################################### # 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 30509 _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 NOESY' . . . 30509 1 2 '2D 1H-1H TOCSY' . . . 30509 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 TRP H H 1 7.805 0.000 . 1 . . . . A 2 TRP H . 30509 1 2 . 1 . 1 2 2 TRP HA H 1 4.640 0.002 . 1 . . . . A 2 TRP HA . 30509 1 3 . 1 . 1 2 2 TRP HD1 H 1 7.310 0.000 . 1 . . . . A 2 TRP HD1 . 30509 1 4 . 1 . 1 2 2 TRP HE1 H 1 10.615 0.001 . 1 . . . . A 2 TRP HE1 . 30509 1 5 . 1 . 1 2 2 TRP HZ2 H 1 7.349 0.001 . 1 . . . . A 2 TRP HZ2 . 30509 1 6 . 1 . 1 2 2 TRP HZ3 H 1 6.815 0.000 . 1 . . . . A 2 TRP HZ3 . 30509 1 7 . 1 . 1 2 2 TRP HH2 H 1 6.925 0.000 . 1 . . . . A 2 TRP HH2 . 30509 1 8 . 1 . 1 3 3 ALA H H 1 8.350 0.002 . 1 . . . . A 3 ALA H . 30509 1 9 . 1 . 1 3 3 ALA HA H 1 3.753 0.004 . 1 . . . . A 3 ALA HA . 30509 1 10 . 1 . 1 3 3 ALA HB1 H 1 1.069 0.008 . 1 . . . . A 3 ALA HB1 . 30509 1 11 . 1 . 1 3 3 ALA HB2 H 1 1.069 0.008 . 1 . . . . A 3 ALA HB2 . 30509 1 12 . 1 . 1 3 3 ALA HB3 H 1 1.069 0.008 . 1 . . . . A 3 ALA HB3 . 30509 1 13 . 1 . 1 4 4 VAL H H 1 7.920 0.002 . 1 . . . . A 4 VAL H . 30509 1 14 . 1 . 1 4 4 VAL HA H 1 3.412 0.002 . 1 . . . . A 4 VAL HA . 30509 1 15 . 1 . 1 4 4 VAL HB H 1 1.972 0.001 . 1 . . . . A 4 VAL HB . 30509 1 16 . 1 . 1 4 4 VAL HG11 H 1 0.910 0.002 . 2 . . . . A 4 VAL HG11 . 30509 1 17 . 1 . 1 4 4 VAL HG12 H 1 0.910 0.002 . 2 . . . . A 4 VAL HG12 . 30509 1 18 . 1 . 1 4 4 VAL HG13 H 1 0.910 0.002 . 2 . . . . A 4 VAL HG13 . 30509 1 19 . 1 . 1 4 4 VAL HG21 H 1 0.842 0.001 . 2 . . . . A 4 VAL HG21 . 30509 1 20 . 1 . 1 4 4 VAL HG22 H 1 0.842 0.001 . 2 . . . . A 4 VAL HG22 . 30509 1 21 . 1 . 1 4 4 VAL HG23 H 1 0.842 0.001 . 2 . . . . A 4 VAL HG23 . 30509 1 22 . 1 . 1 5 5 ARG H H 1 7.876 0.002 . 1 . . . . A 5 ARG H . 30509 1 23 . 1 . 1 5 5 ARG HA H 1 3.857 0.002 . 1 . . . . A 5 ARG HA . 30509 1 24 . 1 . 1 5 5 ARG HB2 H 1 1.801 0.001 . 1 . . . . A 5 ARG HB2 . 30509 1 25 . 1 . 1 5 5 ARG HB3 H 1 1.802 0.001 . 1 . . . . A 5 ARG HB3 . 30509 1 26 . 1 . 1 5 5 ARG HG2 H 1 1.608 0.002 . 1 . . . . A 5 ARG HG2 . 30509 1 27 . 1 . 1 5 5 ARG HG3 H 1 1.608 0.002 . 1 . . . . A 5 ARG HG3 . 30509 1 28 . 1 . 1 5 5 ARG HD2 H 1 3.039 0.004 . 1 . . . . A 5 ARG HD2 . 30509 1 29 . 1 . 