 1 41 . 1 1 8 8 ILE HG13 H 1 1.21 0.02 . 1 . . . . 8 ILE HG13 . 7168 1 42 . 1 1 8 8 ILE HG21 H 1 0.86 0.02 . 1 . . . . 8 ILE HG2 . 7168 1 43 . 1 1 8 8 ILE HG22 H 1 0.86 0.02 . 1 . . . . 8 ILE HG2 . 7168 1 44 . 1 1 8 8 ILE HG23 H 1 0.86 0.02 . 1 . . . . 8 ILE HG2 . 7168 1 45 . 1 1 9 9 ARG H H 1 7.95 0.02 . 1 . . . . 9 ARG H . 7168 1 46 . 1 1 9 9 ARG HA H 1 4.49 0.02 . 1 . . . . 9 ARG HA . 7168 1 47 . 1 1 9 9 ARG HB2 H 1 1.90 0.02 . 1 . . . . 9 ARG HB2 . 7168 1 48 . 1 1 9 9 ARG HB3 H 1 1.81 0.02 . 1 . . . . 9 ARG HB3 . 7168 1 49 . 1 1 9 9 ARG HG2 H 1 1.69 0.02 . 2 . . . . 9 ARG HG2 . 7168 1 50 . 1 1 9 9 ARG HD2 H 1 3.20 0.02 . 2 . . . . 9 ARG HD2 . 7168 1 51 . 1 1 11 11 LYS H H 1 7.94 0.02 . 1 . . . . 11 LYS H . 7168 1 52 . 1 1 11 11 LYS HA H 1 4.30 0.02 . 1 . . . . 11 LYS HA . 7168 1 53 . 1 1 11 11 LYS HB2 H 1 1.80 0.02 . 1 . . . . 11 LYS HB2 . 7168 1 54 . 1 1 11 11 LYS HB3 H 1 1.69 0.02 . 4 . . . . 11 LYS HB3 . 7168 1 55 . 1 1 11 11 LYS HG2 H 1 1.37 0.02 . 2 . . . . 11 LYS HG2 . 7168 1 56 . 1 1 11 11 LYS HD2 H 1 1.65 0.02 . 4 . . . . 11 LYS HD2 . 7168 1 57 . 1 1 11 11 LYS HE2 H 1 3.21 0.02 . 2 . . . . 11 LYS HE2 . 7168 1 58 . 1 1 11 11 LYS HZ1 H 1 7.30 0.02 . 1 . . . . 11 LYS HZ . 7168 1 59 . 1 1 11 11 LYS HZ2 H 1 7.30 0.02 . 1 . . . . 11 LYS HZ . 7168 1 60 . 1 1 11 11 LYS HZ3 H 1 7.30 0.02 . 1 . . . . 11 LYS HZ . 7168 1 61 . 1 1 12 12 LEU H H 1 8.12 0.02 . 1 . . . . 12 LEU H . 7168 1 62 . 1 1 12 12 LEU HA H 1 4.29 0.02 . 1 . . . . 12 LEU HA . 7168 1 63 . 1 1 12 12 LEU HB2 H 1 1.78 0.02 . 2 . . . . 12 LEU HB2 . 7168 1 64 . 1 1 12 12 LEU HB3 H 1 1.68 0.02 . 2 . . . . 12 LEU HB3 . 7168 1 65 . 1 1 12 12 LEU HG H 1 1.40 0.02 . 4 . . . . 12 LEU HG . 7168 1 66 . 1 1 12 12 LEU HD11 H 1 0.86 0.02 . 2 . . . . 12 LEU HD1 . 7168 1 67 . 1 1 12 12 LEU HD12 H 1 0.86 0.02 . 2 . . . . 12 LEU HD1 . 7168 1 68 . 1 1 12 12 LEU HD13 H 1 0.86 0.02 . 2 . . . . 12 LEU HD1 . 7168 1 69 . 1 1 12 12 LEU HD21 H 1 0.82 0.02 . 2 . . . . 12 LEU HD2 . 7168 1 70 . 1 1 12 12 LEU HD22 H 1 0.82 0.02 . 2 . . . . 12 LEU HD2 . 7168 1 71 . 1 1 12 12 LEU HD23 H 1 0.82 0.02 . 2 . . . . 12 LEU HD2 . 7168 1 72 . 1 1 13 13 LYS H H 1 7.86 0.02 . 1 . . . . 