################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19603 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 19603 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 19603 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 PHE HA H 1 4.700 0.000 . . . . . . 1 PHE HA . 19603 1 2 . 1 1 1 1 PHE HB2 H 1 2.872 0.001 . . . . . . 1 PHE HB2 . 19603 1 3 . 1 1 2 2 LEU H H 1 8.327 0.001 . . . . . . 2 LEU H . 19603 1 4 . 1 1 2 2 LEU HA H 1 3.716 0.001 . . . . . . 2 LEU HA . 19603 1 5 . 1 1 2 2 LEU HB2 H 1 1.510 0.000 . . . . . . 2 LEU HB2 . 19603 1 6 . 1 1 2 2 LEU HB3 H 1 1.310 0.003 . . . . . . 2 LEU HB3 . 19603 1 7 . 1 1 2 2 LEU HD11 H 1 0.688 0.000 . . . . . . 2 LEU QD1 . 19603 1 8 . 1 1 2 2 LEU HD12 H 1 0.688 0.000 . . . . . . 2 LEU QD1 . 19603 1 9 . 1 1 2 2 LEU HD13 H 1 0.688 0.000 . . . . . . 2 LEU QD1 . 19603 1 10 . 1 1 2 2 LEU HD21 H 1 0.734 0.002 . . . . . . 2 LEU QD2 . 19603 1 11 . 1 1 2 2 LEU HD22 H 1 0.734 0.002 . . . . . . 2 LEU QD2 . 19603 1 12 . 1 1 2 2 LEU HD23 H 1 0.734 0.002 . . . . . . 2 LEU QD2 . 19603 1 13 . 1 1 2 2 LEU HG H 1 1.247 0.000 . . . . . . 2 LEU HG . 19603 1 14 . 1 1 3 3 TRP H H 1 8.216 0.010 . . . . . . 3 TRP H . 19603 1 15 . 1 1 3 3 TRP HA H 1 4.160 0.001 . . . . . . 3 TRP HA . 19603 1 16 . 1 1 3 3 TRP HB2 H 1 3.200 0.001 . . . . . . 3 TRP HB2 . 19603 1 17 . 1 1 3 3 TRP HB3 H 1 3.290 0.004 . . . . . . 3 TRP HB3 . 19603 1 18 . 1 1 3 3 TRP HD1 H 1 7.429 0.001 . . . . . . 3 TRP HD1 . 19603 1 19 . 1 1 3 3 TRP HE3 H 1 7.325 0.001 . . . . . . 3 TRP HE3 . 19603 1 20 . 1 1 3 3 TRP HH2 H 1 6.998 0.001 . . . . . . 3 TRP HH2 . 19603 1 21 . 1 1 3 3 TRP HZ2 H 1 7.101 0.002 . . . . . . 3 TRP HZ2 . 19603 1 22 . 1 1 3 3 TRP HZ3 H 1 6.867 0.000 . . . . . . 3 TRP HZ3 . 19603 1 23 . 1 1 4 4 GLY H H 1 7.910 0.001 . . . . . . 4 GLY H . 19603 1 24 . 1 1 4 4 GLY HA2 H 1 3.801 0.004 . . . . . . 4 GLY HA2 . 19603 1 25 . 1 1 5 5 LEU H H 1 8.757 0.002 . . . . . . 5 LEU H . 19603 1 26 . 1 1 5 5 LEU HA H 1 4.364 0.003 . . . . . . 5 LEU HA . 19603 1 27 . 1 1 5 5 LEU HB2 H 1 1.487 0.000 . . . . . . 5 LEU HB2 . 19603 1 28 . 1 1 5 5 LEU HB3 H 1 1.633 0.000 . . . . . . 5 LEU HB3 . 19603 1 29 . 1 1 5 5 LEU HD11 H 1 0.863 0.000 . . . . . . 5 LEU HD1 . 19603 1 30 . 1 1 5 5 LEU HD12 H 1 0.863 0.000 . . . . . . 5 LEU HD1 . 19603 1 31 . 1 1 5 5 LEU HD13 H 1 0.863 0.000 . . . . . . 5 LEU HD1 . 19603 1 32 . 