################################### # 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 30566 _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' . . . 30566 1 2 '2D 1H-1H NOESY' . . . 30566 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 2 2 ASP H H 1 6.877 0.001 . . . . . . A 2 ASP H . 30566 1 2 . 1 . 1 2 2 ASP HA H 1 4.409 0.002 . . . . . . A 2 ASP HA . 30566 1 3 . 1 . 1 2 2 ASP HB2 H 1 2.541 0.000 . . . . . . A 2 ASP HB2 . 30566 1 4 . 1 . 1 2 2 ASP HB3 H 1 2.356 0.000 . . . . . . A 2 ASP HB3 . 30566 1 5 . 1 . 1 3 3 MET H H 1 7.957 0.003 . . . . . . A 3 MET H . 30566 1 6 . 1 . 1 3 3 MET HA H 1 4.266 0.000 . . . . . . A 3 MET HA . 30566 1 7 . 1 . 1 3 3 MET HB2 H 1 1.846 0.000 . . . . . . A 3 MET HB2 . 30566 1 8 . 1 . 1 3 3 MET HB3 H 1 1.846 0.000 . . . . . . A 3 MET HB3 . 30566 1 9 . 1 . 1 3 3 MET HG2 H 1 2.397 0.000 . . . . . . A 3 MET HG2 . 30566 1 10 . 1 . 1 3 3 MET HG3 H 1 2.397 0.000 . . . . . . A 3 MET HG3 . 30566 1 11 . 1 . 1 4 4 GLU H H 1 8.479 0.001 . . . . . . A 4 GLU H . 30566 1 12 . 1 . 1 4 4 GLU HA H 1 4.170 0.000 . . . . . . A 4 GLU HA . 30566 1 13 . 1 . 1 4 4 GLU HB2 H 1 1.973 0.000 . . . . . . A 4 GLU HB2 . 30566 1 14 . 1 . 1 4 4 GLU HB3 H 1 2.076 0.000 . . . . . . A 4 GLU HB3 . 30566 1 15 . 1 . 1 4 4 GLU HG2 H 1 2.328 0.000 . . . . . . A 4 GLU HG2 . 30566 1 16 . 1 . 1 4 4 GLU HG3 H 1 2.328 0.000 . . . . . . A 4 GLU HG3 . 30566 1 17 . 1 . 1 5 5 VAL H H 1 7.595 0.002 . . . . . . A 5 VAL H . 30566 1 18 . 1 . 1 5 5 VAL HA H 1 4.101 0.000 . . . . . . A 5 VAL HA . 30566 1 19 . 1 . 1 5 5 VAL HB H 1 1.939 0.000 . . . . . . A 5 VAL HB . 30566 1 20 . 1 . 1 5 5 VAL HG11 H 1 0.896 0.000 . . . . . . A 5 VAL HG11 . 30566 1 21 . 1 . 1 5 5 VAL HG12 H 1 0.896 0.000 . . . . . . A 5 VAL HG12 . 30566 1 22 . 1 . 1 5 5 VAL HG13 H 1 0.896 0.000 . . . . . . A 5 VAL HG13 . 30566 1 23 . 1 . 1 5 5 VAL HG21 H 1 0.858 0.000 . . . . . . A 5 VAL HG21 . 30566 1 24 . 1 . 1 5 5 VAL HG22 H 1 0.858 0.000 . . . . . . A 5 VAL HG22 . 30566 1 25 . 1 . 1 5 5 VAL HG23 H 1 0.858 0.000 . . . . . . A 5 VAL HG23 . 30566 1 26 . 1 . 1 6 6 SER H H 1 8.443 0.020 . . . . . . A 6 SER H . 30566 1 27 . 1 . 1 6 6 SER HA H 1 4.548 0.000 . . . . . . A 6 SER HA . 30566 1 28 . 1 . 1 6 6 SER HB2 H 1 3.727 0.000 . . . . . . A 6 SER HB2 . 30566 1 29 . 1 . 1 6 6 SER HB3 H 1 3.812 0.000 . . . . . . A 6 SER HB3 . 30566 1 30 . 1 . 1 7 7 CYS H H 1 8.743 0.000 . . . . . . A 7 CYS H . 