################################### # 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 26874 _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' . . . 26874 1 2 '2D 1H-1H NOESY' . . . 26874 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 CYS HA H 1 4.635 0.001 . 1 . . . . 1 CYS HA . 26874 1 2 . 1 1 1 1 CYS HB2 H 1 3.259 0.005 . . . . . . 1 CYS HB2 . 26874 1 3 . 1 1 1 1 CYS HB3 H 1 3.078 0.010 . . . . . . 1 CYS HB3 . 26874 1 4 . 1 1 2 2 ILE H H 1 8.939 0.001 . 1 . . . . 2 ILE H . 26874 1 5 . 1 1 2 2 ILE HA H 1 4.476 0.005 . 1 . . . . 2 ILE HA . 26874 1 6 . 1 1 2 2 ILE HB H 1 1.887 0.003 . 1 . . . . 2 ILE HB . 26874 1 7 . 1 1 2 2 ILE HG12 H 1 1.043 0.001 . . . . . . 2 ILE HG12 . 26874 1 8 . 1 1 2 2 ILE HG13 H 1 1.043 0.001 . . . . . . 2 ILE HG13 . 26874 1 9 . 1 1 2 2 ILE HG21 H 1 1.043 0.001 . 1 . . . . 2 ILE MG . 26874 1 10 . 1 1 2 2 ILE HG22 H 1 1.043 0.001 . 1 . . . . 2 ILE MG . 26874 1 11 . 1 1 2 2 ILE HG23 H 1 1.043 0.001 . 1 . . . . 2 ILE MG . 26874 1 12 . 1 1 2 2 ILE HD11 H 1 0.882 0.002 . 1 . . . . 2 ILE MD . 26874 1 13 . 1 1 2 2 ILE HD12 H 1 0.882 0.002 . 1 . . . . 2 ILE MD . 26874 1 14 . 1 1 2 2 ILE HD13 H 1 0.882 0.002 . 1 . . . . 2 ILE MD . 26874 1 15 . 1 1 3 3 PRO HA H 1 4.356 0.002 . 1 . . . . 3 PRO HA . 26874 1 16 . 1 1 3 3 PRO HB2 H 1 2.305 0.003 . . . . . . 3 PRO HB2 . 26874 1 17 . 1 1 3 3 PRO HB3 H 1 2.010 0.003 . . . . . . 3 PRO HB3 . 26874 1 18 . 1 1 3 3 PRO HG2 H 1 1.867 0.001 . . . . . . 3 PRO HG2 . 26874 1 19 . 1 1 3 3 PRO HG3 H 1 1.867 0.001 . . . . . . 3 PRO HG3 . 26874 1 20 . 1 1 3 3 PRO HD2 H 1 4.006 0.002 . . . . . . 3 PRO HD2 . 26874 1 21 . 1 1 3 3 PRO HD3 H 1 3.810 0.003 . . . . . . 3 PRO HD3 . 26874 1 22 . 1 1 4 4 ARG H H 1 8.378 0.001 . 1 . . . . 4 ARG H . 26874 1 23 . 1 1 4 4 ARG HA H 1 3.743 0.002 . 1 . . . . 4 ARG HA . 26874 1 24 . 1 1 4 4 ARG HB2 H 1 1.722 0.001 . . . . . . 4 ARG HB2 . 26874 1 25 . 1 1 4 4 ARG HB3 H 1 1.606 0.003 . . . . . . 4 ARG HB3 . 26874 1 26 . 1 1 4 4 ARG HG2 H 1 1.478 0.002 . . . . . . 4 ARG HG2 . 26874 1 27 . 1 1 4 4 ARG HG3 H 1 1.478 0.002 . . . . . . 4 ARG HG3 . 26874 1 28 . 1 1 4 4 ARG HD2 H 1 3.178 0.008 . . . . . . 4 ARG HD2 . 26874 1 29 . 1 1 4 4 ARG HD3 H 1 3.178 0.008 . . . . . . 4 ARG HD3 . 26874 1 30 . 1 1 4 4 ARG HE H 1 7.327 0.001 . 1 . . . . 4 ARG HE . 26874 1 31 . 