1 5 5 ARG HD3 H 1 3.039 0.004 . 1 . . . . A 5 ARG HD3 . 30509 1 30 . 1 . 1 6 6 ILE H H 1 7.582 0.005 . 1 . . . . A 6 ILE H . 30509 1 31 . 1 . 1 6 6 ILE HA H 1 3.692 0.006 . 1 . . . . A 6 ILE HA . 30509 1 32 . 1 . 1 6 6 ILE HB H 1 1.808 0.002 . 1 . . . . A 6 ILE HB . 30509 1 33 . 1 . 1 6 6 ILE HG12 H 1 1.348 0.002 . 1 . . . . A 6 ILE HG12 . 30509 1 34 . 1 . 1 6 6 ILE HG13 H 1 1.348 0.002 . 1 . . . . A 6 ILE HG13 . 30509 1 35 . 1 . 1 6 6 ILE HG21 H 1 0.736 0.002 . 1 . . . . A 6 ILE HG21 . 30509 1 36 . 1 . 1 6 6 ILE HG22 H 1 0.736 0.002 . 1 . . . . A 6 ILE HG22 . 30509 1 37 . 1 . 1 6 6 ILE HG23 H 1 0.736 0.002 . 1 . . . . A 6 ILE HG23 . 30509 1 38 . 1 . 1 6 6 ILE HD11 H 1 0.663 0.003 . 1 . . . . A 6 ILE HD11 . 30509 1 39 . 1 . 1 6 6 ILE HD12 H 1 0.663 0.003 . 1 . . . . A 6 ILE HD12 . 30509 1 40 . 1 . 1 6 6 ILE HD13 H 1 0.663 0.003 . 1 . . . . A 6 ILE HD13 . 30509 1 41 . 1 . 1 7 7 ILE H H 1 7.888 0.003 . 1 . . . . A 7 ILE H . 30509 1 42 . 1 . 1 7 7 ILE HA H 1 3.571 0.007 . 1 . . . . A 7 ILE HA . 30509 1 43 . 1 . 1 7 7 ILE HB H 1 1.816 0.002 . 1 . . . . A 7 ILE HB . 30509 1 44 . 1 . 1 7 7 ILE HG12 H 1 1.140 0.002 . 1 . . . . A 7 ILE HG12 . 30509 1 45 . 1 . 1 7 7 ILE HG13 H 1 1.140 0.002 . 1 . . . . A 7 ILE HG13 . 30509 1 46 . 1 . 1 7 7 ILE HG21 H 1 0.810 0.004 . 1 . . . . A 7 ILE HG21 . 30509 1 47 . 1 . 1 7 7 ILE HG22 H 1 0.810 0.004 . 1 . . . . A 7 ILE HG22 . 30509 1 48 . 1 . 1 7 7 ILE HG23 H 1 0.810 0.004 . 1 . . . . A 7 ILE HG23 . 30509 1 49 . 1 . 1 7 7 ILE HD11 H 1 0.677 0.002 . 1 . . . . A 7 ILE HD11 . 30509 1 50 . 1 . 1 7 7 ILE HD12 H 1 0.677 0.002 . 1 . . . . A 7 ILE HD12 . 30509 1 51 . 1 . 1 7 7 ILE HD13 H 1 0.677 0.002 . 1 . . . . A 7 ILE HD13 . 30509 1 52 . 1 . 1 8 8 ARG H H 1 8.453 0.003 . 1 . . . . A 8 ARG H . 30509 1 53 . 1 . 1 8 8 ARG HA H 1 3.737 0.004 . 1 . . . . A 8 ARG HA . 30509 1 54 . 1 . 1 8 8 ARG HB2 H 1 1.795 0.002 . 1 . . . . A 8 ARG HB2 . 30509 1 55 . 1 . 1 8 8 ARG HB3 H 1 1.795 0.002 . 1 . . . . A 8 ARG HB3 . 30509 1 56 . 1 . 1 8 8 ARG HG2 H 1 1.639 0.003 . 2 . . . . A 8 ARG HG2 . 30509 1 57 . 1 . 1 8 8 ARG HG3 H 1 1.456 0.002 . 2 . . . . A 8 ARG HG3 . 30509 1 58 . 1 . 1 8 8 ARG HD2 H 1 3.051 0.001 . 1 . . . . A 8 ARG HD2 . 30509 1 59 . 1 . 1 8 8 ARG HD3 H 1 3.051 0.001 . 1 . . . . A 8 ARG HD3 . 30509 1 60 . 1 . 1 9 9 LYS H H 1 7.632 0.001 . 