################################### # 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 30713 _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' . . . 30713 1 2 '2D 1H-1H NOESY' . . . 30713 1 3 '2D 1H-1H TOCSY' . . . 30713 1 4 '2D 1H-1H NOESY' . . . 30713 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 ALA HA H 1 4.193 0.004 . 1 . . . . A 1 ALA HA . 30713 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.580 0.006 . 1 . . . . A 1 ALA HB1 . 30713 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.580 0.006 . 1 . . . . A 1 ALA HB2 . 30713 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.580 0.006 . 1 . . . . A 1 ALA HB3 . 30713 1 5 . 1 . 1 2 2 GLY H H 1 8.594 0.009 . 1 . . . . A 2 GLY H . 30713 1 6 . 1 . 1 2 2 GLY HA2 H 1 4.085 0.000 . 2 . . . . A 2 GLY HA2 . 30713 1 7 . 1 . 1 2 2 GLY HA3 H 1 4.063 0.014 . 2 . . . . A 2 GLY HA3 . 30713 1 8 . 1 . 1 3 3 GLY H H 1 8.332 0.001 . 1 . . . . A 3 GLY H . 30713 1 9 . 1 . 1 3 3 GLY HA2 H 1 4.098 0.001 . 2 . . . . A 3 GLY HA2 . 30713 1 10 . 1 . 1 3 3 GLY HA3 H 1 4.098 0.001 . 2 . . . . A 3 GLY HA3 . 30713 1 11 . 1 . 1 4 4 DBU H H 1 9.247 0.007 . 1 . . . . A 4 DBU H . 30713 1 12 . 1 . 1 4 4 DBU HB H 1 6.589 0.010 . 1 . . . . A 4 DBU HB . 30713 1 13 . 1 . 1 4 4 DBU HG1 H 1 1.768 0.006 . 1 . . . . A 4 DBU HG1 . 30713 1 14 . 1 . 1 4 4 DBU HG2 H 1 1.768 0.006 . 1 . . . . A 4 DBU HG2 . 30713 1 15 . 1 . 1 4 4 DBU HG3 H 1 1.768 0.006 . 1 . . . . A 4 DBU HG3 . 30713 1 16 . 1 . 1 5 5 ILE H H 1 7.663 0.003 . 1 . . . . A 5 ILE H . 30713 1 17 . 1 . 1 5 5 ILE HA H 1 4.520 0.010 . 1 . . . . A 5 ILE HA . 30713 1 18 . 1 . 1 5 5 ILE HB H 1 1.936 0.012 . 1 . . . . A 5 ILE HB . 30713 1 19 . 1 . 1 5 5 ILE HG12 H 1 1.196 0.013 . 2 . . . . A 5 ILE HG12 . 30713 1 20 . 1 . 1 5 5 ILE HG13 H 1 1.552 0.009 . 2 . . . . A 5 ILE HG13 . 30713 1 21 . 1 . 1 5 5 ILE HG21 H 1 0.973 0.012 . 1 . . . . A 5 ILE HG21 . 30713 1 22 . 1 . 1 5 5 ILE HG22 H 1 0.973 0.012 . 1 . . . . A 5 ILE HG22 . 30713 1 23 . 1 . 1 5 5 ILE HG23 H 1 0.973 0.012 . 1 . . . . A 5 ILE HG23 . 30713 1 24 . 1 . 1 5 5 ILE HD11 H 1 0.890 0.015 . 1 . . . . A 5 ILE HD11 . 30713 1 25 . 1 . 1 5 5 ILE HD12 H 1 0.890 0.015 . 1 . . . . A 5 ILE HD12 . 30713 1 26 . 1 . 1 5 5 ILE HD13 H 1 0.890 0.015 . 1 . . . . A 5 ILE HD13 . 30713 1 27 . 1 . 1 6 6 PRO HA H 1 4.443 0.016 . 1 . . . . A 6 PRO HA . 30713 1 28 . 1 . 1 6 6 PRO HB2 H 1 2.006 0.009 . 2 . . . . A 6 PRO HB2 . 30713 1 29 . 1 . 1 6 6 PRO HB3 H 1 2.383 0.009 . 2 . . . . A 6 PRO HB3 . 30713 1 30 . 1 . 1 6 6 PRO HG2 H 1 2.043 0.016 . 2 . . . . A 6 PRO HG2 . 