1 1 5 5 GLY H H 1 9.256 0.001 . 1 . . . . 5 GLY H . 26874 1 32 . 1 1 5 5 GLY HA2 H 1 4.366 0.001 . . . . . . 5 GLY HA2 . 26874 1 33 . 1 1 5 5 GLY HA3 H 1 3.504 0.006 . . . . . . 5 GLY HA3 . 26874 1 34 . 1 1 6 6 GLY H H 1 8.453 0.001 . 1 . . . . 6 GLY H . 26874 1 35 . 1 1 6 6 GLY HA2 H 1 4.157 0.006 . . . . . . 6 GLY HA2 . 26874 1 36 . 1 1 6 6 GLY HA3 H 1 3.414 0.008 . . . . . . 6 GLY HA3 . 26874 1 37 . 1 1 7 7 ILE H H 1 8.107 0.001 . 1 . . . . 7 ILE H . 26874 1 38 . 1 1 7 7 ILE HA H 1 4.446 0.002 . 1 . . . . 7 ILE HA . 26874 1 39 . 1 1 7 7 ILE HB H 1 1.774 0.003 . 1 . . . . 7 ILE HB . 26874 1 40 . 1 1 7 7 ILE HG12 H 1 1.290 0.003 . . . . . . 7 ILE HG12 . 26874 1 41 . 1 1 7 7 ILE HG13 H 1 1.290 0.003 . . . . . . 7 ILE HG13 . 26874 1 42 . 1 1 7 7 ILE HG21 H 1 1.000 0.001 . 1 . . . . 7 ILE MG . 26874 1 43 . 1 1 7 7 ILE HG22 H 1 1.000 0.001 . 1 . . . . 7 ILE MG . 26874 1 44 . 1 1 7 7 ILE HG23 H 1 1.000 0.001 . 1 . . . . 7 ILE MG . 26874 1 45 . 1 1 7 7 ILE HD11 H 1 0.905 0.005 . 1 . . . . 7 ILE MD . 26874 1 46 . 1 1 7 7 ILE HD12 H 1 0.905 0.005 . 1 . . . . 7 ILE MD . 26874 1 47 . 1 1 7 7 ILE HD13 H 1 0.905 0.005 . 1 . . . . 7 ILE MD . 26874 1 48 . 1 1 8 8 CYS H H 1 8.396 0.002 . 1 . . . . 8 CYS H . 26874 1 49 . 1 1 8 8 CYS HA H 1 4.863 0.003 . 1 . . . . 8 CYS HA . 26874 1 50 . 1 1 8 8 CYS HB2 H 1 3.182 0.008 . . . . . . 8 CYS HB2 . 26874 1 51 . 1 1 8 8 CYS HB3 H 1 2.957 0.005 . . . . . . 8 CYS HB3 . 26874 1 52 . 1 1 9 9 LEU H H 1 8.160 0.000 . 1 . . . . 9 LEU H . 26874 1 53 . 1 1 9 9 LEU HA H 1 4.453 0.000 . 1 . . . . 9 LEU HA . 26874 1 54 . 1 1 9 9 LEU HB2 H 1 1.663 0.000 . . . . . . 9 LEU HB2 . 26874 1 55 . 1 1 9 9 LEU HB3 H 1 1.663 0.000 . . . . . . 9 LEU HB3 . 26874 1 56 . 1 1 9 9 LEU HG H 1 1.572 0.000 . 1 . . . . 9 LEU HG . 26874 1 57 . 1 1 10 10 VAL H H 1 8.284 0.001 . 1 . . . . 10 VAL H . 26874 1 58 . 1 1 10 10 VAL HA H 1 3.728 0.001 . 1 . . . . 10 VAL HA . 26874 1 59 . 1 1 10 10 VAL HB H 1 2.098 0.001 . 1 . . . . 10 VAL HB . 26874 1 60 . 1 1 10 10 VAL HG11 H 1 0.926 0.006 . . . . . . 10 VAL MG1 . 26874 1 61 . 1 1 10 10 VAL HG12 H 1 0.926 0.006 . . . . . . 10 VAL MG1 . 26874 1 62 . 1 1 10 10 VAL HG13 H 1 0.926 0.006 . . . . . . 10 VAL MG1 . 26874 1 63 . 1 1 10 10 VAL HG21 H 1 0.926 0.006 . . . . . . 10 VAL MG2 . 26874 1 64 . 1 1 10 10 VAL HG22 H 1 0.926 0.006 . . . . . . 