################################### # 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 31242 _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' . . . 31242 1 2 '2D 1H-1H TOCSY' . . . 31242 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 ACE H1 H 1 2.037 0.002 . 1 . . . . A 0 ACE H1 . 31242 1 2 . 1 . 1 1 1 ACE H2 H 1 2.037 0.002 . 1 . . . . A 0 ACE H2 . 31242 1 3 . 1 . 1 1 1 ACE H3 H 1 2.037 0.002 . 1 . . . . A 0 ACE H3 . 31242 1 4 . 1 . 1 2 2 SER H H 1 8.440 0.002 . 1 . . . . A 1 SER H . 31242 1 5 . 1 . 1 2 2 SER HA H 1 4.375 0.001 . 1 . . . . A 1 SER HA . 31242 1 6 . 1 . 1 2 2 SER HB2 H 1 3.823 0.001 . 2 . . . . A 1 SER HB2 . 31242 1 7 . 1 . 1 2 2 SER HB3 H 1 3.823 0.001 . 2 . . . . A 1 SER HB3 . 31242 1 8 . 1 . 1 3 3 LYS H H 1 8.448 0.002 . 1 . . . . A 2 LYS H . 31242 1 9 . 1 . 1 3 3 LYS HA H 1 4.466 0.002 . 1 . . . . A 2 LYS HA . 31242 1 10 . 1 . 1 3 3 LYS HB2 H 1 1.611 0.003 . 2 . . . . A 2 LYS HB2 . 31242 1 11 . 1 . 1 3 3 LYS HB3 H 1 1.611 0.003 . 2 . . . . A 2 LYS HB3 . 31242 1 12 . 1 . 1 3 3 LYS HG2 H 1 1.411 0.003 . 2 . . . . A 2 LYS HG2 . 31242 1 13 . 1 . 1 3 3 LYS HG3 H 1 1.316 0.002 . 2 . . . . A 2 LYS HG3 . 31242 1 14 . 1 . 1 3 3 LYS HD2 H 1 1.565 0.003 . 2 . . . . A 2 LYS HD2 . 31242 1 15 . 1 . 1 3 3 LYS HD3 H 1 1.565 0.003 . 2 . . . . A 2 LYS HD3 . 31242 1 16 . 1 . 1 3 3 LYS HE2 H 1 2.964 0.004 . 2 . . . . A 2 LYS HE2 . 31242 1 17 . 1 . 1 3 3 LYS HE3 H 1 2.964 0.004 . 2 . . . . A 2 LYS HE3 . 31242 1 18 . 1 . 1 3 3 LYS HZ1 H 1 7.623 0.002 . 1 . . . . A 2 LYS HZ1 . 31242 1 19 . 1 . 1 3 3 LYS HZ2 H 1 7.623 0.002 . 1 . . . . A 2 LYS HZ2 . 31242 1 20 . 1 . 1 3 3 LYS HZ3 H 1 7.623 0.002 . 1 . . . . A 2 LYS HZ3 . 31242 1 21 . 1 . 1 4 4 THR H H 1 8.107 0.001 . 1 . . . . A 3 THR H . 31242 1 22 . 1 . 1 4 4 THR HA H 1 5.318 0.001 . 1 . . . . A 3 THR HA . 31242 1 23 . 1 . 1 4 4 THR HB H 1 4.079 0.001 . 1 . . . . A 3 THR HB . 31242 1 24 . 1 . 1 4 4 THR HG21 H 1 1.109 0.001 . 1 . . . . A 3 THR HG21 . 31242 1 25 . 1 . 1 4 4 THR HG22 H 1 1.109 0.001 . 1 . . . . A 3 THR HG22 . 31242 1 26 . 1 . 1 4 4 THR HG23 H 1 1.109 0.001 . 1 . . . . A 3 THR HG23 . 31242 1 27 . 1 . 