1 . . . . A 9 LYS H . 30509 1 61 . 1 . 1 9 9 LYS HA H 1 3.872 0.003 . 1 . . . . A 9 LYS HA . 30509 1 62 . 1 . 1 9 9 LYS HB2 H 1 1.822 0.004 . 1 . . . . A 9 LYS HB2 . 30509 1 63 . 1 . 1 9 9 LYS HB3 H 1 1.822 0.006 . 1 . . . . A 9 LYS HB3 . 30509 1 64 . 1 . 1 9 9 LYS HG2 H 1 1.402 0.006 . 2 . . . . A 9 LYS HG2 . 30509 1 65 . 1 . 1 9 9 LYS HG3 H 1 1.268 0.001 . 2 . . . . A 9 LYS HG3 . 30509 1 66 . 1 . 1 9 9 LYS HD2 H 1 1.534 0.007 . 1 . . . . A 9 LYS HD2 . 30509 1 67 . 1 . 1 9 9 LYS HD3 H 1 1.534 0.007 . 1 . . . . A 9 LYS HD3 . 30509 1 68 . 1 . 1 9 9 LYS HE2 H 1 2.800 0.002 . 1 . . . . A 9 LYS HE2 . 30509 1 69 . 1 . 1 9 9 LYS HE3 H 1 2.800 0.002 . 1 . . . . A 9 LYS HE3 . 30509 1 70 . 1 . 1 10 10 PHE H H 1 8.077 0.001 . 1 . . . . A 10 PHE H . 30509 1 71 . 1 . 1 10 10 PHE HA H 1 4.238 0.002 . 1 . . . . A 10 PHE HA . 30509 1 72 . 1 . 1 10 10 PHE HB2 H 1 3.122 0.001 . 1 . . . . A 10 PHE HB2 . 30509 1 73 . 1 . 1 10 10 PHE HB3 H 1 3.122 0.001 . 1 . . . . A 10 PHE HB3 . 30509 1 74 . 1 . 1 10 10 PHE HD1 H 1 7.087 0.002 . 1 . . . . A 10 PHE HD1 . 30509 1 75 . 1 . 1 10 10 PHE HD2 H 1 7.087 0.002 . 1 . . . . A 10 PHE HD2 . 30509 1 76 . 1 . 1 11 11 ILE H H 1 8.434 0.002 . 1 . . . . A 11 ILE H . 30509 1 77 . 1 . 1 11 11 ILE HA H 1 3.560 0.003 . 1 . . . . A 11 ILE HA . 30509 1 78 . 1 . 1 11 11 ILE HB H 1 1.897 0.001 . 1 . . . . A 11 ILE HB . 30509 1 79 . 1 . 1 11 11 ILE HG12 H 1 1.236 0.000 . 1 . . . . A 11 ILE HG12 . 30509 1 80 . 1 . 1 11 11 ILE HG13 H 1 1.236 0.000 . 1 . . . . A 11 ILE HG13 . 30509 1 81 . 1 . 1 11 11 ILE HG21 H 1 0.832 0.002 . 1 . . . . A 11 ILE HG21 . 30509 1 82 . 1 . 1 11 11 ILE HG22 H 1 0.832 0.002 . 1 . . . . A 11 ILE HG22 . 30509 1 83 . 1 . 1 11 11 ILE HG23 H 1 0.832 0.002 . 1 . . . . A 11 ILE HG23 . 30509 1 84 . 1 . 1 11 11 ILE HD11 H 1 0.743 0.002 . 1 . . . . A 11 ILE HD11 . 30509 1 85 . 1 . 1 11 11 ILE HD12 H 1 0.743 0.002 . 1 . . . . A 11 ILE HD12 . 30509 1 86 . 1 . 1 11 11 ILE HD13 H 1 0.743 0.002 . 1 . . . . A 11 ILE HD13 . 30509 1 87 . 1 . 1 12 12 LYS H H 1 8.165 0.001 . 1 . . . . A 12 LYS H . 30509 1 88 . 1 . 1 12 12 LYS HA H 1 3.835 0.005 . 1 . . . . A 12 LYS HA . 30509 1 89 . 1 . 1 12 12 LYS HB2 H 1 1.783 0.004 . 1 . . . . A 12 LYS HB2 . 30509 1 90 . 1 . 1 12 12 LYS HB3 H 1 1.783 0.004 . 1 . . . . A 12 LYS HB3 . 30509 1 91 . 1 . 