13 LYS H . 7168 1 73 . 1 1 13 13 LYS HA H 1 4.15 0.02 . 1 . . . . 13 LYS HA . 7168 1 74 . 1 1 13 13 LYS HB2 H 1 1.86 0.02 . 1 . . . . 13 LYS HB2 . 7168 1 75 . 1 1 13 13 LYS HB3 H 1 1.78 0.02 . 1 . . . . 13 LYS HB3 . 7168 1 76 . 1 1 13 13 LYS HG2 H 1 1.33 0.02 . 2 . . . . 13 LYS HG2 . 7168 1 77 . 1 1 13 13 LYS HG3 H 1 1.45 0.02 . 2 . . . . 13 LYS HG3 . 7168 1 78 . 1 1 13 13 LYS HD2 H 1 1.68 0.02 . 2 . . . . 13 LYS HD2 . 7168 1 79 . 1 1 13 13 LYS HE2 H 1 3.21 0.02 . 2 . . . . 13 LYS HE2 . 7168 1 80 . 1 1 13 13 LYS HZ1 H 1 7.39 0.02 . 1 . . . . 13 LYS HZ . 7168 1 81 . 1 1 13 13 LYS HZ2 H 1 7.39 0.02 . 1 . . . . 13 LYS HZ . 7168 1 82 . 1 1 13 13 LYS HZ3 H 1 7.39 0.02 . 1 . . . . 13 LYS HZ . 7168 1 83 . 1 1 14 14 TRP H H 1 8.09 0.02 . 1 . . . . 14 TRP H . 7168 1 84 . 1 1 14 14 TRP HA H 1 4.37 0.02 . 1 . . . . 14 TRP HA . 7168 1 85 . 1 1 14 14 TRP HB2 H 1 3.33 0.02 . 1 . . . . 14 TRP HB2 . 7168 1 86 . 1 1 14 14 TRP HB3 H 1 3.18 0.02 . 1 . . . . 14 TRP HB3 . 7168 1 87 . 1 1 14 14 TRP HD1 H 1 7.23 0.02 . 4 . . . . 14 TRP HD1 . 7168 1 88 . 1 1 14 14 TRP HE1 H 1 10.26 0.02 . 1 . . . . 14 TRP HE1 . 7168 1 89 . 1 1 14 14 TRP HZ2 H 1 7.35 0.02 . 4 . . . . 14 TRP HZ2 . 7168 1 90 . 1 1 14 14 TRP HZ3 H 1 7.10 0.02 . 4 . . . . 14 TRP HZ3 . 7168 1 91 . 1 1 14 14 TRP HH2 H 1 7.29 0.02 . 4 . . . . 14 TRP HH2 . 7168 1 92 . 1 1 15 15 ASP H H 1 8.15 0.02 . 1 . . . . 15 ASP H . 7168 1 93 . 1 1 15 15 ASP HA H 1 4.62 0.02 . 1 . . . . 15 ASP HA . 7168 1 94 . 1 1 15 15 ASP HB2 H 1 2.66 0.02 . 1 . . . . 15 ASP HB2 . 7168 1 95 . 1 1 15 15 ASP HB3 H 1 2.77 0.02 . 1 . . . . 15 ASP HB3 . 7168 1 96 . 1 1 16 16 ASN H H 1 8.28 0.02 . 1 . . . . 16 ASN H . 7168 1 97 . 1 1 16 16 ASN HA H 1 4.70 0.02 . 1 . . . . 16 ASN HA . 7168 1 98 . 1 1 16 16 ASN HB2 H 1 2.83 0.02 . 1 . . . . 16 ASN HB2 . 7168 1 99 . 1 1 16 16 ASN HB3 H 1 2.70 0.02 . 1 . . . . 16 ASN HB3 . 7168 1 100 . 1 1 17 17 GLN H H 1 7.86 0.02 . 1 . . . . 17 GLN H . 7168 1 101 . 1 1 17 17 GLN HA H 1 4.15 0.02 . 1 . . . . 17 GLN HA . 7168 1 102 . 1 1 17 17 GLN HB2 H 1 2.11 0.02 . 1 . . . . 17 GLN HB2 . 7168 1 103 . 1 1 17 17 GLN HB3 H 1 1.94 0.02 . 1 . . . . 17 GLN HB3 . 7168 1 104 . 