1 5 5 A1CCR H1 H 1 2.914 0.001 . 2 . . . . A 4 A1CCR H1 . 31242 1 28 . 1 . 1 5 5 A1CCR HA H 1 5.630 0.001 . 1 . . . . A 4 A1CCR HA . 31242 1 29 . 1 . 1 5 5 A1CCR HB3 H 1 3.224 0.001 . 2 . . . . A 4 A1CCR HB3 . 31242 1 30 . 1 . 1 5 5 A1CCR HD1 H 1 7.125 0.001 . 1 . . . . A 4 A1CCR HD1 . 31242 1 31 . 1 . 1 5 5 A1CCR HE1 H 1 7.285 0.002 . 1 . . . . A 4 A1CCR HE1 . 31242 1 32 . 1 . 1 5 5 A1CCR HZ H 1 7.249 0.001 . 1 . . . . A 4 A1CCR HZ . 31242 1 33 . 1 . 1 6 6 ILE H H 1 8.539 0.002 . 1 . . . . A 5 ILE H . 31242 1 34 . 1 . 1 6 6 ILE HA H 1 4.173 0.001 . 1 . . . . A 5 ILE HA . 31242 1 35 . 1 . 1 6 6 ILE HB H 1 1.589 0.002 . 1 . . . . A 5 ILE HB . 31242 1 36 . 1 . 1 6 6 ILE HG12 H 1 1.321 0.004 . 2 . . . . A 5 ILE HG12 . 31242 1 37 . 1 . 1 6 6 ILE HG13 H 1 1.041 0.004 . 2 . . . . A 5 ILE HG13 . 31242 1 38 . 1 . 1 6 6 ILE HG21 H 1 0.890 0.002 . 4 1 . . . A 5 ILE HG21 . 31242 1 39 . 1 . 1 6 6 ILE HG22 H 1 0.890 0.002 . 4 1 . . . A 5 ILE HG22 . 31242 1 40 . 1 . 1 6 6 ILE HG23 H 1 0.890 0.002 . 4 1 . . . A 5 ILE HG23 . 31242 1 41 . 1 . 1 6 6 ILE HD11 H 1 0.757 0.003 . 4 1 . . . A 5 ILE HD11 . 31242 1 42 . 1 . 1 6 6 ILE HD12 H 1 0.757 0.003 . 4 1 . . . A 5 ILE HD12 . 31242 1 43 . 1 . 1 6 6 ILE HD13 H 1 0.757 0.003 . 4 1 . . . A 5 ILE HD13 . 31242 1 44 . 1 . 1 7 7 GLN H H 1 8.808 0.003 . 1 . . . . A 6 GLN H . 31242 1 45 . 1 . 1 7 7 GLN HA H 1 4.731 0.001 . 1 . . . . A 6 GLN HA . 31242 1 46 . 1 . 1 7 7 GLN HB2 H 1 2.034 0.004 . 2 . . . . A 6 GLN HB2 . 31242 1 47 . 1 . 1 7 7 GLN HB3 H 1 2.000 0.004 . 2 . . . . A 6 GLN HB3 . 31242 1 48 . 1 . 1 7 7 GLN HG2 H 1 2.280 0.004 . 2 . . . . A 6 GLN HG2 . 31242 1 49 . 1 . 1 7 7 GLN HG3 H 1 2.155 0.001 . 2 . . . . A 6 GLN HG3 . 31242 1 50 . 1 . 1 7 7 GLN HE21 H 1 7.554 0.002 . 2 . . . . A 6 GLN HE21 . 31242 1 51 . 1 . 1 7 7 GLN HE22 H 1 7.027 0.001 . 2 . . . . A 6 GLN HE22 . 31242 1 52 . 1 . 1 8 8 VAL H H 1 8.811 0.002 . 1 . . . . A 7 VAL H . 31242 1 53 . 1 . 1 8 8 VAL HA H 1 4.582 0.000 . 1 . . . . A 7 VAL HA . 31242 1 54 . 1 . 1 8 8 VAL HB H 1 2.032 0.002 . 1 . . . . A 7 VAL HB . 31242 1 55 . 1 . 1 8 8 VAL HG11 H 1 0.910 0.002 . 2 . . . . A 7 VAL HG11 . 31242 1 56 . 1 . 