30713 1 31 . 1 . 1 6 6 PRO HG3 H 1 2.132 0.013 . 2 . . . . A 6 PRO HG3 . 30713 1 32 . 1 . 1 6 6 PRO HD2 H 1 3.756 0.020 . 2 . . . . A 6 PRO HD2 . 30713 1 33 . 1 . 1 6 6 PRO HD3 H 1 3.978 0.010 . 2 . . . . A 6 PRO HD3 . 30713 1 34 . 1 . 1 7 7 DAL H H 1 8.508 0.002 . 1 . . . . A 7 DAL H . 30713 1 35 . 1 . 1 7 7 DAL HA H 1 4.342 0.001 . 1 . . . . A 7 DAL HA . 30713 1 36 . 1 . 1 7 7 DAL HB1 H 1 3.129 0.005 . 2 . . . . A 7 DAL HB1 . 30713 1 37 . 1 . 1 7 7 DAL HB2 H 1 3.073 0.016 . 2 . . . . A 7 DAL HB2 . 30713 1 38 . 1 . 1 8 8 LEU H H 1 7.727 0.003 . 1 . . . . A 8 LEU H . 30713 1 39 . 1 . 1 8 8 LEU HA H 1 4.328 0.011 . 1 . . . . A 8 LEU HA . 30713 1 40 . 1 . 1 8 8 LEU HB2 H 1 1.697 0.013 . 2 . . . . A 8 LEU HB2 . 30713 1 41 . 1 . 1 8 8 LEU HB3 H 1 1.697 0.013 . 2 . . . . A 8 LEU HB3 . 30713 1 42 . 1 . 1 8 8 LEU HG H 1 1.656 0.007 . 1 . . . . A 8 LEU HG . 30713 1 43 . 1 . 1 8 8 LEU HD11 H 1 0.919 0.001 . 1 . . . . A 8 LEU HD11 . 30713 1 44 . 1 . 1 8 8 LEU HD12 H 1 0.919 0.001 . 1 . . . . A 8 LEU HD12 . 30713 1 45 . 1 . 1 8 8 LEU HD13 H 1 0.919 0.001 . 1 . . . . A 8 LEU HD13 . 30713 1 46 . 1 . 1 8 8 LEU HD21 H 1 0.886 0.002 . 1 . . . . A 8 LEU HD21 . 30713 1 47 . 1 . 1 8 8 LEU HD22 H 1 0.886 0.002 . 1 . . . . A 8 LEU HD22 . 30713 1 48 . 1 . 1 8 8 LEU HD23 H 1 0.886 0.002 . 1 . . . . A 8 LEU HD23 . 30713 1 49 . 1 . 1 9 9 MET H H 1 8.166 0.002 . 1 . . . . A 9 MET H . 30713 1 50 . 1 . 1 9 9 MET HA H 1 4.552 0.006 . 1 . . . . A 9 MET HA . 30713 1 51 . 1 . 1 9 9 MET HB2 H 1 2.058 0.014 . 2 . . . . A 9 MET HB2 . 30713 1 52 . 1 . 1 9 9 MET HB3 H 1 2.225 0.029 . 2 . . . . A 9 MET HB3 . 30713 1 53 . 1 . 1 9 9 MET HG2 H 1 2.570 0.006 . 2 . . . . A 9 MET HG2 . 30713 1 54 . 1 . 1 9 9 MET HG3 H 1 2.596 0.006 . 2 . . . . A 9 MET HG3 . 30713 1 55 . 1 . 1 10 10 DBB H H 1 7.762 0.006 . 1 . . . . A 10 DBB H . 30713 1 56 . 1 . 1 10 10 DBB HA H 1 4.732 0.007 . 1 . . . . A 10 DBB HA . 30713 1 57 . 1 . 1 10 10 DBB HB2 H 1 3.550 0.008 . 1 . . . . A 10 DBB HB2 . 30713 1 58 . 1 . 1 10 10 DBB HG1 H 1 1.272 0.001 . 1 . . . . A 10 DBB HG1 . 30713 1 59 . 1 . 1 10 10 DBB HG2 H 1 1.272 0.001 . 1 . . . . A 10 DBB HG2 . 30713 1 60 . 1 . 1 10 10 DBB HG3 H 1 1.272 0.001 . 1 . . . . A 10 DBB HG3 . 30713 1 61 . 1 . 1 11 11 GLY H H 1 8.369 0.002 . 1 . . . . A 11 GLY H . 30713 1 62 . 1 . 1 11 11 GLY HA2 H 1 3.790 0.014 . 2 . . . . A 11 GLY HA2 . 30713 1 63 . 1 . 1 11 11 GLY HA3 H 1 4.157 0.015 . 2 . . . . A 11 GLY HA3 . 30713 1 64 . 1 . 1 12 12 CYS H H 1 7.840 0.002 . 1 . . . . A 12 CYS H . 30713 1 65 . 1 . 1 12 12 CYS HA H 1 4.472 0.012 . 