10 VAL MG2 . 26874 1 65 . 1 1 10 10 VAL HG23 H 1 0.926 0.006 . . . . . . 10 VAL MG2 . 26874 1 66 . 1 1 11 11 ALA H H 1 8.206 0.002 . 1 . . . . 11 ALA H . 26874 1 67 . 1 1 11 11 ALA HA H 1 4.263 0.001 . 1 . . . . 11 ALA HA . 26874 1 68 . 1 1 11 11 ALA HB1 H 1 1.352 0.002 . 1 . . . . 11 ALA MB . 26874 1 69 . 1 1 11 11 ALA HB2 H 1 1.352 0.002 . 1 . . . . 11 ALA MB . 26874 1 70 . 1 1 11 11 ALA HB3 H 1 1.352 0.002 . 1 . . . . 11 ALA MB . 26874 1 71 . 1 1 12 12 LEU H H 1 7.583 0.002 . 1 . . . . 12 LEU H . 26874 1 72 . 1 1 12 12 LEU HA H 1 4.410 0.001 . 1 . . . . 12 LEU HA . 26874 1 73 . 1 1 12 12 LEU HB2 H 1 1.666 0.003 . . . . . . 12 LEU HB2 . 26874 1 74 . 1 1 12 12 LEU HB3 H 1 1.579 0.003 . . . . . . 12 LEU HB3 . 26874 1 75 . 1 1 12 12 LEU HG H 1 0.922 0.001 . 1 . . . . 12 LEU HG . 26874 1 76 . 1 1 12 12 LEU HD11 H 1 0.872 0.005 . . . . . . 12 LEU MD1 . 26874 1 77 . 1 1 12 12 LEU HD12 H 1 0.872 0.005 . . . . . . 12 LEU MD1 . 26874 1 78 . 1 1 12 12 LEU HD13 H 1 0.872 0.005 . . . . . . 12 LEU MD1 . 26874 1 79 . 1 1 12 12 LEU HD21 H 1 0.872 0.005 . . . . . . 12 LEU MD2 . 26874 1 80 . 1 1 12 12 LEU HD22 H 1 0.872 0.005 . . . . . . 12 LEU MD2 . 26874 1 81 . 1 1 12 12 LEU HD23 H 1 0.872 0.005 . . . . . . 12 LEU MD2 . 26874 1 82 . 1 1 13 13 SER H H 1 8.241 0.003 . 1 . . . . 13 SER H . 26874 1 83 . 1 1 13 13 SER HA H 1 4.345 0.001 . 1 . . . . 13 SER HA . 26874 1 84 . 1 1 13 13 SER HB2 H 1 3.999 0.004 . . . . . . 13 SER HB2 . 26874 1 85 . 1 1 13 13 SER HB3 H 1 3.898 0.002 . . . . . . 13 SER HB3 . 26874 1 86 . 1 1 14 14 GLY H H 1 8.425 0.002 . 1 . . . . 14 GLY H . 26874 1 87 . 1 1 14 14 GLY HA2 H 1 4.133 0.002 . . . . . . 14 GLY HA2 . 26874 1 88 . 1 1 14 14 GLY HA3 H 1 3.968 0.005 . . . . . . 14 GLY HA3 . 26874 1 89 . 1 1 15 15 CYS H H 1 8.466 0.003 . 1 . . . . 15 CYS H . 26874 1 90 . 1 1 15 15 CYS HA H 1 4.990 0.003 . 1 . . . . 15 CYS HA . 26874 1 91 . 1 1 15 15 CYS HB2 H 1 3.554 0.006 . . . . . . 15 CYS HB2 . 26874 1 92 . 1 1 15 15 CYS HB3 H 1 2.648 0.005 . . . . . . 15 CYS HB3 . 26874 1 93 . 1 1 16 16 CYS H H 1 9.391 0.000 . 1 . . . . 16 CYS H . 26874 1 94 . 1 1 16 16 CYS HA H 1 4.355 0.003 . 1 . . . . 16 CYS HA . 26874 1 95 . 1 1 16 16 CYS HB2 H 1 3.190 0.006 . . . . . . 16 CYS HB2 . 26874 1 96 . 1 1 16 16 CYS HB3 H 1 2.623 0.005 . . . . . . 16 CYS HB3 . 26874 1 97 . 