################################### # 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 7367 _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 NOESY' . . . 7367 1 2 '2D TOCSY' . . . 7367 1 3 DQF-COSY . . . 7367 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 ARG H H 1 7.751 0.000 . . . . . . 1 ARG HN . 7367 1 2 . 1 1 1 1 ARG HA H 1 4.604 0.003 . . . . . . 1 ARG HA . 7367 1 3 . 1 1 1 1 ARG HB2 H 1 1.809 0.003 . . . . . . 1 ARG QB . 7367 1 4 . 1 1 1 1 ARG HB3 H 1 1.809 0.003 . . . . . . 1 ARG QB . 7367 1 5 . 1 1 1 1 ARG HD2 H 1 3.204 0.000 . . . . . . 1 ARG QD . 7367 1 6 . 1 1 1 1 ARG HD3 H 1 3.204 0.000 . . . . . . 1 ARG QD . 7367 1 7 . 1 1 1 1 ARG HE H 1 7.272 0.000 . . . . . . 1 ARG HE . 7367 1 8 . 1 1 1 1 ARG HG2 H 1 1.603 0.008 . . . . . . 1 ARG QG . 7367 1 9 . 1 1 1 1 ARG HG3 H 1 1.603 0.008 . . . . . . 1 ARG QG . 7367 1 10 . 1 1 2 2 VAL H H 1 8.461 0.000 . . . . . . 2 VAL HN . 7367 1 11 . 1 1 2 2 VAL HA H 1 4.733 0.006 . . . . . . 2 VAL HA . 7367 1 12 . 1 1 2 2 VAL HB H 1 1.867 0.004 . . . . . . 2 VAL HB . 7367 1 13 . 1 1 2 2 VAL HG11 H 1 0.784 0.002 . . . . . . 2 VAL QG1 . 7367 1 14 . 1 1 2 2 VAL HG12 H 1 0.784 0.002 . . . . . . 2 VAL QG1 . 7367 1 15 . 1 1 2 2 VAL HG13 H 1 0.784 0.002 . . . . . . 2 VAL QG1 . 7367 1 16 . 1 1 2 2 VAL HG21 H 1 0.844 0.004 . . . . . . 2 VAL QG2 . 7367 1 17 . 1 1 2 2 VAL HG22 H 1 0.844 0.004 . . . . . . 2 VAL QG2 . 7367 1 18 . 1 1 2 2 VAL HG23 H 1 0.844 0.004 . . . . . . 2 VAL QG2 . 7367 1 19 . 1 1 3 3 ARG H H 1 8.971 0.000 . . . . . . 3 ARG HN . 7367 1 20 . 1 1 3 3 ARG HA H 1 4.737 0.000 . . . . . . 3 ARG HA . 7367 1 21 . 1 1 3 3 ARG HB2 H 1 1.624 0.000 . . . . . . 3 ARG HB2 . 7367 1 22 . 1 1 3 3 ARG HB3 H 1 1.846 0.000 . . . . . . 3 ARG HB3 . 7367 1 23 . 1 1 3 3 ARG HG2 H 1 1.524 0.000 . . . . . . 3 ARG HG2 . 7367 1 24 . 1 1 3 3 ARG HG3 H 1 1.555 0.001 . . . . . . 3 ARG HG3 . 7367 1 25 . 1 1 4 4 THR H H 1 8.585 0.000 . . . . . . 4 THR HN . 7367 1 26 . 1 1 4 4 THR HA H 1 5.092 0.001 . . . . . . 4 THR HA . 7367 1 27 . 1 1 4 4 THR HB H 1 3.928 0.004 . . . . . . 4 THR HB . 7367 1 28 . 1 1 4 4 THR HG21 H 1 1.002 0.002 . . . . . . 4 THR QG2 . 7367 1 29 . 1 1 4 4 THR HG22 H 1 1.002 0.002 . . . . . . 4 THR QG2 . 7367 1 30 . 1 1 4 4 THR HG23 H 1 1.002 0.002 . . . . . . 4 THR QG2 . 7367 1 31 . 1 1 5 5 ARG H H 1 8.976 0.002 . . . . . . 5 ARG HN . 7367 1 32 . 1 1 5 5 ARG HA H 1 4.549 0.000 . . . . . . 5 ARG HA . 7367 1 33 . 1 1 5 5 ARG HB2 H 1 1.623 0.002 . . . . . . 