################################### # 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 11581 _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' 1 $sample_1 anisotropic 11581 1 2 '2D 1H-1H NOESY' 1 $sample_1 anisotropic 11581 1 3 '2D 1H-13C HSQC' 1 $sample_1 anisotropic 11581 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 2 2 GLY H H 1 8.841 . . 1 . . . A 2 GLY H . 11581 1 2 . 1 1 2 2 GLY HA2 H 1 4.085 . . 2 . . . A 2 GLY HA2 . 11581 1 3 . 1 1 2 2 GLY HA3 H 1 4.117 . . 2 . . . A 2 GLY HA3 . 11581 1 4 . 1 1 2 2 GLY CA C 13 45.430 . . 1 . . . A 2 GLY CA . 11581 1 5 . 1 1 3 3 LYS H H 1 8.422 . . 1 . . . A 3 LYS H . 11581 1 6 . 1 1 3 3 LYS HA H 1 4.128 . . 1 . . . A 3 LYS HA . 11581 1 7 . 1 1 3 3 LYS HB2 H 1 1.634 . . 2 . . . A 3 LYS HB2 . 11581 1 8 . 1 1 3 3 LYS HB3 H 1 1.634 . . 2 . . . A 3 LYS HB3 . 11581 1 9 . 1 1 3 3 LYS HG2 H 1 1.250 . . 2 . . . A 3 LYS HG2 . 11581 1 10 . 1 1 3 3 LYS HG3 H 1 1.182 . . 2 . . . A 3 LYS HG3 . 11581 1 11 . 1 1 3 3 LYS CA C 13 57.632 . . 1 . . . A 3 LYS CA . 11581 1 12 . 1 1 4 4 TYR H H 1 8.311 . . 1 . . . A 4 TYR H . 11581 1 13 . 1 1 4 4 TYR HA H 1 4.502 . . 1 . . . A 4 TYR HA . 11581 1 14 . 1 1 4 4 TYR HB2 H 1 3.157 . . 2 . . . A 4 TYR HB2 . 11581 1 15 . 1 1 4 4 TYR HB3 H 1 3.033 . . 2 . . . A 4 TYR HB3 . 11581 1 16 . 1 1 4 4 TYR HD1 H 1 7.067 . . 1 . . . A 4 TYR HD1 . 11581 1 17 . 1 1 4 4 TYR HD2 H 1 7.067 . . 1 . . . A 4 TYR HD2 . 11581 1 18 . 1 1 4 4 TYR HE1 H 1 6.821 . . 1 . . . A 4 TYR HE1 . 11581 1 19 . 1 1 4 4 TYR HE2 H 1 6.821 . . 1 . . . A 4 TYR HE2 . 11581 1 20 . 1 1 4 4 TYR CA C 13 59.372 . . 1 . . . A 4 TYR CA . 11581 1 21 . 1 1 5 5 GLU H H 1 8.262 . . 1 . . . A 5 GLU H . 11581 1 22 . 1 1 5 5 GLU HA H 1 3.914 . . 1 . . . A 5 GLU HA . 11581 1 23 . 1 1 5 5 GLU HB2 H 1 2.020 . . 2 . . . A 5 GLU HB2 . 11581 1 24 . 1 1 5 5 GLU HB3 H 1 2.020 . . 2 . . . A 5 GLU HB3 . 11581 1 25 . 1 1 5 5 GLU HG2 H 1 2.313 . . 2 . . . A 5 GLU HG2 . 11581 1 26 . 1 1 5 5 GLU HG3 H 1 2.313 . . 2 . . . A 5 GLU HG3 . 11581 1 27 . 1 1 5 5 GLU CA C 13 57.524 . . 1 . . . A 5 GLU CA . 11581 1 28 . 