1 1 5 5 LEU HD21 H 1 0.900 0.000 . . . . . . 5 LEU HD2 . 19603 1 33 . 1 1 5 5 LEU HD22 H 1 0.900 0.000 . . . . . . 5 LEU HD2 . 19603 1 34 . 1 1 5 5 LEU HD23 H 1 0.900 0.000 . . . . . . 5 LEU HD2 . 19603 1 35 . 1 1 6 6 ILE H H 1 8.868 0.001 . . . . . . 6 ILE H . 19603 1 36 . 1 1 6 6 ILE HA H 1 4.110 0.001 . . . . . . 6 ILE HA . 19603 1 37 . 1 1 6 6 ILE HB H 1 1.843 0.000 . . . . . . 6 ILE HB . 19603 1 38 . 1 1 6 6 ILE HD11 H 1 0.881 0.000 . . . . . . 6 ILE HD1 . 19603 1 39 . 1 1 6 6 ILE HD12 H 1 0.881 0.000 . . . . . . 6 ILE HD1 . 19603 1 40 . 1 1 6 6 ILE HD13 H 1 0.881 0.000 . . . . . . 6 ILE HD1 . 19603 1 41 . 1 1 6 6 ILE HG12 H 1 1.489 0.000 . . . . . . 6 ILE HG12 . 19603 1 42 . 1 1 6 6 ILE HG21 H 1 0.911 0.000 . . . . . . 6 ILE HG2 . 19603 1 43 . 1 1 6 6 ILE HG22 H 1 0.911 0.000 . . . . . . 6 ILE HG2 . 19603 1 44 . 1 1 6 6 ILE HG23 H 1 0.911 0.000 . . . . . . 6 ILE HG2 . 19603 1 45 . 1 1 7 7 PRO HB2 H 1 2.282 0.006 . . . . . . 7 PRO HB2 . 19603 1 46 . 1 1 7 7 PRO HB3 H 1 2.185 0.000 . . . . . . 7 PRO HB3 . 19603 1 47 . 1 1 7 7 PRO HD2 H 1 3.612 0.000 . . . . . . 7 PRO HD2 . 19603 1 48 . 1 1 7 7 PRO HD3 H 1 3.567 0.000 . . . . . . 7 PRO HD3 . 19603 1 49 . 1 1 7 7 PRO HG2 H 1 1.989 0.000 . . . . . . 7 PRO HG2 . 19603 1 50 . 1 1 8 8 GLY H H 1 8.196 0.000 . . . . . . 8 GLY H . 19603 1 51 . 1 1 8 8 GLY HA2 H 1 3.910 0.000 . . . . . . 8 GLY HA2 . 19603 1 52 . 1 1 9 9 ALA H H 1 8.258 0.001 . . . . . . 9 ALA H . 19603 1 53 . 1 1 9 9 ALA HA H 1 4.131 0.001 . . . . . . 9 ALA HA . 19603 1 54 . 1 1 9 9 ALA HB1 H 1 1.454 0.001 . . . . . . 9 ALA HB . 19603 1 55 . 1 1 9 9 ALA HB2 H 1 1.454 0.001 . . . . . . 9 ALA HB . 19603 1 56 . 1 1 9 9 ALA HB3 H 1 1.454 0.001 . . . . . . 9 ALA HB . 19603 1 57 . 1 1 10 10 ILE H H 1 8.318 0.005 . . . . . . 10 ILE H . 19603 1 58 . 1 1 10 10 ILE HA H 1 3.623 0.002 . . . . . . 10 ILE HA . 19603 1 59 . 1 1 10 10 ILE HB H 1 1.956 0.000 . . . . . . 10 ILE HB . 19603 1 60 . 1 1 10 10 ILE HD11 H 1 0.805 0.003 . . . . . . 10 ILE HD1 . 19603 1 61 . 1 1 10 10 ILE HD12 H 1 0.805 0.003 . . . . . . 10 ILE HD1 . 19603 1 62 . 1 1 10 10 ILE HD13 H 1 0.805 0.003 . . . . . . 10 ILE HD1 . 19603 1 63 . 1 1 10 10 ILE HG12 H 1 1.168 0.000 . . . . . . 10 ILE HG12 . 19603 1 64 . 1 1 10 10 ILE HG21 H 1 0.867 0.001 . . . . . . 10 ILE HG2 . 19603 1 65 . 1 1 10 10 ILE HG22 H 1 0.867 0.001 . . . . . . 