################################### # 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 11005 _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' . . . 11005 1 2 '2D DQF-COSY' . . . 11005 1 3 '2D 1H-1H NOESY' . . . 11005 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 11005 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 TRP H H 1 8.237 0.005 . 1 . . . . 2 TRP H . 11005 1 2 . 1 1 2 2 TRP HA H 1 4.426 0.005 . 1 . . . . 2 TRP HA . 11005 1 3 . 1 1 2 2 TRP HB2 H 1 3.350 0.005 . 1 . . . . 2 TRP HB2 . 11005 1 4 . 1 1 2 2 TRP HB3 H 1 3.214 0.005 . 1 . . . . 2 TRP HB3 . 11005 1 5 . 1 1 2 2 TRP HD1 H 1 7.310 0.005 . 1 . . . . 2 TRP HD1 . 11005 1 6 . 1 1 2 2 TRP HE1 H 1 10.175 0.005 . 1 . . . . 2 TRP HE1 . 11005 1 7 . 1 1 2 2 TRP HE3 H 1 7.453 0.005 . 1 . . . . 2 TRP HE3 . 11005 1 8 . 1 1 2 2 TRP HZ2 H 1 7.438 0.005 . 1 . . . . 2 TRP HZ2 . 11005 1 9 . 1 1 2 2 TRP HZ3 H 1 7.080 0.005 . 1 . . . . 2 TRP HZ3 . 11005 1 10 . 1 1 2 2 TRP HH2 H 1 7.172 0.005 . 1 . . . . 2 TRP HH2 . 11005 1 11 . 1 1 3 3 GLU H H 1 8.408 0.005 . 1 . . . . 3 GLU H . 11005 1 12 . 1 1 3 3 GLU HA H 1 3.678 0.005 . 1 . . . . 3 GLU HA . 11005 1 13 . 1 1 3 3 GLU HB3 H 1 1.686 0.005 . 1 . . . . 3 GLU HB3 . 11005 1 14 . 1 1 3 3 GLU HG2 H 1 1.836 0.005 . 2 . . . . 3 GLU HG* . 11005 1 15 . 1 1 3 3 GLU HG3 H 1 1.545 0.005 . 2 . . . . 3 GLU HG* . 11005 1 16 . 1 1 3 3 GLU HB2 H 1 1.510 0.005 . 1 . . . . 3 GLU HB2 . 11005 1 17 . 1 1 4 4 ALA H H 1 8.141 0.005 . 1 . . . . 4 ALA H . 11005 1 18 . 1 1 4 4 ALA HA H 1 3.989 0.005 . 1 . . . . 4 ALA HA . 11005 1 19 . 1 1 4 4 ALA HB1 H 1 1.363 0.005 . 1 . . . . 4 ALA HB . 11005 1 20 . 1 1 4 4 ALA HB2 H 1 1.363 0.005 . 1 . . . . 4 ALA HB . 11005 1 21 . 1 1 4 4 ALA HB3 H 1 1.363 0.005 . 1 . . . . 4 ALA HB . 11005 1 22 . 1 1 5 5 GLN H H 1 8.010 0.005 . 1 . . . . 5 GLN H . 11005 1 23 . 1 1 5 5 GLN HA H 1 4.056 0.005 . 1 . . . . 5 GLN HA . 11005 1 24 . 1 1 5 5 GLN HB2 H 1 2.055 0.005 . 1 . . . . 5 GLN HB* . 11005 1 25 . 1 1 5 5 GLN HB3 H 1 2.055 0.005 . 1 . . . . 5 GLN HB* . 11005 1 26 . 1 1 5 5 GLN HG2 H 1 2.409 0.005 . 2 . . . . 5 GLN HG* . 11005 1 27 . 1 1 5 5 GLN HG3 H 1 2.342 0.005 . 2 . . . . 5 GLN HG* . 11005 1 28 . 1 1 5 5 GLN HE21 H 1 7.539 0.005 . 2 . . . . 5 GLN HE2* . 11005 1 29 . 1 1 5 5 GLN HE22 H 1 6.873 0.005 . 2 . . . . 5 GLN HE2* . 11005 1 30 . 1 1 6 6 ALA H H 1 8.206 0.005 . 1 . . . . 6 ALA H . 11005 1 31 . 1 1 6 6 ALA HA H 1 4.168 0.005 . 1 . . . . 6 ALA HA . 11005 1 32 . 1 1 6 6 ALA HB1 H 1 1.403 0.005 . 1 . . . . 6 ALA HB . 11005 1 33 . 1 1 6 6 ALA HB2 H 1 1.403 0.005 . 1 . . . . 6 ALA HB . 11005 1 34 . 1 1 6 6 ALA HB3 H 1 1.403 0.005 . 1 . . . . 6 ALA HB . 11005 1 35 . 1 1 7 7 ARG H H 1 8.072 0.005 . 