1 8 8 VAL HG12 H 1 0.910 0.002 . 2 . . . . A 7 VAL HG12 . 31242 1 57 . 1 . 1 8 8 VAL HG13 H 1 0.910 0.002 . 2 . . . . A 7 VAL HG13 . 31242 1 58 . 1 . 1 8 8 VAL HG21 H 1 0.949 0.001 . 2 . . . . A 7 VAL HG21 . 31242 1 59 . 1 . 1 8 8 VAL HG22 H 1 0.949 0.001 . 2 . . . . A 7 VAL HG22 . 31242 1 60 . 1 . 1 8 8 VAL HG23 H 1 0.949 0.001 . 2 . . . . A 7 VAL HG23 . 31242 1 61 . 1 . 1 9 9 DPR HA H 1 4.286 0.002 . 1 . . . . A 8 DPR HA . 31242 1 62 . 1 . 1 9 9 DPR HB3 H 1 2.268 0.003 . 2 . . . . A 8 DPR HB3 . 31242 1 63 . 1 . 1 9 9 DPR HD3 H 1 3.859 0.001 . 2 . . . . A 8 DPR HD3 . 31242 1 64 . 1 . 1 9 9 DPR HG3 H 1 2.119 0.003 . 2 . . . . A 8 DPR HG3 . 31242 1 65 . 1 . 1 10 10 4G6 H H 1 7.969 0.004 . 1 . . . . A 9 4G6 H . 31242 1 66 . 1 . 1 10 10 4G6 HAA H 1 1.160 0.002 . 2 . . . . A 9 4G6 HAA . 31242 1 67 . 1 . 1 10 10 4G6 HAB H 1 1.160 0.002 . 2 . . . . A 9 4G6 HAB . 31242 1 68 . 1 . 1 10 10 4G6 HAC H 1 1.160 0.002 . 2 . . . . A 9 4G6 HAC . 31242 1 69 . 1 . 1 10 10 4G6 HAD H 1 1.300 0.001 . 2 . . . . A 9 4G6 HAD . 31242 1 70 . 1 . 1 10 10 4G6 HAE H 1 1.300 0.001 . 2 . . . . A 9 4G6 HAE . 31242 1 71 . 1 . 1 10 10 4G6 HAF H 1 1.300 0.001 . 2 . . . . A 9 4G6 HAF . 31242 1 72 . 1 . 1 10 10 4G6 HAG H 1 3.520 0.001 . 2 . . . . A 9 4G6 HAG . 31242 1 73 . 1 . 1 10 10 4G6 HAH H 1 3.577 0.003 . 2 . . . . A 9 4G6 HAH . 31242 1 74 . 1 . 1 10 10 4G6 HAL H 1 7.991 0.001 . 1 . . . . A 9 4G6 HAL . 31242 1 75 . 2 . 2 1 1 ACE H1 H 1 2.028 0.001 . 1 . . . . B 10 ACE H1 . 31242 1 76 . 2 . 2 1 1 ACE H2 H 1 2.028 0.001 . 1 . . . . B 10 ACE H2 . 31242 1 77 . 2 . 2 1 1 ACE H3 H 1 2.028 0.001 . 1 . . . . B 10 ACE H3 . 31242 1 78 . 2 . 2 2 2 LYS H H 1 8.461 0.002 . 1 . . . . B 11 LYS H . 31242 1 79 . 2 . 2 2 2 LYS HA H 1 4.216 0.002 . 1 . . . . B 11 LYS HA . 31242 1 80 . 2 . 2 2 2 LYS HB2 H 1 1.781 0.002 . 2 . . . . B 11 LYS HB2 . 31242 1 81 . 2 . 2 2 2 LYS HB3 H 1 1.718 0.003 . 2 . . . . B 11 LYS HB3 . 31242 1 82 . 2 . 2 2 2 LYS HG2 H 1 1.449 0.004 . 2 . . . . B 11 LYS HG2 . 31242 1 83 . 2 . 2 2 2 LYS HG3 H 1 1.401 0.003 . 2 . . . . B 11 LYS HG3 . 31242 1 84 . 2 . 2 2 2 LYS HD2 H 1 1.661 0.003 . 2 . . . . B 11 LYS HD2 . 31242 1 85 . 