################################### # 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 30060 _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' . . . 30060 1 2 '2D 1H-1H NOESY' . . . 30060 1 3 '2D 1H-1H COSY' . . . 30060 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 30060 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 LYS HA H 1 3.9900 . . 1 . . . . A 1 LYS HA . 30060 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.9200 . . 2 . . . . A 1 LYS HB2 . 30060 1 3 . 1 . 1 1 1 LYS HB3 H 1 1.9200 . . 2 . . . . A 1 LYS HB3 . 30060 1 4 . 1 . 1 1 1 LYS HG2 H 1 1.4600 . . 2 . . . . A 1 LYS HG2 . 30060 1 5 . 1 . 1 1 1 LYS HG3 H 1 1.4600 . . 2 . . . . A 1 LYS HG3 . 30060 1 6 . 1 . 1 1 1 LYS HD2 H 1 1.7200 . . 2 . . . . A 1 LYS HD2 . 30060 1 7 . 1 . 1 1 1 LYS HD3 H 1 1.7200 . . 2 . . . . A 1 LYS HD3 . 30060 1 8 . 1 . 1 1 1 LYS HE2 H 1 2.9600 . . 2 . . . . A 1 LYS HE2 . 30060 1 9 . 1 . 1 1 1 LYS HE3 H 1 2.9100 . . 2 . . . . A 1 LYS HE3 . 30060 1 10 . 1 . 1 2 2 ILE H H 1 8.7210 . . 1 . . . . A 2 ILE H . 30060 1 11 . 1 . 1 2 2 ILE HA H 1 4.0710 . . 1 . . . . A 2 ILE HA . 30060 1 12 . 1 . 1 2 2 ILE HB H 1 1.8600 . . 1 . . . . A 2 ILE HB . 30060 1 13 . 1 . 1 2 2 ILE HG12 H 1 1.4600 . . 1 . . . . A 2 ILE HG12 . 30060 1 14 . 1 . 1 2 2 ILE HG13 H 1 1.1500 . . 1 . . . . A 2 ILE HG13 . 30060 1 15 . 1 . 1 2 2 ILE HG21 H 1 0.7680 . . 1 . . . . A 2 ILE HG21 . 30060 1 16 . 1 . 1 2 2 ILE HG22 H 1 0.7680 . . 1 . . . . A 2 ILE HG22 . 30060 1 17 . 1 . 1 2 2 ILE HG23 H 1 0.7680 . . 1 . . . . A 2 ILE HG23 . 30060 1 18 . 1 . 1 2 2 ILE HD11 H 1 0.7680 . . 1 . . . . A 2 ILE HD11 . 30060 1 19 . 1 . 1 2 2 ILE HD12 H 1 0.7680 . . 1 . . . . A 2 ILE HD12 . 30060 1 20 . 1 . 1 2 2 ILE HD13 H 1 0.7680 . . 1 . . . . A 2 ILE HD13 . 30060 1 21 . 1 . 1 3 3 PHE H H 1 8.7200 . . 1 . . . . A 3 PHE H . 30060 1 22 . 1 . 1 3 3 PHE HA H 1 4.4200 . . 1 . . . . A 3 PHE HA . 30060 1 23 . 1 . 1 3 3 PHE HB2 H 1 3.2000 . . 2 . . . . A 3 PHE HB2 . 30060 1 24 . 1 . 1 3 3 PHE HB3 H 1 3.2000 . . 2 . . . . A 3 PHE HB3 . 30060 1 25 . 1 . 1 3 3 PHE HD1 H 1 7.2100 . . 3 . . . . A 3 PHE HD1 . 30060 1 26 . 1 . 