1 1 6 6 GLN H H 1 8.090 . . 1 . . . A 6 GLN H . 11581 1 29 . 1 1 6 6 GLN HA H 1 4.064 . . 1 . . . A 6 GLN HA . 11581 1 30 . 1 1 6 6 GLN HB2 H 1 1.910 . . 2 . . . A 6 GLN HB2 . 11581 1 31 . 1 1 6 6 GLN HB3 H 1 1.910 . . 2 . . . A 6 GLN HB3 . 11581 1 32 . 1 1 6 6 GLN CA C 13 60.370 . . 1 . . . A 6 GLN CA . 11581 1 33 . 1 1 7 7 TYR H H 1 7.587 . . 1 . . . A 7 TYR H . 11581 1 34 . 1 1 7 7 TYR HA H 1 4.312 . . 1 . . . A 7 TYR HA . 11581 1 35 . 1 1 7 7 TYR HB2 H 1 3.139 . . 2 . . . A 7 TYR HB2 . 11581 1 36 . 1 1 7 7 TYR HB3 H 1 2.912 . . 2 . . . A 7 TYR HB3 . 11581 1 37 . 1 1 7 7 TYR HD1 H 1 6.962 . . 1 . . . A 7 TYR HD1 . 11581 1 38 . 1 1 7 7 TYR HD2 H 1 6.962 . . 1 . . . A 7 TYR HD2 . 11581 1 39 . 1 1 7 7 TYR HE1 H 1 6.776 . . 1 . . . A 7 TYR HE1 . 11581 1 40 . 1 1 7 7 TYR HE2 H 1 6.776 . . 1 . . . A 7 TYR HE2 . 11581 1 41 . 1 1 7 7 TYR CA C 13 59.680 . . 1 . . . A 7 TYR CA . 11581 1 42 . 1 1 8 8 ILE H H 1 7.504 . . 1 . . . A 8 ILE H . 11581 1 43 . 1 1 8 8 ILE HA H 1 4.145 . . 1 . . . A 8 ILE HA . 11581 1 44 . 1 1 8 8 ILE HB H 1 1.968 . . 1 . . . A 8 ILE HB . 11581 1 45 . 1 1 8 8 ILE HG21 H 1 0.893 . . 1 . . . A 8 ILE HG21 . 11581 1 46 . 1 1 8 8 ILE HG22 H 1 0.893 . . 1 . . . A 8 ILE HG22 . 11581 1 47 . 1 1 8 8 ILE HG23 H 1 0.893 . . 1 . . . A 8 ILE HG23 . 11581 1 48 . 1 1 8 8 ILE CA C 13 60.725 . . 1 . . . A 8 ILE CA . 11581 1 49 . 1 1 9 9 LYS H H 1 7.462 . . 1 . . . A 9 LYS H . 11581 1 50 . 1 1 9 9 LYS HA H 1 4.288 . . 1 . . . A 9 LYS HA . 11581 1 51 . 1 1 9 9 LYS HB2 H 1 1.804 . . 2 . . . A 9 LYS HB2 . 11581 1 52 . 1 1 9 9 LYS HB3 H 1 1.671 . . 2 . . . A 9 LYS HB3 . 11581 1 53 . 1 1 9 9 LYS HG2 H 1 1.273 . . 2 . . . A 9 LYS HG2 . 11581 1 54 . 1 1 9 9 LYS HD2 H 1 1.607 . . 2 . . . A 9 LYS HD2 . 11581 1 55 . 1 1 9 9 LYS HD3 H 1 1.607 . . 2 . . . A 9 LYS HD3 . 11581 1 56 . 1 1 9 9 LYS HE2 H 1 3.157 . . 2 . . . A 9 LYS HE2 . 11581 1 57 . 1 1 9 9 LYS HE3 H 1 3.157 . . 2 . . . A 9 LYS HE3 . 11581 1 58 . 1 1 9 9 LYS HZ1 H 1 6.926 . . 1 . . . A 9 LYS HZ1 . 11581 1 59 . 1 1 9 9 LYS HZ2 H 1 6.926 . . 1 . . . A 9 LYS HZ2 . 11581 1 60 . 