1 1 17 17 ASN H H 1 8.540 0.001 . 1 . . . . 17 ASN H . 26874 1 98 . 1 1 17 17 ASN HA H 1 5.017 0.001 . 1 . . . . 17 ASN HA . 26874 1 99 . 1 1 17 17 ASN HB2 H 1 2.823 0.007 . . . . . . 17 ASN HB2 . 26874 1 100 . 1 1 17 17 ASN HB3 H 1 2.471 0.002 . . . . . . 17 ASN HB3 . 26874 1 101 . 1 1 17 17 ASN HD21 H 1 7.783 0.000 . . . . . . 17 ASN HD21 . 26874 1 102 . 1 1 17 17 ASN HD22 H 1 7.073 0.000 . . . . . . 17 ASN HD22 . 26874 1 103 . 1 1 18 18 SER H H 1 8.613 0.002 . 1 . . . . 18 SER H . 26874 1 104 . 1 1 18 18 SER HA H 1 4.449 0.001 . 1 . . . . 18 SER HA . 26874 1 105 . 1 1 18 18 SER HB2 H 1 3.827 0.004 . . . . . . 18 SER HB2 . 26874 1 106 . 1 1 18 18 SER HB3 H 1 3.827 0.004 . . . . . . 18 SER HB3 . 26874 1 107 . 1 1 19 19 PRO HA H 1 4.743 0.001 . 1 . . . . 19 PRO HA . 26874 1 108 . 1 1 19 19 PRO HB2 H 1 2.290 0.008 . . . . . . 19 PRO HB2 . 26874 1 109 . 1 1 19 19 PRO HB3 H 1 2.178 0.002 . . . . . . 19 PRO HB3 . 26874 1 110 . 1 1 19 19 PRO HG2 H 1 1.951 0.004 . . . . . . 19 PRO HG2 . 26874 1 111 . 1 1 19 19 PRO HG3 H 1 1.544 0.003 . . . . . . 19 PRO HG3 . 26874 1 112 . 1 1 19 19 PRO HD2 H 1 3.456 0.012 . . . . . . 19 PRO HD2 . 26874 1 113 . 1 1 19 19 PRO HD3 H 1 3.456 0.012 . . . . . . 19 PRO HD3 . 26874 1 114 . 1 1 20 20 GLY H H 1 8.257 0.000 . 1 . . . . 20 GLY H . 26874 1 115 . 1 1 20 20 GLY HA2 H 1 4.190 0.007 . . . . . . 20 GLY HA2 . 26874 1 116 . 1 1 20 20 GLY HA3 H 1 3.495 0.004 . . . . . . 20 GLY HA3 . 26874 1 117 . 1 1 21 21 CYS H H 1 8.604 0.002 . 1 . . . . 21 CYS H . 26874 1 118 . 1 1 21 21 CYS HA H 1 4.529 0.003 . 1 . . . . 21 CYS HA . 26874 1 119 . 1 1 21 21 CYS HB2 H 1 3.067 0.002 . . . . . . 21 CYS HB2 . 26874 1 120 . 1 1 21 21 CYS HB3 H 1 2.957 0.005 . . . . . . 21 CYS HB3 . 26874 1 121 . 1 1 22 22 ILE H H 1 8.740 0.001 . 1 . . . . 22 ILE H . 26874 1 122 . 1 1 22 22 ILE HA H 1 4.142 0.004 . 1 . . . . 22 ILE HA . 26874 1 123 . 1 1 22 22 ILE HB H 1 1.980 0.003 . 1 . . . . 22 ILE HB . 26874 1 124 . 1 1 22 22 ILE HG12 H 1 1.366 0.002 . . . . . . 22 ILE HG12 . 26874 1 125 . 1 1 22 22 ILE HG13 H 1 1.174 0.002 . . . . . . 22 ILE HG13 . 26874 1 126 . 1 1 22 22 ILE HG21 H 1 0.710 0.002 . 1 . . . . 22 ILE MG . 26874 1 127 . 1 1 22 22 ILE HG22 H 1 0.710 0.002 . 1 . . . . 22 ILE MG . 26874 1 128 . 1 1 22 22 ILE HG23 H 1 0.710 0.002 . 1 . . . . 22 ILE MG . 26874 1 129 . 