1 3 3 PHE HD2 H 1 7.2100 . . 3 . . . . A 3 PHE HD2 . 30060 1 27 . 1 . 1 3 3 PHE HE1 H 1 7.2800 . . 3 . . . . A 3 PHE HE1 . 30060 1 28 . 1 . 1 3 3 PHE HE2 H 1 7.2800 . . 3 . . . . A 3 PHE HE2 . 30060 1 29 . 1 . 1 3 3 PHE HZ H 1 7.1500 . . 1 . . . . A 3 PHE HZ . 30060 1 30 . 1 . 1 4 4 GLY H H 1 8.5100 . . 1 . . . . A 4 GLY H . 30060 1 31 . 1 . 1 4 4 GLY HA2 H 1 3.9300 . . 2 . . . . A 4 GLY HA2 . 30060 1 32 . 1 . 1 5 5 ALA H H 1 8.0100 . . 1 . . . . A 5 ALA H . 30060 1 33 . 1 . 1 5 5 ALA HA H 1 4.4100 . . 1 . . . . A 5 ALA HA . 30060 1 34 . 1 . 1 5 5 ALA HB1 H 1 1.4900 . . 1 . . . . A 5 ALA HB1 . 30060 1 35 . 1 . 1 5 5 ALA HB2 H 1 1.4900 . . 1 . . . . A 5 ALA HB2 . 30060 1 36 . 1 . 1 5 5 ALA HB3 H 1 1.4900 . . 1 . . . . A 5 ALA HB3 . 30060 1 37 . 1 . 1 6 6 ILE H H 1 8.0300 . . 1 . . . . A 6 ILE H . 30060 1 38 . 1 . 1 6 6 ILE HA H 1 4.1000 . . 1 . . . . A 6 ILE HA . 30060 1 39 . 1 . 1 6 6 ILE HB H 1 1.9400 . . 1 . . . . A 6 ILE HB . 30060 1 40 . 1 . 1 6 6 ILE HG12 H 1 1.3200 . . 1 . . . . A 6 ILE HG12 . 30060 1 41 . 1 . 1 6 6 ILE HG21 H 1 0.8700 . . 1 . . . . A 6 ILE HG21 . 30060 1 42 . 1 . 1 6 6 ILE HG22 H 1 0.8700 . . 1 . . . . A 6 ILE HG22 . 30060 1 43 . 1 . 1 6 6 ILE HG23 H 1 0.8700 . . 1 . . . . A 6 ILE HG23 . 30060 1 44 . 1 . 1 6 6 ILE HD11 H 1 0.0000 . . 1 . . . . A 6 ILE HD11 . 30060 1 45 . 1 . 1 6 6 ILE HD12 H 1 0.0000 . . 1 . . . . A 6 ILE HD12 . 30060 1 46 . 1 . 1 6 6 ILE HD13 H 1 0.0000 . . 1 . . . . A 6 ILE HD13 . 30060 1 47 . 1 . 1 7 7 TRP H H 1 8.3700 . . 1 . . . . A 7 TRP H . 30060 1 48 . 1 . 1 7 7 TRP HA H 1 4.6500 . . 1 . . . . A 7 TRP HA . 30060 1 49 . 1 . 1 7 7 TRP HB2 H 1 3.2900 . . 2 . . . . A 7 TRP HB2 . 30060 1 50 . 1 . 1 7 7 TRP HD1 H 1 7.2700 . . 1 . . . . A 7 TRP HD1 . 30060 1 51 . 1 . 1 7 7 TRP HE1 H 1 10.6500 . . 1 . . . . A 7 TRP HE1 . 30060 1 52 . 1 . 1 7 7 TRP HE3 H 1 7.3900 . . 1 . . . . A 7 TRP HE3 . 30060 1 53 . 1 . 1 7 7 TRP HZ2 H 1 7.4400 . . 1 . . . . A 7 TRP HZ2 . 30060 1 54 . 1 . 1 7 7 TRP HZ3 H 1 6.8900 . . 1 . . . . A 7 TRP HZ3 . 30060 1 55 . 1 . 1 7 7 TRP HH2 H 1 7.0400 . . 1 . . . . A 7 TRP HH2 . 30060 1 56 . 1 . 1 8 8 PRO HA H 1 4.1100 . . 