10 ILE HG2 . 19603 1 66 . 1 1 10 10 ILE HG23 H 1 0.867 0.001 . . . . . . 10 ILE HG2 . 19603 1 67 . 1 1 11 11 SER H H 1 8.254 0.001 . . . . . . 11 SER H . 19603 1 68 . 1 1 11 11 SER HA H 1 4.172 0.005 . . . . . . 11 SER HA . 19603 1 69 . 1 1 11 11 SER HB2 H 1 3.934 0.002 . . . . . . 11 SER HB2 . 19603 1 70 . 1 1 12 12 ALA H H 1 8.012 0.001 . . . . . . 12 ALA H . 19603 1 71 . 1 1 12 12 ALA HA H 1 4.159 0.002 . . . . . . 12 ALA HA . 19603 1 72 . 1 1 12 12 ALA HB1 H 1 1.498 0.001 . . . . . . 12 ALA HB . 19603 1 73 . 1 1 12 12 ALA HB2 H 1 1.498 0.001 . . . . . . 12 ALA HB . 19603 1 74 . 1 1 12 12 ALA HB3 H 1 1.498 0.001 . . . . . . 12 ALA HB . 19603 1 75 . 1 1 13 13 VAL H H 1 8.161 0.002 . . . . . . 13 VAL H . 19603 1 76 . 1 1 13 13 VAL HA H 1 3.697 0.001 . . . . . . 13 VAL HA . 19603 1 77 . 1 1 13 13 VAL HB H 1 2.172 0.001 . . . . . . 13 VAL HB . 19603 1 78 . 1 1 13 13 VAL HG11 H 1 1.040 0.001 . . . . . . 13 VAL HG1 . 19603 1 79 . 1 1 13 13 VAL HG12 H 1 1.040 0.001 . . . . . . 13 VAL HG1 . 19603 1 80 . 1 1 13 13 VAL HG13 H 1 1.040 0.001 . . . . . . 13 VAL HG1 . 19603 1 81 . 1 1 13 13 VAL HG21 H 1 0.924 0.001 . . . . . . 13 VAL HG2 . 19603 1 82 . 1 1 13 13 VAL HG22 H 1 0.924 0.001 . . . . . . 13 VAL HG2 . 19603 1 83 . 1 1 13 13 VAL HG23 H 1 0.924 0.001 . . . . . . 13 VAL HG2 . 19603 1 84 . 1 1 14 14 THR H H 1 8.255 0.001 . . . . . . 14 THR H . 19603 1 85 . 1 1 14 14 THR HA H 1 4.292 0.002 . . . . . . 14 THR HA . 19603 1 86 . 1 1 14 14 THR HB H 1 3.833 0.008 . . . . . . 14 THR HB . 19603 1 87 . 1 1 14 14 THR HG21 H 1 1.236 0.003 . . . . . . 14 THR HG2 . 19603 1 88 . 1 1 14 14 THR HG22 H 1 1.236 0.003 . . . . . . 14 THR HG2 . 19603 1 89 . 1 1 14 14 THR HG23 H 1 1.236 0.003 . . . . . . 14 THR HG2 . 19603 1 90 . 1 1 15 15 SER H H 1 7.766 0.001 . . . . . . 15 SER H . 19603 1 91 . 1 1 15 15 SER HA H 1 4.233 0.002 . . . . . . 15 SER HA . 19603 1 92 . 1 1 15 15 SER HB2 H 1 4.162 0.000 . . . . . . 15 SER HB2 . 19603 1 93 . 1 1 16 16 LEU H H 1 7.578 0.002 . . . . . . 16 LEU H . 19603 1 94 . 1 1 16 16 LEU HA H 1 4.162 0.002 . . . . . . 16 LEU HA . 19603 1 95 . 1 1 16 16 LEU HB2 H 1 2.172 0.001 . . . . . . 16 LEU HB2 . 19603 1 96 . 1 1 16 16 LEU HB3 H 1 1.903 0.001 . . . . . . 16 LEU HB3 . 19603 1 97 . 1 1 16 16 LEU HD11 H 1 0.888 0.000 . . . . . . 16 LEU QD1 . 19603 1 98 . 1 1 16 16 LEU HD12 H 1 0.888 0.000 . . . . . . 16 LEU QD1 . 