30566 1 31 . 1 . 1 7 7 CYS HA H 1 5.195 0.002 . . . . . . A 7 CYS HA . 30566 1 32 . 1 . 1 7 7 CYS HB2 H 1 2.595 0.000 . . . . . . A 7 CYS HB2 . 30566 1 33 . 1 . 1 7 7 CYS HB3 H 1 2.838 0.000 . . . . . . A 7 CYS HB3 . 30566 1 34 . 1 . 1 8 8 PRO HA H 1 4.566 0.001 . . . . . . A 8 PRO HA . 30566 1 35 . 1 . 1 8 8 PRO HB2 H 1 2.375 0.000 . . . . . . A 8 PRO HB2 . 30566 1 36 . 1 . 1 8 8 PRO HB3 H 1 1.980 0.003 . . . . . . A 8 PRO HB3 . 30566 1 37 . 1 . 1 8 8 PRO HG2 H 1 1.876 0.000 . . . . . . A 8 PRO HG2 . 30566 1 38 . 1 . 1 8 8 PRO HG3 H 1 1.769 0.004 . . . . . . A 8 PRO HG3 . 30566 1 39 . 1 . 1 8 8 PRO HD2 H 1 3.218 0.001 . . . . . . A 8 PRO HD2 . 30566 1 40 . 1 . 1 8 8 PRO HD3 H 1 3.868 0.000 . . . . . . A 8 PRO HD3 . 30566 1 41 . 1 . 1 9 9 ASP H H 1 8.494 0.000 . . . . . . A 9 ASP H . 30566 1 42 . 1 . 1 9 9 ASP HA H 1 4.454 0.000 . . . . . . A 9 ASP HA . 30566 1 43 . 1 . 1 9 9 ASP HB2 H 1 2.710 0.000 . . . . . . A 9 ASP HB2 . 30566 1 44 . 1 . 1 9 9 ASP HB3 H 1 2.710 0.000 . . . . . . A 9 ASP HB3 . 30566 1 45 . 1 . 1 10 10 GLY H H 1 8.825 0.000 . . . . . . A 10 GLY H . 30566 1 46 . 1 . 1 10 10 GLY HA2 H 1 4.171 0.000 . . . . . . A 10 GLY HA2 . 30566 1 47 . 1 . 1 10 10 GLY HA3 H 1 3.520 0.000 . . . . . . A 10 GLY HA3 . 30566 1 48 . 1 . 1 11 11 TYR H H 1 8.210 0.001 . . . . . . A 11 TYR H . 30566 1 49 . 1 . 1 11 11 TYR HA H 1 4.953 0.000 . . . . . . A 11 TYR HA . 30566 1 50 . 1 . 1 11 11 TYR HB2 H 1 2.889 0.004 . . . . . . A 11 TYR HB2 . 30566 1 51 . 1 . 1 11 11 TYR HB3 H 1 2.972 0.005 . . . . . . A 11 TYR HB3 . 30566 1 52 . 1 . 1 11 11 TYR HD1 H 1 6.882 0.002 . . . . . . A 11 TYR HD1 . 30566 1 53 . 1 . 1 11 11 TYR HD2 H 1 6.882 0.002 . . . . . . A 11 TYR HD2 . 30566 1 54 . 1 . 1 11 11 TYR HE1 H 1 6.793 0.003 . . . . . . A 11 TYR HE1 . 30566 1 55 . 1 . 1 11 11 TYR HE2 H 1 6.793 0.003 . . . . . . A 11 TYR HE2 . 30566 1 56 . 1 . 1 12 12 THR H H 1 9.527 0.001 . . . . . . A 12 THR H . 30566 1 57 . 1 . 1 12 12 THR HA H 1 4.693 0.000 . . . . . . A 12 THR HA . 30566 1 58 . 1 . 1 12 12 THR HB H 1 4.045 0.000 . . . . . . A 12 THR HB . 30566 1 59 . 1 . 1 12 12 THR HG21 H 1 1.286 0.000 . . . . . . A 12 THR HG21 . 30566 1 60 . 1 . 1 12 12 THR HG22 H 1 1.286 0.000 . . . . . . A 12 THR HG22 . 30566 1 61 . 1 . 1 12 12 THR HG23 H 1 1.286 0.000 . . . . . . A 12 THR HG23 . 30566 1 62 . 1 . 1 13 13 CYS H H 1 8.904 0.000 . . . . . . A 13 CYS H . 30566 1 63 . 