1 . . . . A 8 PRO HA . 30060 1 57 . 1 . 1 8 8 PRO HB2 H 1 2.2600 . . 2 . . . . A 8 PRO HB2 . 30060 1 58 . 1 . 1 8 8 PRO HG2 H 1 2.0000 . . 2 . . . . A 8 PRO HG2 . 30060 1 59 . 1 . 1 8 8 PRO HD2 H 1 3.5500 . . 2 . . . . A 8 PRO HD2 . 30060 1 60 . 1 . 1 9 9 LEU H H 1 7.0700 . . 1 . . . . A 9 LEU H . 30060 1 61 . 1 . 1 9 9 LEU HA H 1 4.1800 . . 1 . . . . A 9 LEU HA . 30060 1 62 . 1 . 1 9 9 LEU HB2 H 1 1.9600 . . 2 . . . . A 9 LEU HB2 . 30060 1 63 . 1 . 1 9 9 LEU HG H 1 1.5700 . . 1 . . . . A 9 LEU HG . 30060 1 64 . 1 . 1 9 9 LEU HD11 H 1 0.9700 . . 2 . . . . A 9 LEU HD11 . 30060 1 65 . 1 . 1 9 9 LEU HD12 H 1 0.9700 . . 2 . . . . A 9 LEU HD12 . 30060 1 66 . 1 . 1 9 9 LEU HD13 H 1 0.9700 . . 2 . . . . A 9 LEU HD13 . 30060 1 67 . 1 . 1 9 9 LEU HD21 H 1 0.9300 . . 2 . . . . A 9 LEU HD21 . 30060 1 68 . 1 . 1 9 9 LEU HD22 H 1 0.9300 . . 2 . . . . A 9 LEU HD22 . 30060 1 69 . 1 . 1 9 9 LEU HD23 H 1 0.9300 . . 2 . . . . A 9 LEU HD23 . 30060 1 70 . 1 . 1 10 10 ALA H H 1 8.3200 . . 1 . . . . A 10 ALA H . 30060 1 71 . 1 . 1 10 10 ALA HA H 1 3.9600 . . 1 . . . . A 10 ALA HA . 30060 1 72 . 1 . 1 10 10 ALA HB1 H 1 1.4100 . . 1 . . . . A 10 ALA HB1 . 30060 1 73 . 1 . 1 10 10 ALA HB2 H 1 1.4100 . . 1 . . . . A 10 ALA HB2 . 30060 1 74 . 1 . 1 10 10 ALA HB3 H 1 1.4100 . . 1 . . . . A 10 ALA HB3 . 30060 1 75 . 1 . 1 11 11 LEU H H 1 8.4200 . . 1 . . . . A 11 LEU H . 30060 1 76 . 1 . 1 11 11 LEU HA H 1 3.8500 . . 1 . . . . A 11 LEU HA . 30060 1 77 . 1 . 1 11 11 LEU HB2 H 1 1.4500 . . 2 . . . . A 11 LEU HB2 . 30060 1 78 . 1 . 1 11 11 LEU HB3 H 1 1.2200 . . 2 . . . . A 11 LEU HB3 . 30060 1 79 . 1 . 1 11 11 LEU HG H 1 1.3600 . . 1 . . . . A 11 LEU HG . 30060 1 80 . 1 . 1 11 11 LEU HD11 H 1 0.8200 . . 2 . . . . A 11 LEU HD11 . 30060 1 81 . 1 . 1 11 11 LEU HD12 H 1 0.8200 . . 2 . . . . A 11 LEU HD12 . 30060 1 82 . 1 . 1 11 11 LEU HD13 H 1 0.8200 . . 2 . . . . A 11 LEU HD13 . 30060 1 83 . 1 . 1 12 12 GLY H H 1 7.9000 . . 1 . . . . A 12 GLY H . 30060 1 84 . 1 . 1 12 12 GLY HA2 H 1 3.8900 . . 2 . . . . A 12 GLY HA2 . 30060 1 85 . 1 . 1 12 12 GLY HA3 H 1 3.7400 . . 2 . . . . A 12 GLY HA3 . 