2 . 2 2 2 LYS HD3 H 1 1.661 0.003 . 2 . . . . B 11 LYS HD3 . 31242 1 86 . 2 . 2 2 2 LYS HE2 H 1 2.971 0.003 . 2 . . . . B 11 LYS HE2 . 31242 1 87 . 2 . 2 2 2 LYS HE3 H 1 2.971 0.003 . 2 . . . . B 11 LYS HE3 . 31242 1 88 . 2 . 2 2 2 LYS HZ1 H 1 7.608 0.003 . 1 . . . . B 11 LYS HZ1 . 31242 1 89 . 2 . 2 2 2 LYS HZ2 H 1 7.608 0.003 . 1 . . . . B 11 LYS HZ2 . 31242 1 90 . 2 . 2 2 2 LYS HZ3 H 1 7.608 0.003 . 1 . . . . B 11 LYS HZ3 . 31242 1 91 . 2 . 2 3 3 ASN H H 1 8.670 0.002 . 1 . . . . B 12 ASN H . 31242 1 92 . 2 . 2 3 3 ASN HA H 1 4.693 0.001 . 1 . . . . B 12 ASN HA . 31242 1 93 . 2 . 2 3 3 ASN HB2 H 1 2.840 0.001 . 2 . . . . B 12 ASN HB2 . 31242 1 94 . 2 . 2 3 3 ASN HB3 H 1 2.723 0.002 . 2 . . . . B 12 ASN HB3 . 31242 1 95 . 2 . 2 3 3 ASN HD21 H 1 7.659 0.001 . 2 . . . . B 12 ASN HD21 . 31242 1 96 . 2 . 2 3 3 ASN HD22 H 1 6.989 0.002 . 2 . . . . B 12 ASN HD22 . 31242 1 97 . 2 . 2 4 4 VAL H H 1 7.825 0.002 . 1 . . . . B 13 VAL H . 31242 1 98 . 2 . 2 4 4 VAL HA H 1 4.202 0.001 . 1 . . . . B 13 VAL HA . 31242 1 99 . 2 . 2 4 4 VAL HB H 1 1.848 0.001 . 1 . . . . B 13 VAL HB . 31242 1 100 . 2 . 2 4 4 VAL HG11 H 1 0.590 0.001 . 2 . . . . B 13 VAL HG11 . 31242 1 101 . 2 . 2 4 4 VAL HG12 H 1 0.590 0.001 . 2 . . . . B 13 VAL HG12 . 31242 1 102 . 2 . 2 4 4 VAL HG13 H 1 0.590 0.001 . 2 . . . . B 13 VAL HG13 . 31242 1 103 . 2 . 2 4 4 VAL HG21 H 1 0.761 0.001 . 2 . . . . B 13 VAL HG21 . 31242 1 104 . 2 . 2 4 4 VAL HG22 H 1 0.761 0.001 . 2 . . . . B 13 VAL HG22 . 31242 1 105 . 2 . 2 4 4 VAL HG23 H 1 0.761 0.001 . 2 . . . . B 13 VAL HG23 . 31242 1 106 . 2 . 2 5 5 LEU H H 1 8.421 0.002 . 1 . . . . B 14 LEU H . 31242 1 107 . 2 . 2 5 5 LEU HA H 1 4.441 0.002 . 1 . . . . B 14 LEU HA . 31242 1 108 . 2 . 2 5 5 LEU HB2 H 1 1.417 0.004 . 2 . . . . B 14 LEU HB2 . 31242 1 109 . 2 . 2 5 5 LEU HB3 H 1 1.364 0.002 . 2 . . . . B 14 LEU HB3 . 31242 1 110 . 2 . 2 5 5 LEU HD11 H 1 0.820 0.002 . 2 . . . . B 14 LEU HD11 . 31242 1 111 . 2 . 2 5 5 LEU HD12 H 1 0.820 0.002 . 2 . . . . B 14 LEU HD12 . 31242 1 112 . 2 . 2 5 5 LEU HD13 H 1 0.820 0.002 . 2 . . . . B 14 LEU HD13 . 31242 1 113 . 2 . 2 5 5 LEU HD21 H 1 0.820 0.002 . 