1 . . . . 7 ARG H . 11005 1 36 . 1 1 7 7 ARG HA H 1 4.043 0.005 . 1 . . . . 7 ARG HA . 11005 1 37 . 1 1 7 7 ARG HB2 H 1 1.851 0.005 . 1 . . . . 7 ARG HB* . 11005 1 38 . 1 1 7 7 ARG HB3 H 1 1.851 0.005 . 1 . . . . 7 ARG HB* . 11005 1 39 . 1 1 7 7 ARG HG2 H 1 1.722 0.005 . 2 . . . . 7 ARG HG* . 11005 1 40 . 1 1 7 7 ARG HG3 H 1 1.552 0.005 . 2 . . . . 7 ARG HG* . 11005 1 41 . 1 1 7 7 ARG HD2 H 1 3.176 0.005 . 2 . . . . 7 ARG HD* . 11005 1 42 . 1 1 7 7 ARG HD3 H 1 3.128 0.005 . 2 . . . . 7 ARG HD* . 11005 1 43 . 1 1 7 7 ARG HE H 1 7.327 0.005 . 1 . . . . 7 ARG HE . 11005 1 44 . 1 1 7 7 ARG HH11 H 1 6.922 0.005 . 4 . . . . 7 ARG HH* . 11005 1 45 . 1 1 7 7 ARG HH12 H 1 6.922 0.005 . 4 . . . . 7 ARG HH* . 11005 1 46 . 1 1 7 7 ARG HH21 H 1 6.497 0.005 . 4 . . . . 7 ARG HH* . 11005 1 47 . 1 1 7 7 ARG HH22 H 1 6.497 0.005 . 4 . . . . 7 ARG HH* . 11005 1 48 . 1 1 8 8 GLU H H 1 8.229 0.005 . 1 . . . . 8 GLU H . 11005 1 49 . 1 1 8 8 GLU HA H 1 4.113 0.005 . 1 . . . . 8 GLU HA . 11005 1 50 . 1 1 8 8 GLU HB2 H 1 2.046 0.005 . 1 . . . . 8 GLU HB* . 11005 1 51 . 1 1 8 8 GLU HB3 H 1 2.046 0.005 . 1 . . . . 8 GLU HB* . 11005 1 52 . 1 1 8 8 GLU HG2 H 1 2.368 0.005 . 2 . . . . 8 GLU HG* . 11005 1 53 . 1 1 8 8 GLU HG3 H 1 2.281 0.005 . 2 . . . . 8 GLU HG* . 11005 1 54 . 1 1 9 9 ALA H H 1 8.084 0.005 . 1 . . . . 9 ALA H . 11005 1 55 . 1 1 9 9 ALA HA H 1 4.152 0.005 . 1 . . . . 9 ALA HA . 11005 1 56 . 1 1 9 9 ALA HB1 H 1 1.456 0.005 . 1 . . . . 9 ALA HB . 11005 1 57 . 1 1 9 9 ALA HB2 H 1 1.456 0.005 . 1 . . . . 9 ALA HB . 11005 1 58 . 1 1 9 9 ALA HB3 H 1 1.456 0.005 . 1 . . . . 9 ALA HB . 11005 1 59 . 1 1 10 10 LEU H H 1 7.932 0.005 . 1 . . . . 10 LEU H . 11005 1 60 . 1 1 10 10 LEU HA H 1 4.133 0.005 . 1 . . . . 10 LEU HA . 11005 1 61 . 1 1 10 10 LEU HB2 H 1 1.768 0.005 . 2 . . . . 10 LEU HB* . 11005 1 62 . 1 1 10 10 LEU HB3 H 1 1.714 0.005 . 2 . . . . 10 LEU HB* . 11005 1 63 . 1 1 10 10 LEU HG H 1 1.574 0.005 . 1 . . . . 10 LEU HG . 11005 1 64 . 1 1 10 10 LEU HD11 H 1 0.885 0.005 . 2 . . . . 10 LEU HD* . 11005 1 65 . 1 1 10 10 LEU HD12 H 1 0.885 0.005 . 2 . . . . 10 LEU HD* . 11005 1 66 . 1 1 10 10 LEU HD13 H 1 0.885 0.005 . 2 . . . . 10 LEU HD* . 11005 1 67 . 1 1 10 10 LEU HD21 H 1 0.861 0.005 . 2 . . . . 10 LEU HD* . 11005 1 68 . 1 1 10 10 LEU HD22 H 1 0.861 0.005 . 2 . . . . 10 LEU HD* . 11005 1 69 . 1 1 10 10 LEU HD23 H 1 0.861 0.005 . 2 . . . . 10 LEU HD* . 11005 1 70 . 1 1 11 11 ALA H H 1 7.963 0.005 . 1 . . . . 11 ALA H . 11005 1 71 . 1 1 11 11 ALA HA H 1 4.193 0.005 . 1 . . . . 11 ALA HA . 11005 1 72 . 1 1 11 11 ALA HB1 H 1 1.448 0.005 . 1 . . . . 11 ALA HB . 11005 1 73 . 1 1 11 11 ALA HB2 H 1 1.448 0.005 . 1 . . . . 11 ALA HB . 11005 1 74 . 