1 1 9 9 LYS HZ3 H 1 6.926 . . 1 . . . A 9 LYS HZ3 . 11581 1 61 . 1 1 9 9 LYS CA C 13 56.695 . . 1 . . . A 9 LYS CA . 11581 1 62 . 1 1 10 10 TRP H H 1 7.892 . . 1 . . . A 10 TRP H . 11581 1 63 . 1 1 10 10 TRP HA H 1 4.770 . . 1 . . . A 10 TRP HA . 11581 1 64 . 1 1 10 10 TRP HB2 H 1 3.312 . . 2 . . . A 10 TRP HB2 . 11581 1 65 . 1 1 10 10 TRP HB3 H 1 3.163 . . 2 . . . A 10 TRP HB3 . 11581 1 66 . 1 1 10 10 TRP HD1 H 1 7.245 . . 1 . . . A 10 TRP HD1 . 11581 1 67 . 1 1 10 10 TRP HE1 H 1 10.331 . . 1 . . . A 10 TRP HE1 . 11581 1 68 . 1 1 10 10 TRP HE3 H 1 7.412 . . 1 . . . A 10 TRP HE3 . 11581 1 69 . 1 1 11 11 PRO HA H 1 4.125 . . 1 . . . A 11 PRO HA . 11581 1 70 . 1 1 11 11 PRO HD2 H 1 3.756 . . 2 . . . A 11 PRO HD2 . 11581 1 71 . 1 1 11 11 PRO HD3 H 1 3.756 . . 2 . . . A 11 PRO HD3 . 11581 1 72 . 1 1 11 11 PRO CA C 13 62.274 . . 1 . . . A 11 PRO CA . 11581 1 73 . 1 1 12 12 TRP H H 1 7.785 . . 1 . . . A 12 TRP H . 11581 1 74 . 1 1 12 12 TRP HA H 1 4.326 . . 1 . . . A 12 TRP HA . 11581 1 75 . 1 1 12 12 TRP HB2 H 1 3.368 . . 2 . . . A 12 TRP HB2 . 11581 1 76 . 1 1 12 12 TRP HB3 H 1 3.287 . . 2 . . . A 12 TRP HB3 . 11581 1 77 . 1 1 12 12 TRP HD1 H 1 7.066 . . 1 . . . A 12 TRP HD1 . 11581 1 78 . 1 1 12 12 TRP HE1 H 1 10.474 . . 1 . . . A 12 TRP HE1 . 11581 1 79 . 1 1 12 12 TRP CA C 13 59.642 . . 1 . . . A 12 TRP CA . 11581 1 80 . 1 1 13 13 TYR H H 1 7.370 . . 1 . . . A 13 TYR H . 11581 1 81 . 1 1 13 13 TYR HA H 1 4.197 . . 1 . . . A 13 TYR HA . 11581 1 82 . 1 1 13 13 TYR HE1 H 1 6.777 . . 1 . . . A 13 TYR HE1 . 11581 1 83 . 1 1 13 13 TYR HE2 H 1 6.777 . . 1 . . . A 13 TYR HE2 . 11581 1 84 . 1 1 13 13 TYR CA C 13 59.500 . . 1 . . . A 13 TYR CA . 11581 1 85 . 1 1 14 14 VAL H H 1 7.511 . . 1 . . . A 14 VAL H . 11581 1 86 . 1 1 14 14 VAL HA H 1 3.752 . . 1 . . . A 14 VAL HA . 11581 1 87 . 1 1 14 14 VAL HB H 1 1.984 . . 1 . . . A 14 VAL HB . 11581 1 88 . 1 1 14 14 VAL HG11 H 1 0.833 . . 2 . . . A 14 VAL HG11 . 11581 1 89 . 1 1 14 14 VAL HG12 H 1 0.833 . . 2 . . . A 14 VAL HG12 . 11581 1 90 . 1 1 14 14 VAL HG13 H 1 0.833 . . 2 . . . A 14 VAL HG13 . 11581 1 91 . 