1 12 12 LYS HG2 H 1 1.433 0.002 . 2 . . . . A 12 LYS HG2 . 30509 1 92 . 1 . 1 12 12 LYS HG3 H 1 1.305 0.003 . 2 . . . . A 12 LYS HG3 . 30509 1 93 . 1 . 1 12 12 LYS HD2 H 1 1.659 0.000 . 1 . . . . A 12 LYS HD2 . 30509 1 94 . 1 . 1 12 12 LYS HD3 H 1 1.659 0.000 . 1 . . . . A 12 LYS HD3 . 30509 1 95 . 1 . 1 12 12 LYS HE2 H 1 2.811 0.002 . 1 . . . . A 12 LYS HE2 . 30509 1 96 . 1 . 1 12 12 LYS HE3 H 1 2.811 0.001 . 1 . . . . A 12 LYS HE3 . 30509 1 97 . 1 . 1 13 13 GLY H H 1 7.817 0.006 . 1 . . . . A 13 GLY H . 30509 1 98 . 1 . 1 13 13 GLY HA2 H 1 3.734 0.000 . 2 . . . . A 13 GLY HA2 . 30509 1 99 . 1 . 1 13 13 GLY HA3 H 1 3.941 0.000 . 2 . . . . A 13 GLY HA3 . 30509 1 100 . 1 . 1 14 14 PHE H H 1 7.843 0.002 . 1 . . . . A 14 PHE H . 30509 1 101 . 1 . 1 14 14 PHE HA H 1 4.227 0.001 . 1 . . . . A 14 PHE HA . 30509 1 102 . 1 . 1 14 14 PHE HB2 H 1 2.905 0.003 . 2 . . . . A 14 PHE HB2 . 30509 1 103 . 1 . 1 14 14 PHE HB3 H 1 2.742 0.001 . 2 . . . . A 14 PHE HB3 . 30509 1 104 . 1 . 1 14 14 PHE HD1 H 1 7.030 0.001 . 1 . . . . A 14 PHE HD1 . 30509 1 105 . 1 . 1 14 14 PHE HD2 H 1 7.030 0.001 . 1 . . . . A 14 PHE HD2 . 30509 1 106 . 1 . 1 15 15 ILE H H 1 7.785 0.003 . 1 . . . . A 15 ILE H . 30509 1 107 . 1 . 1 15 15 ILE HA H 1 3.855 0.002 . 1 . . . . A 15 ILE HA . 30509 1 108 . 1 . 1 15 15 ILE HB H 1 1.908 0.004 . 1 . . . . A 15 ILE HB . 30509 1 109 . 1 . 1 15 15 ILE HG12 H 1 1.192 0.004 . 1 . . . . A 15 ILE HG12 . 30509 1 110 . 1 . 1 15 15 ILE HG13 H 1 1.192 0.004 . 1 . . . . A 15 ILE HG13 . 30509 1 111 . 1 . 1 15 15 ILE HG21 H 1 0.826 0.003 . 1 . . . . A 15 ILE HG21 . 30509 1 112 . 1 . 1 15 15 ILE HG22 H 1 0.826 0.003 . 1 . . . . A 15 ILE HG22 . 30509 1 113 . 1 . 1 15 15 ILE HG23 H 1 0.826 0.003 . 1 . . . . A 15 ILE HG23 . 30509 1 114 . 1 . 1 15 15 ILE HD11 H 1 0.734 0.002 . 1 . . . . A 15 ILE HD11 . 30509 1 115 . 1 . 1 15 15 ILE HD12 H 1 0.734 0.002 . 1 . . . . A 15 ILE HD12 . 30509 1 116 . 1 . 1 15 15 ILE HD13 H 1 0.734 0.002 . 1 . . . . A 15 ILE HD13 . 30509 1 117 . 1 . 1 16 16 SER H H 1 7.804 0.002 . 1 . . . . A 16 SER H . 30509 1 118 . 1 . 1 16 16 SER HA H 1 4.181 0.002 . 1 . . . . A 16 SER HA . 30509 1 119 . 1 . 1 16 16 SER HB2 H 1 3.762 0.007 . 1 . . . . A 16 SER HB2 . 30509 1 120 . 1 . 1 16 16 SER HB3 H 1 3.762 0.007 . 1 . . . . A 16 SER HB3 . 30509 1 stop_ save_