19603 1 99 . 1 1 16 16 LEU HD13 H 1 0.888 0.000 . . . . . . 16 LEU QD1 . 19603 1 100 . 1 1 16 16 LEU HD21 H 1 0.802 0.000 . . . . . . 16 LEU QD2 . 19603 1 101 . 1 1 16 16 LEU HD22 H 1 0.802 0.000 . . . . . . 16 LEU QD2 . 19603 1 102 . 1 1 16 16 LEU HD23 H 1 0.802 0.000 . . . . . . 16 LEU QD2 . 19603 1 103 . 1 1 16 16 LEU HG H 1 1.827 0.000 . . . . . . 16 LEU HG . 19603 1 104 . 1 1 17 17 ILE H H 1 7.466 0.001 . . . . . . 17 ILE H . 19603 1 105 . 1 1 17 17 ILE HA H 1 4.039 0.001 . . . . . . 17 ILE HA . 19603 1 106 . 1 1 17 17 ILE HB H 1 1.961 0.001 . . . . . . 17 ILE HB . 19603 1 107 . 1 1 17 17 ILE HD11 H 1 0.800 0.000 . . . . . . 17 ILE HD1 . 19603 1 108 . 1 1 17 17 ILE HD12 H 1 0.800 0.000 . . . . . . 17 ILE HD1 . 19603 1 109 . 1 1 17 17 ILE HD13 H 1 0.800 0.000 . . . . . . 17 ILE HD1 . 19603 1 110 . 1 1 17 17 ILE HG12 H 1 1.240 0.001 . . . . . . 17 ILE HG12 . 19603 1 111 . 1 1 17 17 ILE HG13 H 1 1.040 0.001 . . . . . . 17 ILE HG13 . 19603 1 112 . 1 1 17 17 ILE HG21 H 1 0.885 0.001 . . . . . . 17 ILE HG2 . 19603 1 113 . 1 1 17 17 ILE HG22 H 1 0.885 0.001 . . . . . . 17 ILE HG2 . 19603 1 114 . 1 1 17 17 ILE HG23 H 1 0.885 0.001 . . . . . . 17 ILE HG2 . 19603 1 115 . 1 1 18 18 LYS H H 1 7.751 0.004 . . . . . . 18 LYS H . 19603 1 116 . 1 1 18 18 LYS HA H 1 4.237 0.000 . . . . . . 18 LYS HA . 19603 1 117 . 1 1 18 18 LYS HB2 H 1 1.961 0.000 . . . . . . 18 LYS HB2 . 19603 1 118 . 1 1 18 18 LYS HB3 H 1 1.851 0.000 . . . . . . 18 LYS HB3 . 19603 1 119 . 1 1 18 18 LYS HD2 H 1 1.757 0.002 . . . . . . 18 LYS HD2 . 19603 1 120 . 1 1 18 18 LYS HD3 H 1 1.621 0.000 . . . . . . 18 LYS HD3 . 19603 1 121 . 1 1 18 18 LYS HE2 H 1 2.919 0.000 . . . . . . 18 LYS HE2 . 19603 1 122 . 1 1 18 18 LYS HG2 H 1 1.416 0.002 . . . . . . 18 LYS HG2 . 19603 1 123 . 1 1 18 18 LYS HG3 H 1 1.470 0.003 . . . . . . 18 LYS HG3 . 19603 1 124 . 1 1 19 19 LYS H H 1 7.863 0.001 . . . . . . 19 LYS H . 19603 1 125 . 1 1 19 19 LYS HA H 1 4.239 0.000 . . . . . . 19 LYS HA . 19603 1 126 . 1 1 19 19 LYS HB2 H 1 1.830 0.000 . . . . . . 19 LYS HB2 . 19603 1 127 . 1 1 19 19 LYS HB3 H 1 1.757 0.000 . . . . . . 19 LYS HB3 . 19603 1 128 . 1 1 19 19 LYS HD2 H 1 1.638 0.000 . . . . . . 19 LYS HD2 . 19603 1 129 . 1 1 19 19 LYS HE2 H 1 2.928 0.000 . . . . . . 19 LYS HE2 . 19603 1 130 . 1 1 19 19 LYS HG2 H 1 1.419 0.000 . . . . . . 19 LYS HG2 . 19603 1 stop_ save_