1 1 17 17 GLN HG2 H 1 2.29 0.02 . 2 . . . . 17 GLN HG2 . 7168 1 stop_ save_ ################################### # 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 7168 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_TOCSY 2 $sample_2 isotropic 7168 2 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 2 2 GLY H H 1 8.44 0.02 . 1 . . . . 2 GLY HN . 7168 2 2 . 1 1 2 2 GLY HA2 H 1 3.91 0.02 . 2 . . . . 2 GLY HA2 . 7168 2 3 . 1 1 2 2 GLY HA3 H 1 4.03 0.02 . 2 . . . . 2 GLY HA3 . 7168 2 4 . 1 1 3 3 GLY H H 1 8.27 0.02 . 1 . . . . 3 GLY HN . 7168 2 5 . 1 1 3 3 GLY HA2 H 1 3.92 0.02 . 2 . . . . 3 GLY HA2 . 7168 2 6 . 1 1 3 3 GLY HA3 H 1 4.01 0.02 . 2 . . . . 3 GLY HA3 . 7168 2 7 . 1 1 4 4 PHE H H 1 8.42 0.02 . 1 . . . . 4 PHE HN . 7168 2 8 . 1 1 4 4 PHE HA H 1 4.43 0.02 . 1 . . . . 4 PHE HA . 7168 2 9 . 1 1 5 5 LEU H H 1 8.19 0.02 . 1 . . . . 5 LEU HN . 7168 2 10 . 1 1 5 5 LEU HA H 1 4.01 0.02 . 1 . . . . 5 LEU HA . 7168 2 11 . 1 1 6 6 ARG H H 1 7.84 0.02 . 1 . . . . 6 ARG HN . 7168 2 12 . 1 1 6 6 ARG HA H 1 4.33 0.02 . 1 . . . . 6 ARG HA . 7168 2 13 . 1 1 7 7 ARG H H 1 7.82 0.02 . 1 . . . . 7 ARG HN . 7168 2 14 . 1 1 7 7 ARG HA H 1 4.25 0.02 . 1 . . . . 7 ARG HA . 7168 2 15 . 1 1 8 8 ILE H H 1 7.6 0.02 . 1 . . . . 8 ILE HN . 7168 2 16 . 1 1 8 8 ILE HA H 1 4.17 0.02 . 1 . . . . 8 ILE HA . 7168 2 17 . 1 1 9 9 ARG H H 1 7.91 0.02 . 1 . . . . 9 ARG HN . 7168 2 18 . 1 1 9 9 ARG HA H 1 4.45 0.02 . 1 . . . . 9 ARG HA . 7168 2 19 . 1 1 11 11 LYS H H 1 7.9 0.02 . 1 . . . . 11 LYS HN . 7168 2 20 . 1 1 11 11 LYS HA H 1 4.32 0.02 . 1 . . . . 11 LYS HA . 7168 2 21 . 1 1 12 12 LEU H H 1 8.08 0.02 . 1 . . . . 12 LEU HN . 7168 2 22 . 1 1 12 12 LEU HA H 1 4.32 0.02 . 1 . . . . 12 LEU HA . 7168 2 23 . 1 1 13 13 LYS H H 1 7.82 0.02 . 1 . . . . 13 LYS HN . 7168 2 24 . 1 1 13 13 LYS HA H 1 4.13 0.02 . 1 . . . . 13 LYS HA . 7168 2 25 . 1 1 14 14 TRP H H 1 8.11 0.02 . 1 . . . . 14 TRP HN . 7168 2 26 . 1 1 14 14 TRP HA H 1 4.73 0.02 . 1 . . . . 14 TRP HA . 7168 2 27 . 1 1 15 15 ASP H H 1 8.17 0.02 . 1 . . . . 15 ASP HN . 7168 2 28 . 1 1 15 15 ASP HA H 1 4.63 0.02 . 1 . . . . 15 ASP HA . 7168 2 29 . 1 1 16 16 ASN H H 1 8.27 0.02 . 