30060 1 86 . 1 . 1 13 13 ALA H H 1 7.8600 . . 1 . . . . A 13 ALA H . 30060 1 87 . 1 . 1 13 13 ALA HA H 1 4.2800 . . 1 . . . . A 13 ALA HA . 30060 1 88 . 1 . 1 13 13 ALA HB1 H 1 1.5200 . . 1 . . . . A 13 ALA HB1 . 30060 1 89 . 1 . 1 13 13 ALA HB2 H 1 1.5200 . . 1 . . . . A 13 ALA HB2 . 30060 1 90 . 1 . 1 13 13 ALA HB3 H 1 1.5200 . . 1 . . . . A 13 ALA HB3 . 30060 1 91 . 1 . 1 14 14 LEU H H 1 8.2800 . . 1 . . . . A 14 LEU H . 30060 1 92 . 1 . 1 14 14 LEU HA H 1 4.0500 . . 1 . . . . A 14 LEU HA . 30060 1 93 . 1 . 1 14 14 LEU HB2 H 1 1.8600 . . 2 . . . . A 14 LEU HB2 . 30060 1 94 . 1 . 1 14 14 LEU HG H 1 1.6900 . . 1 . . . . A 14 LEU HG . 30060 1 95 . 1 . 1 14 14 LEU HD11 H 1 0.8900 . . 2 . . . . A 14 LEU HD11 . 30060 1 96 . 1 . 1 14 14 LEU HD12 H 1 0.8900 . . 2 . . . . A 14 LEU HD12 . 30060 1 97 . 1 . 1 14 14 LEU HD13 H 1 0.8900 . . 2 . . . . A 14 LEU HD13 . 30060 1 98 . 1 . 1 15 15 LYS H H 1 8.3800 . . 1 . . . . A 15 LYS H . 30060 1 99 . 1 . 1 15 15 LYS HA H 1 3.8300 . . 1 . . . . A 15 LYS HA . 30060 1 100 . 1 . 1 15 15 LYS HB2 H 1 1.9300 . . 2 . . . . A 15 LYS HB2 . 30060 1 101 . 1 . 1 15 15 LYS HB3 H 1 1.7000 . . 2 . . . . A 15 LYS HB3 . 30060 1 102 . 1 . 1 15 15 LYS HG2 H 1 1.4600 . . 2 . . . . A 15 LYS HG2 . 30060 1 103 . 1 . 1 15 15 LYS HD2 H 1 1.6900 . . 2 . . . . A 15 LYS HD2 . 30060 1 104 . 1 . 1 15 15 LYS HE2 H 1 2.8900 . . 2 . . . . A 15 LYS HE2 . 30060 1 105 . 1 . 1 15 15 LYS HE3 H 1 2.8900 . . 2 . . . . A 15 LYS HE3 . 30060 1 106 . 1 . 1 16 16 ASN H H 1 7.7600 . . 1 . . . . A 16 ASN H . 30060 1 107 . 1 . 1 16 16 ASN HA H 1 4.4900 . . 1 . . . . A 16 ASN HA . 30060 1 108 . 1 . 1 16 16 ASN HB2 H 1 2.9000 . . 2 . . . . A 16 ASN HB2 . 30060 1 109 . 1 . 1 16 16 ASN HB3 H 1 2.8400 . . 2 . . . . A 16 ASN HB3 . 30060 1 110 . 1 . 1 16 16 ASN HD21 H 1 7.8200 . . 2 . . . . A 16 ASN HD21 . 30060 1 111 . 1 . 1 16 16 ASN HD22 H 1 6.9000 . . 2 . . . . A 16 ASN HD22 . 30060 1 112 . 1 . 1 17 17 LEU H H 1 7.9800 . . 1 . . . . A 17 LEU H . 30060 1 113 . 1 . 1 17 17 LEU HA H 1 4.1700 . . 1 . . . . A 17 LEU HA . 30060 1 114 . 1 . 1 17 17 LEU HB2 H 1 1.8000 . . 2 . . . . A 17 LEU HB2 . 