2 . . . . B 14 LEU HD21 . 31242 1 114 . 2 . 2 5 5 LEU HD22 H 1 0.820 0.002 . 2 . . . . B 14 LEU HD22 . 31242 1 115 . 2 . 2 5 5 LEU HD23 H 1 0.820 0.002 . 2 . . . . B 14 LEU HD23 . 31242 1 116 . 2 . 2 6 6 TYR H H 1 8.393 0.002 . 1 . . . . B 15 TYR H . 31242 1 117 . 2 . 2 6 6 TYR HA H 1 5.086 0.001 . 1 . . . . B 15 TYR HA . 31242 1 118 . 2 . 2 6 6 TYR HB2 H 1 2.902 0.003 . 2 . . . . B 15 TYR HB2 . 31242 1 119 . 2 . 2 6 6 TYR HB3 H 1 2.847 0.002 . 2 . . . . B 15 TYR HB3 . 31242 1 120 . 2 . 2 6 6 TYR HD1 H 1 7.056 0.000 . 3 . . . . B 15 TYR HD1 . 31242 1 121 . 2 . 2 6 6 TYR HD2 H 1 7.056 0.000 . 3 . . . . B 15 TYR HD2 . 31242 1 122 . 2 . 2 6 6 TYR HE1 H 1 6.753 0.001 . 3 . . . . B 15 TYR HE1 . 31242 1 123 . 2 . 2 6 6 TYR HE2 H 1 6.753 0.001 . 3 . . . . B 15 TYR HE2 . 31242 1 124 . 2 . 2 7 7 ARG H H 1 8.766 0.003 . 1 . . . . B 16 ARG H . 31242 1 125 . 2 . 2 7 7 ARG HA H 1 4.535 0.002 . 1 . . . . B 16 ARG HA . 31242 1 126 . 2 . 2 7 7 ARG HB2 H 1 1.727 0.003 . 2 . . . . B 16 ARG HB2 . 31242 1 127 . 2 . 2 7 7 ARG HB3 H 1 1.727 0.003 . 2 . . . . B 16 ARG HB3 . 31242 1 128 . 2 . 2 7 7 ARG HG2 H 1 1.621 0.003 . 2 . . . . B 16 ARG HG2 . 31242 1 129 . 2 . 2 7 7 ARG HG3 H 1 1.467 0.006 . 2 . . . . B 16 ARG HG3 . 31242 1 130 . 2 . 2 7 7 ARG HD2 H 1 2.978 0.005 . 2 . . . . B 16 ARG HD2 . 31242 1 131 . 2 . 2 7 7 ARG HD3 H 1 2.978 0.005 . 2 . . . . B 16 ARG HD3 . 31242 1 132 . 2 . 2 7 7 ARG HE H 1 7.090 0.002 . 1 . . . . B 16 ARG HE . 31242 1 133 . 2 . 2 8 8 ARG H H 1 8.718 0.002 . 1 . . . . B 17 ARG H . 31242 1 134 . 2 . 2 8 8 ARG HA H 1 4.675 0.002 . 1 . . . . B 17 ARG HA . 31242 1 135 . 2 . 2 8 8 ARG HB2 H 1 1.817 0.003 . 2 . . . . B 17 ARG HB2 . 31242 1 136 . 2 . 2 8 8 ARG HB3 H 1 1.817 0.003 . 2 . . . . B 17 ARG HB3 . 31242 1 137 . 2 . 2 8 8 ARG HG2 H 1 1.746 0.002 . 2 . . . . B 17 ARG HG2 . 31242 1 138 . 2 . 2 8 8 ARG HG3 H 1 1.630 0.001 . 2 . . . . B 17 ARG HG3 . 31242 1 139 . 2 . 2 8 8 ARG HD2 H 1 3.228 0.003 . 2 . . . . B 17 ARG HD2 . 31242 1 140 . 2 . 2 8 8 ARG HD3 H 1 3.228 0.003 . 2 . . . . B 17 ARG HD3 . 31242 1 141 . 2 . 2 8 8 ARG HE H 1 7.296 0.003 . 1 . . . . B 17 ARG HE . 31242 1 stop_ save_