1 1 22 22 ILE HD11 H 1 0.628 0.002 . 1 . . . . 22 ILE MD . 26874 1 130 . 1 1 22 22 ILE HD12 H 1 0.628 0.002 . 1 . . . . 22 ILE MD . 26874 1 131 . 1 1 22 22 ILE HD13 H 1 0.628 0.002 . 1 . . . . 22 ILE MD . 26874 1 132 . 1 1 23 23 PHE H H 1 9.009 0.001 . 1 . . . . 23 PHE H . 26874 1 133 . 1 1 23 23 PHE HA H 1 4.179 0.004 . 1 . . . . 23 PHE HA . 26874 1 134 . 1 1 23 23 PHE HB2 H 1 3.452 0.010 . . . . . . 23 PHE HB2 . 26874 1 135 . 1 1 23 23 PHE HB3 H 1 3.057 0.003 . . . . . . 23 PHE HB3 . 26874 1 136 . 1 1 23 23 PHE HD1 H 1 7.351 0.002 . . . . . . 23 PHE HD1 . 26874 1 137 . 1 1 23 23 PHE HD2 H 1 7.257 0.000 . . . . . . 23 PHE HD2 . 26874 1 138 . 1 1 24 24 GLY H H 1 7.129 0.000 . 1 . . . . 24 GLY H . 26874 1 139 . 1 1 24 24 GLY HA2 H 1 4.257 0.003 . . . . . . 24 GLY HA2 . 26874 1 140 . 1 1 24 24 GLY HA3 H 1 3.727 0.002 . . . . . . 24 GLY HA3 . 26874 1 141 . 1 1 25 25 ILE H H 1 7.574 0.001 . 1 . . . . 25 ILE H . 26874 1 142 . 1 1 25 25 ILE HA H 1 4.901 0.002 . 1 . . . . 25 ILE HA . 26874 1 143 . 1 1 25 25 ILE HB H 1 1.748 0.001 . 1 . . . . 25 ILE HB . 26874 1 144 . 1 1 25 25 ILE HG12 H 1 1.433 0.001 . . . . . . 25 ILE HG12 . 26874 1 145 . 1 1 25 25 ILE HG13 H 1 1.433 0.001 . . . . . . 25 ILE HG13 . 26874 1 146 . 1 1 25 25 ILE HG21 H 1 1.194 0.003 . 1 . . . . 25 ILE MG . 26874 1 147 . 1 1 25 25 ILE HG22 H 1 1.194 0.003 . 1 . . . . 25 ILE MG . 26874 1 148 . 1 1 25 25 ILE HG23 H 1 1.194 0.003 . 1 . . . . 25 ILE MG . 26874 1 149 . 1 1 25 25 ILE HD11 H 1 0.826 0.003 . 1 . . . . 25 ILE MD . 26874 1 150 . 1 1 25 25 ILE HD12 H 1 0.826 0.003 . 1 . . . . 25 ILE MD . 26874 1 151 . 1 1 25 25 ILE HD13 H 1 0.826 0.003 . 1 . . . . 25 ILE MD . 26874 1 152 . 1 1 26 26 CYS H H 1 9.085 0.001 . 1 . . . . 26 CYS H . 26874 1 153 . 1 1 26 26 CYS HA H 1 4.823 0.002 . 1 . . . . 26 CYS HA . 26874 1 154 . 1 1 26 26 CYS HB2 H 1 3.424 0.005 . . . . . . 26 CYS HB2 . 26874 1 155 . 1 1 26 26 CYS HB3 H 1 2.839 0.003 . . . . . . 26 CYS HB3 . 26874 1 156 . 1 1 27 27 ALA H H 1 8.822 0.001 . 1 . . . . 27 ALA H . 26874 1 157 . 1 1 27 27 ALA HA H 1 4.313 0.002 . 1 . . . . 27 ALA HA . 26874 1 158 . 1 1 27 27 ALA HB1 H 1 1.487 0.002 . 1 . . . . 27 ALA MB . 26874 1 159 . 1 1 27 27 ALA HB2 H 1 1.487 0.002 . 1 . . . . 27 ALA MB . 26874 1 160 . 1 1 27 27 ALA HB3 H 1 1.487 0.002 . 1 . . . . 27 ALA MB . 26874 1 stop_ save_