1 . . . . A 12 CYS HA . 30713 1 66 . 1 . 1 12 12 CYS HB2 H 1 2.700 0.013 . 2 . . . . A 12 CYS HB2 . 30713 1 67 . 1 . 1 12 12 CYS HB3 H 1 2.782 0.007 . 2 . . . . A 12 CYS HB3 . 30713 1 68 . 1 . 1 13 13 GLY H H 1 8.444 0.005 . 1 . . . . A 13 GLY H . 30713 1 69 . 1 . 1 13 13 GLY HA2 H 1 3.817 0.008 . 2 . . . . A 13 GLY HA2 . 30713 1 70 . 1 . 1 13 13 GLY HA3 H 1 3.897 0.018 . 2 . . . . A 13 GLY HA3 . 30713 1 71 . 1 . 1 14 14 TRP H H 1 7.754 0.003 . 1 . . . . A 14 TRP H . 30713 1 72 . 1 . 1 14 14 TRP HA H 1 4.730 0.037 . 1 . . . . A 14 TRP HA . 30713 1 73 . 1 . 1 14 14 TRP HB2 H 1 3.332 0.017 . 2 . . . . A 14 TRP HB2 . 30713 1 74 . 1 . 1 14 14 TRP HB3 H 1 3.401 0.011 . 2 . . . . A 14 TRP HB3 . 30713 1 75 . 1 . 1 14 14 TRP HD1 H 1 7.244 0.006 . 1 . . . . A 14 TRP HD1 . 30713 1 76 . 1 . 1 14 14 TRP HE1 H 1 9.757 0.938 . 1 . . . . A 14 TRP HE1 . 30713 1 77 . 1 . 1 14 14 TRP HE3 H 1 7.605 0.047 . 1 . . . . A 14 TRP HE3 . 30713 1 78 . 1 . 1 14 14 TRP HZ2 H 1 7.636 0.602 . 1 . . . . A 14 TRP HZ2 . 30713 1 79 . 1 . 1 14 14 TRP HZ3 H 1 7.155 0.015 . 1 . . . . A 14 TRP HZ3 . 30713 1 80 . 1 . 1 14 14 TRP HH2 H 1 7.217 0.016 . 1 . . . . A 14 TRP HH2 . 30713 1 81 . 1 . 1 15 15 LEU H H 1 7.859 0.011 . 1 . . . . A 15 LEU H . 30713 1 82 . 1 . 1 15 15 LEU HA H 1 4.358 0.010 . 1 . . . . A 15 LEU HA . 30713 1 83 . 1 . 1 15 15 LEU HB2 H 1 1.527 0.014 . 2 . . . . A 15 LEU HB2 . 30713 1 84 . 1 . 1 15 15 LEU HB3 H 1 1.632 0.012 . 2 . . . . A 15 LEU HB3 . 30713 1 85 . 1 . 1 15 15 LEU HG H 1 1.261 0.021 . 1 . . . . A 15 LEU HG . 30713 1 86 . 1 . 1 15 15 LEU HD11 H 1 0.872 0.022 . 1 . . . . A 15 LEU HD11 . 30713 1 87 . 1 . 1 15 15 LEU HD12 H 1 0.872 0.022 . 1 . . . . A 15 LEU HD12 . 30713 1 88 . 1 . 1 15 15 LEU HD13 H 1 0.872 0.022 . 1 . . . . A 15 LEU HD13 . 30713 1 89 . 1 . 1 15 15 LEU HD21 H 1 0.786 0.018 . 1 . . . . A 15 LEU HD21 . 30713 1 90 . 1 . 1 15 15 LEU HD22 H 1 0.786 0.018 . 1 . . . . A 15 LEU HD22 . 30713 1 91 . 1 . 1 15 15 LEU HD23 H 1 0.786 0.018 . 1 . . . . A 15 LEU HD23 . 30713 1 92 . 1 . 1 16 16 DBU H H 1 8.885 0.000 . 1 . . . . A 16 DBU H . 30713 1 93 . 1 . 1 16 16 DBU HB H 1 6.657 0.015 . 1 . . . . A 16 DBU HB . 30713 1 94 . 1 . 1 17 17 GLY H H 1 7.946 0.003 . 1 . . . . A 17 GLY H . 30713 1 95 . 1 . 1 17 17 GLY HA2 H 1 3.832 0.017 . 2 . . . . A 17 GLY HA2 . 30713 1 96 . 1 . 1 17 17 GLY HA3 H 1 3.968 0.003 . 2 . . . . A 17 GLY HA3 . 30713 1 97 . 1 . 1 18 18 LEU H H 1 7.795 0.002 . 1 . . . . A 18 LEU H . 30713 1 98 . 1 . 1 18 18 LEU HA H 1 4.344 0.009 . 1 . . . . A 18 LEU HA . 30713 1 99 . 1 . 