1 . 1 13 13 CYS HA H 1 5.312 0.000 . . . . . . A 13 CYS HA . 30566 1 64 . 1 . 1 13 13 CYS HB2 H 1 3.286 0.000 . . . . . . A 13 CYS HB2 . 30566 1 65 . 1 . 1 13 13 CYS HB3 H 1 3.286 0.000 . . . . . . A 13 CYS HB3 . 30566 1 66 . 1 . 1 14 14 CYS H H 1 9.378 0.001 . . . . . . A 14 CYS H . 30566 1 67 . 1 . 1 14 14 CYS HA H 1 5.179 0.000 . . . . . . A 14 CYS HA . 30566 1 68 . 1 . 1 14 14 CYS HB2 H 1 3.108 0.000 . . . . . . A 14 CYS HB2 . 30566 1 69 . 1 . 1 14 14 CYS HB3 H 1 3.461 0.000 . . . . . . A 14 CYS HB3 . 30566 1 70 . 1 . 1 15 15 ARG H H 1 8.728 0.001 . . . . . . A 15 ARG H . 30566 1 71 . 1 . 1 15 15 ARG HA H 1 3.899 0.001 . . . . . . A 15 ARG HA . 30566 1 72 . 1 . 1 15 15 ARG HB2 H 1 1.343 0.000 . . . . . . A 15 ARG HB2 . 30566 1 73 . 1 . 1 15 15 ARG HB3 H 1 0.950 0.000 . . . . . . A 15 ARG HB3 . 30566 1 74 . 1 . 1 15 15 ARG HG2 H 1 0.685 0.000 . . . . . . A 15 ARG HG2 . 30566 1 75 . 1 . 1 15 15 ARG HG3 H 1 0.685 0.000 . . . . . . A 15 ARG HG3 . 30566 1 76 . 1 . 1 16 16 LEU H H 1 8.828 0.002 . . . . . . A 16 LEU H . 30566 1 77 . 1 . 1 16 16 LEU HA H 1 4.379 0.000 . . . . . . A 16 LEU HA . 30566 1 78 . 1 . 1 16 16 LEU HB2 H 1 1.714 0.000 . . . . . . A 16 LEU HB2 . 30566 1 79 . 1 . 1 16 16 LEU HB3 H 1 1.714 0.000 . . . . . . A 16 LEU HB3 . 30566 1 80 . 1 . 1 16 16 LEU HG H 1 1.577 0.000 . . . . . . A 16 LEU HG . 30566 1 81 . 1 . 1 16 16 LEU HD11 H 1 0.840 0.004 . . . . . . A 16 LEU HD11 . 30566 1 82 . 1 . 1 16 16 LEU HD12 H 1 0.840 0.004 . . . . . . A 16 LEU HD12 . 30566 1 83 . 1 . 1 16 16 LEU HD13 H 1 0.840 0.004 . . . . . . A 16 LEU HD13 . 30566 1 84 . 1 . 1 16 16 LEU HD21 H 1 0.840 0.004 . . . . . . A 16 LEU HD21 . 30566 1 85 . 1 . 1 16 16 LEU HD22 H 1 0.840 0.004 . . . . . . A 16 LEU HD22 . 30566 1 86 . 1 . 1 16 16 LEU HD23 H 1 0.840 0.004 . . . . . . A 16 LEU HD23 . 30566 1 87 . 1 . 1 17 17 GLN H H 1 9.005 0.001 . . . . . . A 17 GLN H . 30566 1 88 . 1 . 1 17 17 GLN HA H 1 3.948 0.000 . . . . . . A 17 GLN HA . 30566 1 89 . 1 . 1 17 17 GLN HB2 H 1 2.091 0.000 . . . . . . A 17 GLN HB2 . 30566 1 90 . 1 . 1 17 17 GLN HB3 H 1 2.091 0.000 . . . . . . A 17 GLN HB3 . 30566 1 91 . 1 . 1 17 17 GLN HG2 H 1 2.454 0.000 . . . . . . A 17 GLN HG2 . 30566 1 92 . 1 . 1 17 17 GLN HG3 H 1 2.454 0.000 . . . . . . A 17 GLN HG3 . 30566 1 93 . 1 . 1 18 18 SER H H 1 7.747 0.003 . . . . . . A 18 SER H . 30566 1 94 . 1 . 1 18 18 SER HA H 1 4.215 0.000 . . . . . . A 18 SER HA . 