1 1 14 14 VAL HG21 H 1 0.833 . . 2 . . . A 14 VAL HG21 . 11581 1 92 . 1 1 14 14 VAL HG22 H 1 0.833 . . 2 . . . A 14 VAL HG22 . 11581 1 93 . 1 1 14 14 VAL HG23 H 1 0.833 . . 2 . . . A 14 VAL HG23 . 11581 1 94 . 1 1 14 14 VAL CA C 13 65.347 . . 1 . . . A 14 VAL CA . 11581 1 95 . 1 1 15 15 TRP H H 1 7.815 . . 1 . . . A 15 TRP H . 11581 1 96 . 1 1 15 15 TRP HA H 1 4.296 . . 1 . . . A 15 TRP HA . 11581 1 97 . 1 1 15 15 TRP CA C 13 59.405 . . 1 . . . A 15 TRP CA . 11581 1 98 . 1 1 16 16 LEU H H 1 7.795 . . 1 . . . A 16 LEU H . 11581 1 99 . 1 1 16 16 LEU HA H 1 3.927 . . 1 . . . A 16 LEU HA . 11581 1 100 . 1 1 16 16 LEU HB2 H 1 1.732 . . 2 . . . A 16 LEU HB2 . 11581 1 101 . 1 1 16 16 LEU HB3 H 1 1.732 . . 2 . . . A 16 LEU HB3 . 11581 1 102 . 1 1 16 16 LEU HG H 1 1.461 . . 1 . . . A 16 LEU HG . 11581 1 103 . 1 1 16 16 LEU HD11 H 1 0.826 . . 2 . . . A 16 LEU HD11 . 11581 1 104 . 1 1 16 16 LEU HD12 H 1 0.826 . . 2 . . . A 16 LEU HD12 . 11581 1 105 . 1 1 16 16 LEU HD13 H 1 0.826 . . 2 . . . A 16 LEU HD13 . 11581 1 106 . 1 1 16 16 LEU HD21 H 1 0.826 . . 2 . . . A 16 LEU HD21 . 11581 1 107 . 1 1 16 16 LEU HD22 H 1 0.826 . . 2 . . . A 16 LEU HD22 . 11581 1 108 . 1 1 16 16 LEU HD23 H 1 0.826 . . 2 . . . A 16 LEU HD23 . 11581 1 109 . 1 1 16 16 LEU CA C 13 55.825 . . 1 . . . A 16 LEU CA . 11581 1 110 . 1 1 17 17 GLY H H 1 7.510 . . 1 . . . A 17 GLY H . 11581 1 111 . 1 1 17 17 GLY HA2 H 1 3.929 . . 2 . . . A 17 GLY HA2 . 11581 1 112 . 1 1 17 17 GLY HA3 H 1 3.952 . . 2 . . . A 17 GLY HA3 . 11581 1 113 . 1 1 17 17 GLY CA C 13 45.415 . . 1 . . . A 17 GLY CA . 11581 1 114 . 1 1 18 18 PHE H H 1 7.652 . . 1 . . . A 18 PHE H . 11581 1 115 . 1 1 18 18 PHE HA H 1 4.463 . . 1 . . . A 18 PHE HA . 11581 1 116 . 1 1 18 18 PHE HB2 H 1 3.076 . . 2 . . . A 18 PHE HB2 . 11581 1 117 . 1 1 18 18 PHE HB3 H 1 2.699 . . 2 . . . A 18 PHE HB3 . 11581 1 118 . 1 1 18 18 PHE HD1 H 1 7.206 . . 1 . . . A 18 PHE HD1 . 11581 1 119 . 1 1 18 18 PHE HD2 H 1 7.206 . . 1 . . . A 18 PHE HD2 . 11581 1 120 . 1 1 18 18 PHE CA C 13 57.776 . . 1 . . . A 18 PHE CA . 11581 1 stop_ save_