30060 1 115 . 1 . 1 17 17 LEU HG H 1 1.3500 . . 1 . . . . A 17 LEU HG . 30060 1 116 . 1 . 1 17 17 LEU HD11 H 1 0.9600 . . 2 . . . . A 17 LEU HD11 . 30060 1 117 . 1 . 1 17 17 LEU HD12 H 1 0.9600 . . 2 . . . . A 17 LEU HD12 . 30060 1 118 . 1 . 1 17 17 LEU HD13 H 1 0.9600 . . 2 . . . . A 17 LEU HD13 . 30060 1 119 . 1 . 1 17 17 LEU HD21 H 1 0.9200 . . 2 . . . . A 17 LEU HD21 . 30060 1 120 . 1 . 1 17 17 LEU HD22 H 1 0.9200 . . 2 . . . . A 17 LEU HD22 . 30060 1 121 . 1 . 1 17 17 LEU HD23 H 1 0.9200 . . 2 . . . . A 17 LEU HD23 . 30060 1 122 . 1 . 1 18 18 ILE H H 1 7.8100 . . 1 . . . . A 18 ILE H . 30060 1 123 . 1 . 1 18 18 ILE HA H 1 3.9000 . . 1 . . . . A 18 ILE HA . 30060 1 124 . 1 . 1 18 18 ILE HB H 1 1.9700 . . 1 . . . . A 18 ILE HB . 30060 1 125 . 1 . 1 18 18 ILE HG12 H 1 1.2700 . . 1 . . . . A 18 ILE HG12 . 30060 1 126 . 1 . 1 18 18 ILE HG21 H 1 0.9600 . . 1 . . . . A 18 ILE HG21 . 30060 1 127 . 1 . 1 18 18 ILE HG22 H 1 0.9600 . . 1 . . . . A 18 ILE HG22 . 30060 1 128 . 1 . 1 18 18 ILE HG23 H 1 0.9600 . . 1 . . . . A 18 ILE HG23 . 30060 1 129 . 1 . 1 18 18 ILE HD11 H 1 0.8600 . . 1 . . . . A 18 ILE HD11 . 30060 1 130 . 1 . 1 18 18 ILE HD12 H 1 0.8600 . . 1 . . . . A 18 ILE HD12 . 30060 1 131 . 1 . 1 18 18 ILE HD13 H 1 0.8600 . . 1 . . . . A 18 ILE HD13 . 30060 1 132 . 1 . 1 19 19 LYS H H 1 7.7700 . . 1 . . . . A 19 LYS H . 30060 1 133 . 1 . 1 19 19 LYS HA H 1 4.1200 . . 1 . . . . A 19 LYS HA . 30060 1 134 . 1 . 1 19 19 LYS HB2 H 1 1.9000 . . 2 . . . . A 19 LYS HB2 . 30060 1 135 . 1 . 1 19 19 LYS HB3 H 1 1.7200 . . 2 . . . . A 19 LYS HB3 . 30060 1 136 . 1 . 1 19 19 LYS HG2 H 1 1.4900 . . 2 . . . . A 19 LYS HG2 . 30060 1 137 . 1 . 1 19 19 LYS HD2 H 1 1.5900 . . 2 . . . . A 19 LYS HD2 . 30060 1 138 . 1 . 1 19 19 LYS HE2 H 1 2.9900 . . 2 . . . . A 19 LYS HE2 . 30060 1 139 . 1 . 1 19 19 LYS HE3 H 1 2.9900 . . 2 . . . . A 19 LYS HE3 . 30060 1 140 . 1 . 1 19 19 LYS HZ1 H 1 7.2200 . . 1 . . . . A 19 LYS HZ1 . 30060 1 141 . 1 . 1 19 19 LYS HZ2 H 1 7.2200 . . 1 . . . . A 19 LYS HZ2 . 30060 1 142 . 1 . 1 19 19 LYS HZ3 H 1 7.2200 . . 1 . . . . A 19 LYS HZ3 . 30060 1 stop_ save_