1 18 18 LEU HB2 H 1 1.609 0.008 . 2 . . . . A 18 LEU HB2 . 30713 1 100 . 1 . 1 18 18 LEU HB3 H 1 1.714 0.004 . 2 . . . . A 18 LEU HB3 . 30713 1 101 . 1 . 1 18 18 LEU HD11 H 1 0.909 0.005 . 1 . . . . A 18 LEU HD11 . 30713 1 102 . 1 . 1 18 18 LEU HD12 H 1 0.909 0.005 . 1 . . . . A 18 LEU HD12 . 30713 1 103 . 1 . 1 18 18 LEU HD13 H 1 0.909 0.005 . 1 . . . . A 18 LEU HD13 . 30713 1 104 . 1 . 1 18 18 LEU HD21 H 1 0.868 0.006 . 1 . . . . A 18 LEU HD21 . 30713 1 105 . 1 . 1 18 18 LEU HD22 H 1 0.868 0.006 . 1 . . . . A 18 LEU HD22 . 30713 1 106 . 1 . 1 18 18 LEU HD23 H 1 0.868 0.006 . 1 . . . . A 18 LEU HD23 . 30713 1 107 . 1 . 1 19 19 CYS H H 1 8.034 0.003 . 1 . . . . A 19 CYS H . 30713 1 108 . 1 . 1 19 19 CYS HA H 1 4.579 0.006 . 1 . . . . A 19 CYS HA . 30713 1 109 . 1 . 1 19 19 CYS HB2 H 1 2.752 0.014 . 2 . . . . A 19 CYS HB2 . 30713 1 110 . 1 . 1 19 19 CYS HB3 H 1 3.066 0.006 . 2 . . . . A 19 CYS HB3 . 30713 1 111 . 1 . 1 20 20 VAL H H 1 7.846 0.002 . 1 . . . . A 20 VAL H . 30713 1 112 . 1 . 1 20 20 VAL HA H 1 4.153 0.008 . 1 . . . . A 20 VAL HA . 30713 1 113 . 1 . 1 20 20 VAL HB H 1 2.089 0.012 . 1 . . . . A 20 VAL HB . 30713 1 114 . 1 . 1 20 20 VAL HG11 H 1 0.941 0.013 . 1 . . . . A 20 VAL HG11 . 30713 1 115 . 1 . 1 20 20 VAL HG12 H 1 0.941 0.013 . 1 . . . . A 20 VAL HG12 . 30713 1 116 . 1 . 1 20 20 VAL HG13 H 1 0.941 0.013 . 1 . . . . A 20 VAL HG13 . 30713 1 117 . 1 . 1 20 20 VAL HG21 H 1 0.906 0.012 . 1 . . . . A 20 VAL HG21 . 30713 1 118 . 1 . 1 20 20 VAL HG22 H 1 0.906 0.012 . 1 . . . . A 20 VAL HG22 . 30713 1 119 . 1 . 1 20 20 VAL HG23 H 1 0.906 0.012 . 1 . . . . A 20 VAL HG23 . 30713 1 120 . 1 . 1 21 21 ARG H H 1 8.204 0.002 . 1 . . . . A 21 ARG H . 30713 1 121 . 1 . 1 21 21 ARG HA H 1 4.375 0.009 . 1 . . . . A 21 ARG HA . 30713 1 122 . 1 . 1 21 21 ARG HB2 H 1 1.784 0.015 . 2 . . . . A 21 ARG HB2 . 30713 1 123 . 1 . 1 21 21 ARG HB3 H 1 1.928 0.011 . 2 . . . . A 21 ARG HB3 . 30713 1 124 . 1 . 1 21 21 ARG HG2 H 1 1.648 0.012 . 2 . . . . A 21 ARG HG2 . 30713 1 125 . 1 . 1 21 21 ARG HG3 H 1 1.648 0.012 . 2 . . . . A 21 ARG HG3 . 30713 1 126 . 1 . 1 21 21 ARG HD2 H 1 3.205 0.009 . 2 . . . . A 21 ARG HD2 . 30713 1 127 . 1 . 1 21 21 ARG HD3 H 1 3.205 0.009 . 2 . . . . A 21 ARG HD3 . 30713 1 128 . 1 . 1 21 21 ARG HH11 H 1 7.150 0.000 . 2 . . . . A 21 ARG HH11 . 30713 1 129 . 1 . 1 21 21 ARG HH12 H 1 7.150 0.000 . 2 . . . . A 21 ARG HH12 . 30713 1 130 . 1 . 1 21 21 ARG HH21 H 1 6.627 0.008 . 2 . . . . A 21 ARG HH21 . 30713 1 131 . 1 . 1 21 21 ARG HH22 H 1 6.627 0.008 . 2 . . . . A 21 ARG HH22 . 30713 1 stop_ save_