5 ARG HB2 . 7367 1 34 . 1 1 5 5 ARG HB3 H 1 1.733 0.006 . . . . . . 5 ARG HB3 . 7367 1 35 . 1 1 5 5 ARG HG2 H 1 1.439 0.002 . . . . . . 5 ARG HG2 . 7367 1 36 . 1 1 5 5 ARG HG3 H 1 1.622 0.000 . . . . . . 5 ARG HG3 . 7367 1 37 . 1 1 6 6 LYS H H 1 9.590 0.004 . . . . . . 6 LYS HN . 7367 1 38 . 1 1 6 6 LYS HA H 1 3.900 0.003 . . . . . . 6 LYS HA . 7367 1 39 . 1 1 6 6 LYS HB2 H 1 1.804 0.001 . . . . . . 6 LYS HB2 . 7367 1 40 . 1 1 6 6 LYS HB3 H 1 2.012 0.001 . . . . . . 6 LYS HB3 . 7367 1 41 . 1 1 6 6 LYS HD2 H 1 1.691 0.000 . . . . . . 6 LYS QD . 7367 1 42 . 1 1 6 6 LYS HD3 H 1 1.691 0.000 . . . . . . 6 LYS QD . 7367 1 43 . 1 1 6 6 LYS HE2 H 1 2.993 0.000 . . . . . . 6 LYS QE . 7367 1 44 . 1 1 6 6 LYS HE3 H 1 2.993 0.000 . . . . . . 6 LYS QE . 7367 1 45 . 1 1 6 6 LYS HG2 H 1 1.412 0.006 . . . . . . 6 LYS QG . 7367 1 46 . 1 1 6 6 LYS HG3 H 1 1.412 0.006 . . . . . . 6 LYS QG . 7367 1 47 . 1 1 7 7 GLY H H 1 8.477 0.003 . . . . . . 7 GLY HN . 7367 1 48 . 1 1 7 7 GLY HA2 H 1 3.564 0.001 . . . . . . 7 GLY HA1 . 7367 1 49 . 1 1 7 7 GLY HA3 H 1 4.125 0.000 . . . . . . 7 GLY HA2 . 7367 1 50 . 1 1 8 8 ARG H H 1 7.840 0.000 . . . . . . 8 ARG HN . 7367 1 51 . 1 1 8 8 ARG HA H 1 4.617 0.000 . . . . . . 8 ARG HA . 7367 1 52 . 1 1 8 8 ARG HB2 H 1 1.785 0.004 . . . . . . 8 ARG HB2 . 7367 1 53 . 1 1 8 8 ARG HB3 H 1 1.845 0.005 . . . . . . 8 ARG HB3 . 7367 1 54 . 1 1 8 8 ARG HG2 H 1 1.588 0.000 . . . . . . 8 ARG HG2 . 7367 1 55 . 1 1 8 8 ARG HG3 H 1 1.639 0.000 . . . . . . 8 ARG HG3 . 7367 1 56 . 1 1 9 9 ARG H H 1 8.630 0.005 . . . . . . 9 ARG HN . 7367 1 57 . 1 1 9 9 ARG HA H 1 4.690 0.002 . . . . . . 9 ARG HA . 7367 1 58 . 1 1 9 9 ARG HB2 H 1 1.582 0.002 . . . . . . 9 ARG HB2 . 7367 1 59 . 1 1 9 9 ARG HB3 H 1 1.706 0.005 . . . . . . 9 ARG HB3 . 7367 1 60 . 1 1 9 9 ARG HD2 H 1 3.110 0.002 . . . . . . 9 ARG QD . 7367 1 61 . 1 1 9 9 ARG HD3 H 1 3.110 0.002 . . . . . . 9 ARG QD . 7367 1 62 . 1 1 9 9 ARG HE H 1 7.166 0.000 . . . . . . 9 ARG HE . 7367 1 63 . 1 1 9 9 ARG HG2 H 1 1.456 0.005 . . . . . . 9 ARG HG2 . 7367 1 64 . 1 1 9 9 ARG HG3 H 1 1.581 0.004 . . . . . . 9 ARG HG3 . 7367 1 65 . 1 1 10 10 ILE H H 1 9.072 0.002 . . . . . . 10 ILE HN . 7367 1 66 . 1 1 10 10 ILE HA H 1 4.444 0.001 . . . . . . 10 ILE HA . 7367 1 67 . 1 1 10 10 ILE HB H 1 1.788 0.002 . . . . . . 10 ILE HB . 7367 1 68 . 1 1 10 10 ILE HD11 H 1 0.782 0.002 . . . . . . 10 ILE QD1 . 7367 1 69 . 1 1 10 10 ILE HD12 H 1 0.782 0.002 . . . . . . 