1 . . . . 16 ASN HN . 7168 2 30 . 1 1 16 16 ASN HA H 1 4.67 0.02 . 1 . . . . 16 ASN HA . 7168 2 31 . 1 1 17 17 GLN H H 1 7.87 0.02 . 1 . . . . 17 GLN HN . 7168 2 32 . 1 1 17 17 GLN HA H 1 4.15 0.02 . 1 . . . . 17 GLN HA . 7168 2 stop_ save_ ################################### # 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 7168 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_TOCSY 3 $sample_3 isotropic 7168 3 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 3 3 GLY H H 1 7.94 0.02 . 1 . . . . 3 GLY H . 7168 3 2 . 1 1 3 3 GLY HA2 H 1 3.87 0.02 . . . . . . 3 GLY HA2 . 7168 3 3 . 1 1 4 4 PHE H H 1 8.05 0.02 . . . . . . 4 PHE H . 7168 3 4 . 1 1 4 4 PHE HA H 1 4.60 0.02 . . . . . . 4 PHE HA . 7168 3 5 . 1 1 4 4 PHE HB2 H 1 3.11 0.02 . . . . . . 4 PHE HB2 . 7168 3 6 . 1 1 4 4 PHE HB3 H 1 3.02 0.02 . . . . . . 4 PHE HB3 . 7168 3 7 . 1 1 5 5 LEU H H 1 8.15 0.02 . . . . . . 5 LEU H . 7168 3 8 . 1 1 5 5 LEU HA H 1 4.27 0.02 . . . . . . 5 LEU HA . 7168 3 9 . 1 1 5 5 LEU HB2 H 1 1.53 0.02 . . . . . . 5 LEU HB2 . 7168 3 10 . 1 1 5 5 LEU HB3 H 1 1.43 0.02 . . . . . . 5 LEU HB3 . 7168 3 11 . 1 1 5 5 LEU HD11 H 1 0.90 0.02 . . . . . . 5 LEU HD1 . 7168 3 12 . 1 1 5 5 LEU HD12 H 1 0.90 0.02 . . . . . . 5 LEU HD1 . 7168 3 13 . 1 1 5 5 LEU HD13 H 1 0.90 0.02 . . . . . . 5 LEU HD1 . 7168 3 14 . 1 1 5 5 LEU HD21 H 1 0.84 0.02 . . . . . . 5 LEU HD2 . 7168 3 15 . 1 1 5 5 LEU HD22 H 1 0.84 0.02 . . . . . . 5 LEU HD2 . 7168 3 16 . 1 1 5 5 LEU HD23 H 1 0.84 0.02 . . . . . . 5 LEU HD2 . 7168 3 17 . 1 1 6 6 ARG H H 1 8.25 0.02 . . . . . . 6 ARG H . 7168 3 18 . 1 1 6 6 ARG HA H 1 4.33 0.02 . . . . . . 6 ARG HA . 7168 3 19 . 1 1 6 6 ARG HB2 H 1 1.80 0.02 . . . . . . 6 ARG HB2 . 7168 3 20 . 1 1 6 6 ARG HB3 H 1 1.74 0.02 . . . . . . 6 ARG HB3 . 7168 3 21 . 1 1 6 6 ARG HG2 H 1 1.62 0.02 . . . . . . 6 ARG HG2 . 7168 3 22 . 1 1 6 6 ARG HG3 H 1 1.56 0.02 . . . . . . 6 ARG HG3 . 7168 3 23 . 1 1 6 6 ARG HD3 H 1 3.16 0.02 . . . . . . 6 ARG HD3 . 7168 3 24 . 1 1 7 7 ARG H H 1 7.86 0.02 . . . . . . 7 ARG H . 7168 3 25 . 1 1 7 7 ARG HA H 1 4.35 0.02 . . . . . . 7 ARG HA . 7168 3 26 . 1 1 7 7 ARG HB2 H 1 1.53 0.02 . . . . . . 