30566 1 95 . 1 . 1 18 18 SER HB2 H 1 4.050 0.000 . . . . . . A 18 SER HB2 . 30566 1 96 . 1 . 1 18 18 SER HB3 H 1 3.882 0.000 . . . . . . A 18 SER HB3 . 30566 1 97 . 1 . 1 19 19 GLY H H 1 8.056 0.003 . . . . . . A 19 GLY H . 30566 1 98 . 1 . 1 19 19 GLY HA2 H 1 4.403 0.000 . . . . . . A 19 GLY HA2 . 30566 1 99 . 1 . 1 19 19 GLY HA3 H 1 3.342 0.000 . . . . . . A 19 GLY HA3 . 30566 1 100 . 1 . 1 20 20 ALA H H 1 7.319 0.001 . . . . . . A 20 ALA H . 30566 1 101 . 1 . 1 20 20 ALA HA H 1 4.361 0.000 . . . . . . A 20 ALA HA . 30566 1 102 . 1 . 1 20 20 ALA HB1 H 1 1.343 0.000 . . . . . . A 20 ALA HB1 . 30566 1 103 . 1 . 1 20 20 ALA HB2 H 1 1.343 0.000 . . . . . . A 20 ALA HB2 . 30566 1 104 . 1 . 1 20 20 ALA HB3 H 1 1.343 0.000 . . . . . . A 20 ALA HB3 . 30566 1 105 . 1 . 1 21 21 TRP H H 1 8.477 0.001 . . . . . . A 21 TRP H . 30566 1 106 . 1 . 1 21 21 TRP HA H 1 5.009 0.001 . . . . . . A 21 TRP HA . 30566 1 107 . 1 . 1 21 21 TRP HB2 H 1 3.259 0.001 . . . . . . A 21 TRP HB2 . 30566 1 108 . 1 . 1 21 21 TRP HB3 H 1 3.023 0.001 . . . . . . A 21 TRP HB3 . 30566 1 109 . 1 . 1 21 21 TRP HD1 H 1 7.367 0.000 . . . . . . A 21 TRP HD1 . 30566 1 110 . 1 . 1 21 21 TRP HE1 H 1 10.277 0.002 . . . . . . A 21 TRP HE1 . 30566 1 111 . 1 . 1 21 21 TRP HE3 H 1 7.566 0.004 . . . . . . A 21 TRP HE3 . 30566 1 112 . 1 . 1 21 21 TRP HZ2 H 1 7.506 0.002 . . . . . . A 21 TRP HZ2 . 30566 1 113 . 1 . 1 21 21 TRP HZ3 H 1 6.986 0.000 . . . . . . A 21 TRP HZ3 . 30566 1 114 . 1 . 1 21 21 TRP HH2 H 1 7.233 0.000 . . . . . . A 21 TRP HH2 . 30566 1 115 . 1 . 1 22 22 GLY H H 1 9.375 0.001 . . . . . . A 22 GLY H . 30566 1 116 . 1 . 1 22 22 GLY HA2 H 1 3.780 0.000 . . . . . . A 22 GLY HA2 . 30566 1 117 . 1 . 1 22 22 GLY HA3 H 1 4.483 0.000 . . . . . . A 22 GLY HA3 . 30566 1 118 . 1 . 1 23 23 CYS H H 1 8.572 0.000 . . . . . . A 23 CYS H . 30566 1 119 . 1 . 1 23 23 CYS HA H 1 5.482 0.001 . . . . . . A 23 CYS HA . 30566 1 120 . 1 . 1 23 23 CYS HB2 H 1 2.729 0.000 . . . . . . A 23 CYS HB2 . 30566 1 121 . 1 . 1 23 23 CYS HB3 H 1 2.729 0.000 . . . . . . A 23 CYS HB3 . 30566 1 122 . 1 . 1 24 24 CYS H H 1 9.750 0.001 . . . . . . A 24 CYS H . 30566 1 123 . 1 . 1 24 24 CYS HA H 1 4.868 0.000 . . . . . . A 24 CYS HA . 30566 1 124 . 1 . 1 24 24 CYS HB2 H 1 2.995 0.000 . . . . . . A 24 CYS HB2 . 30566 1 125 . 1 . 1 24 24 CYS HB3 H 1 3.121 0.000 . . . . . . A 24 CYS HB3 . 30566 1 stop_ save_