10 ILE QD1 . 7367 1 70 . 1 1 10 10 ILE HD13 H 1 0.782 0.002 . . . . . . 10 ILE QD1 . 7367 1 71 . 1 1 10 10 ILE HG12 H 1 1.061 0.005 . . . . . . 10 ILE HG12 . 7367 1 72 . 1 1 10 10 ILE HG13 H 1 1.356 0.001 . . . . . . 10 ILE HG13 . 7367 1 73 . 1 1 10 10 ILE HG21 H 1 0.841 0.003 . . . . . . 10 ILE QG2 . 7367 1 74 . 1 1 10 10 ILE HG22 H 1 0.841 0.003 . . . . . . 10 ILE QG2 . 7367 1 75 . 1 1 10 10 ILE HG23 H 1 0.841 0.003 . . . . . . 10 ILE QG2 . 7367 1 76 . 1 1 11 11 ARG H H 1 8.582 0.002 . . . . . . 11 ARG HN . 7367 1 77 . 1 1 11 11 ARG HA H 1 4.831 0.000 . . . . . . 11 ARG HA . 7367 1 78 . 1 1 11 11 ARG HB2 H 1 1.669 0.000 . . . . . . 11 ARG HB2 . 7367 1 79 . 1 1 11 11 ARG HB3 H 1 1.828 0.005 . . . . . . 11 ARG HB3 . 7367 1 80 . 1 1 11 11 ARG HG2 H 1 1.484 0.005 . . . . . . 11 ARG HG2 . 7367 1 81 . 1 1 11 11 ARG HG3 H 1 1.568 0.002 . . . . . . 11 ARG HG3 . 7367 1 82 . 1 1 12 12 ILE H H 1 8.750 0.003 . . . . . . 12 ILE HN . 7367 1 83 . 1 1 12 12 ILE HA H 1 4.552 0.004 . . . . . . 12 ILE HA . 7367 1 84 . 1 1 12 12 ILE HB H 1 1.774 0.002 . . . . . . 12 ILE HB . 7367 1 85 . 1 1 12 12 ILE HG12 H 1 1.060 0.000 . . . . . . 12 ILE HG12 . 7367 1 86 . 1 1 12 12 ILE HG13 H 1 1.387 0.003 . . . . . . 12 ILE HG13 . 7367 1 87 . 1 1 12 12 ILE HG21 H 1 0.854 0.005 . . . . . . 12 ILE QG2 . 7367 1 88 . 1 1 12 12 ILE HG22 H 1 0.854 0.005 . . . . . . 12 ILE QG2 . 7367 1 89 . 1 1 12 12 ILE HG23 H 1 0.854 0.005 . . . . . . 12 ILE QG2 . 7367 1 90 . 1 1 13 13 PRO HA H 1 4.733 0.000 . . . . . . 13 PRO HA . 7367 1 91 . 1 1 13 13 PRO HB2 H 1 1.909 0.000 . . . . . . 13 PRO HB2 . 7367 1 92 . 1 1 13 13 PRO HB3 H 1 2.287 0.002 . . . . . . 13 PRO HB3 . 7367 1 93 . 1 1 13 13 PRO HD2 H 1 3.521 0.003 . . . . . . 13 PRO HD2 . 7367 1 94 . 1 1 13 13 PRO HD3 H 1 3.860 0.002 . . . . . . 13 PRO HD3 . 7367 1 95 . 1 1 13 13 PRO HG2 H 1 2.006 0.000 . . . . . . 13 PRO HG2 . 7367 1 96 . 1 1 13 13 PRO HG3 H 1 2.121 0.000 . . . . . . 13 PRO HG3 . 7367 1 97 . 1 1 14 14 PRO HA H 1 4.547 0.002 . . . . . . 14 PRO HA . 7367 1 98 . 1 1 14 14 PRO HB2 H 1 2.119 0.006 . . . . . . 14 PRO HB2 . 7367 1 99 . 1 1 14 14 PRO HB3 H 1 2.233 0.003 . . . . . . 14 PRO HB3 . 7367 1 100 . 1 1 14 14 PRO HD2 H 1 3.738 0.002 . . . . . . 14 PRO HD2 . 7367 1 101 . 1 1 14 14 PRO HD3 H 1 3.970 0.002 . . . . . . 14 PRO HD3 . 7367 1 102 . 1 1 14 14 PRO HG2 H 1 1.880 0.007 . . . . . . 14 PRO HG2 . 7367 1 103 . 1 1 14 14 PRO HG3 H 1 2.104 0.000 . . . . . . 14 PRO HG3 . 7367 1 stop_ save_