7 ARG HB2 . 7168 3 27 . 1 1 8 8 ILE H H 1 8.15 0.02 . . . . . . 8 ILE H . 7168 3 28 . 1 1 8 8 ILE HA H 1 4.16 0.02 . . . . . . 8 ILE HA . 7168 3 29 . 1 1 8 8 ILE HB H 1 1.81 0.02 . . . . . . 8 ILE HB . 7168 3 30 . 1 1 8 8 ILE HG12 H 1 1.16 0.02 . . . . . . 8 ILE HG12 . 7168 3 31 . 1 1 8 8 ILE HG13 H 1 0.90 0.02 . . . . . . 8 ILE HG13 . 7168 3 32 . 1 1 8 8 ILE HG21 H 1 1.17 0.02 . . . . . . 8 ILE HG2 . 7168 3 33 . 1 1 8 8 ILE HG22 H 1 1.17 0.02 . . . . . . 8 ILE HG2 . 7168 3 34 . 1 1 8 8 ILE HG23 H 1 1.17 0.02 . . . . . . 8 ILE HG2 . 7168 3 35 . 1 1 8 8 ILE HD11 H 1 0.84 0.02 . . . . . . 8 ILE HD1 . 7168 3 36 . 1 1 8 8 ILE HD12 H 1 0.84 0.02 . . . . . . 8 ILE HD1 . 7168 3 37 . 1 1 8 8 ILE HD13 H 1 0.84 0.02 . . . . . . 8 ILE HD1 . 7168 3 38 . 1 1 9 9 ARG H H 1 8.35 0.02 . . . . . . 9 ARG H . 7168 3 39 . 1 1 9 9 ARG HA H 1 4.62 0.02 . . . . . . 9 ARG HA . 7168 3 40 . 1 1 9 9 ARG HB2 H 1 1.82 0.02 . . . . . . 9 ARG HB2 . 7168 3 41 . 1 1 9 9 ARG HB3 H 1 1.73 0.02 . . . . . . 9 ARG HB3 . 7168 3 42 . 1 1 9 9 ARG HG2 H 1 1.63 0.02 . . . . . . 9 ARG HG2 . 7168 3 43 . 1 1 9 9 ARG HD2 H 1 3.17 0.02 . . . . . . 9 ARG HD2 . 7168 3 44 . 1 1 10 10 PRO HA H 1 4.39 0.02 . . . . . . 10 PRO HA . 7168 3 45 . 1 1 10 10 PRO HB2 H 1 1.99 0.02 . . . . . . 10 PRO HB2 . 7168 3 46 . 1 1 10 10 PRO HD2 H 1 3.80 0.02 . . . . . . 10 PRO HD2 . 7168 3 47 . 1 1 10 10 PRO HD3 H 1 3.62 0.02 . . . . . . 10 PRO HD3 . 7168 3 48 . 1 1 11 11 LYS H H 1 8.29 0.02 . . . . . . 11 LYS H . 7168 3 49 . 1 1 11 11 LYS HA H 1 4.23 0.02 . . . . . . 11 LYS HA . 7168 3 50 . 1 1 11 11 LYS HB2 H 1 1.71 0.02 . . . . . . 11 LYS HB2 . 7168 3 51 . 1 1 11 11 LYS HB3 H 1 1.65 0.02 . . . . . . 11 LYS HB3 . 7168 3 52 . 1 1 11 11 LYS HG2 H 1 1.43 0.02 . . . . . . 11 LYS HG2 . 7168 3 53 . 1 1 11 11 LYS HG3 H 1 1.37 0.02 . . . . . . 11 LYS HG3 . 7168 3 54 . 1 1 11 11 LYS HD2 H 1 1.77 0.02 . . . . . . 11 LYS HD2 . 7168 3 55 . 1 1 12 12 LEU H H 1 8.18 0.02 . . . . . . 12 LEU H . 7168 3 56 . 1 1 12 12 LEU HA H 1 4.30 0.02 . . . . . . 12 LEU HA . 7168 3 57 . 1 1 12 12 LEU HB2 H 1 1.55 0.02 . . . . . . 12 LEU HB2 . 7168 3 58 . 1 1 12 12 LEU HB3 H 1 1.38 0.02 . . . . . . 12 LEU HB3 . 7168 3 59 . 1 1 12 12 LEU HD11 H 1 0.90 0.02 . . . . . . 12 LEU HD1 . 7168 3 60 . 1 1 12 12 LEU HD12 H 1 0.90 0.02 . . . . . . 12 LEU HD1 . 7168 3 61 . 1 1 12 12 LEU HD13 H 1 0.90 0.02 . . . . . . 12 LEU HD1 . 7168 3 62 . 1 1 12 12 LEU HD21 H 1 0.83 0.02 . . . . . . 12 LEU HD2 . 7168 3 63 . 1 1 12 12 LEU HD22 H 1 0.83 0.02 . . . . . . 12 LEU HD2 . 7168 3 64 . 1 1 12 12 LEU HD23 H 1 0.83 0.02 . . . . . . 12 LEU HD2 . 7168 3 65 . 1 1 13 13 LYS H H 1 8.09 0.02 . . . . . . 13 LYS H . 7168 3 66 . 1 1 13 13 LYS HA H 1 4.20 0.02 . . . . . . 13 LYS HA . 7168 3 67 . 1 1 13 13 LYS HB2 H 1 1.65 0.02 . . . . . . 13 LYS HB2 . 7168 3 68 . 1 1 13 13 LYS HG2 H 1 1.29 0.02 . . . . . . 13 LYS HG2 . 7168 3 69 . 1 1 13 13 LYS HG3 H 1 1.22 0.02 . . . . . . 13 LYS HG3 . 7168 3 70 . 1 1 13 13 LYS HD2 H 1 1.65 0.02 . . . . . . 13 LYS HD2 . 7168 3 71 . 1 1 13 13 LYS HD3 H 1 1.48 0.02 . . . . . . 13 LYS HD3 . 7168 3 72 . 1 1 13 13 LYS HE2 H 1 2.91 0.02 . . . . . . 13 LYS HE2 . 7168 3 73 . 1 1 14 14 TRP H H 1 7.96 0.02 . . . . . . 14 TRP H . 7168 3 74 . 1 1 14 14 TRP HA H 1 4.67 0.02 . . . . . . 14 TRP HA . 7168 3 75 . 1 1 14 14 TRP HB2 H 1 3.34 0.02 . . . . . . 14 TRP HB2 . 7168 3 76 . 1 1 14 14 TRP HB3 H 1 3.24 0.02 . . . . . . 14 TRP HB3 . 7168 3 77 . 1 1 15 15 ASP H H 1 8.06 0.02 . . . . . . 15 ASP H . 7168 3 78 . 1 1 15 15 ASP HA H 1 4.57 0.02 . . . . . . 15 ASP HA . 7168 3 79 . 1 1 15 15 ASP HB2 H 1 2.54 0.02 . . . . . . 15 ASP HB2 . 7168 3 80 . 1 1 16 16 ASN H H 1 8.15 0.02 . . . . . . 16 ASN H . 7168 3 81 . 1 1 16 16 ASN HA H 1 4.62 0.02 . . . . . . 16 ASN HA . 7168 3 82 . 1 1 16 16 ASN HB2 H 1 2.80 0.02 . . . . . . 16 ASN HB2 . 7168 3 83 . 1 1 16 16 ASN HB3 H 1 2.71 0.02 . . . . . . 16 ASN HB3 . 7168 3 84 . 1 1 17 17 GLN H H 1 7.86 0.02 . . . . . . 17 GLN H . 7168 3 85 . 1 1 17 17 GLN HA H 1 4.21 0.02 . . . . . . 17 GLN HA . 7168 3 86 . 1 1 17 17 GLN HB2 H 1 2.08 0.02 . . . . . . 17 GLN HB2 . 7168 3 87 . 1 1 17 17 GLN HB3 H 1 1.92 0.02 . . . . . . 17 GLN HB3 . 7168 3 88 . 1 1 17 17 GLN HG2 H 1 2.26 0.02 . . . . . . 17 GLN HG2 . 7168 3 89 . 1 1 17 17 GLN HG3 H 1 2.13 0.02 . . . . . . 17 GLN HG3 . 7168 3 stop_ save_