1 1 11 11 ALA HB3 H 1 1.448 0.005 . 1 . . . . 11 ALA HB . 11005 1 75 . 1 1 12 12 LYS H H 1 8.140 0.005 . 1 . . . . 12 LYS H . 11005 1 76 . 1 1 12 12 LYS HA H 1 4.091 0.005 . 1 . . . . 12 LYS HA . 11005 1 77 . 1 1 12 12 LYS HB2 H 1 1.871 0.005 . 1 . . . . 12 LYS HB* . 11005 1 78 . 1 1 12 12 LYS HB3 H 1 1.871 0.005 . 1 . . . . 12 LYS HB* . 11005 1 79 . 1 1 12 12 LYS HG2 H 1 1.548 0.005 . 2 . . . . 12 LYS HG* . 11005 1 80 . 1 1 12 12 LYS HG3 H 1 1.417 0.005 . 2 . . . . 12 LYS HG* . 11005 1 81 . 1 1 12 12 LYS HD2 H 1 1.652 0.005 . 1 . . . . 12 LYS HD* . 11005 1 82 . 1 1 12 12 LYS HD3 H 1 1.652 0.005 . 1 . . . . 12 LYS HD* . 11005 1 83 . 1 1 12 12 LYS HE2 H 1 2.942 0.005 . 1 . . . . 12 LYS HE* . 11005 1 84 . 1 1 12 12 LYS HE3 H 1 2.942 0.005 . 1 . . . . 12 LYS HE* . 11005 1 85 . 1 1 12 12 LYS HZ1 H 1 7.607 0.005 . 1 . . . . 12 LYS HZ . 11005 1 86 . 1 1 12 12 LYS HZ2 H 1 7.607 0.005 . 1 . . . . 12 LYS HZ . 11005 1 87 . 1 1 12 12 LYS HZ3 H 1 7.607 0.005 . 1 . . . . 12 LYS HZ . 11005 1 88 . 1 1 13 13 GLU H H 1 8.072 0.005 . 1 . . . . 13 GLU H . 11005 1 89 . 1 1 13 13 GLU HA H 1 4.181 0.005 . 1 . . . . 13 GLU HA . 11005 1 90 . 1 1 13 13 GLU HB2 H 1 2.080 0.005 . 1 . . . . 13 GLU HB* . 11005 1 91 . 1 1 13 13 GLU HB3 H 1 2.080 0.005 . 1 . . . . 13 GLU HB* . 11005 1 92 . 1 1 13 13 GLU HG2 H 1 2.400 0.005 . 2 . . . . 13 GLU HG* . 11005 1 93 . 1 1 13 13 GLU HG3 H 1 2.292 0.005 . 2 . . . . 13 GLU HG* . 11005 1 94 . 1 1 14 14 ALA H H 1 8.113 0.005 . 1 . . . . 14 ALA H . 11005 1 95 . 1 1 14 14 ALA HA H 1 4.117 0.005 . 1 . . . . 14 ALA HA . 11005 1 96 . 1 1 14 14 ALA HB1 H 1 1.446 0.005 . 1 . . . . 14 ALA HB . 11005 1 97 . 1 1 14 14 ALA HB2 H 1 1.446 0.005 . 1 . . . . 14 ALA HB . 11005 1 98 . 1 1 14 14 ALA HB3 H 1 1.446 0.005 . 1 . . . . 14 ALA HB . 11005 1 99 . 1 1 15 15 GLN H H 1 8.080 0.005 . 1 . . . . 15 GLN H . 11005 1 100 . 1 1 15 15 GLN HA H 1 4.114 0.005 . 1 . . . . 15 GLN HA . 11005 1 101 . 1 1 15 15 GLN HB2 H 1 2.082 0.005 . 1 . . . . 15 GLN HB* . 11005 1 102 . 1 1 15 15 GLN HB3 H 1 2.082 0.005 . 1 . . . . 15 GLN HB* . 11005 1 103 . 1 1 15 15 GLN HG2 H 1 2.454 0.005 . 2 . . . . 15 GLN HG* . 11005 1 104 . 1 1 15 15 GLN HG3 H 1 2.379 0.005 . 2 . . . . 15 GLN HG* . 11005 1 105 . 1 1 15 15 GLN HE21 H 1 7.560 0.005 . 2 . . . . 15 GLN HE2* . 11005 1 106 . 1 1 15 15 GLN HE22 H 1 6.924 0.005 . 2 . . . . 15 GLN HE2* . 11005 1 107 . 1 1 16 16 ALA H H 1 8.018 0.005 . 1 . . . . 16 ALA H . 11005 1 108 . 1 1 16 16 ALA HA H 1 4.187 0.005 . 1 . . . . 16 ALA HA . 11005 1 109 . 1 1 16 16 ALA HB1 H 1 1.435 0.005 . 1 . . . . 16 ALA HB . 11005 1 110 . 1 1 16 16 ALA HB2 H 1 1.435 0.005 . 1 . . . . 16 ALA HB . 11005 1 111 . 1 1 16 16 ALA HB3 H 1 1.435 0.005 . 1 . . . . 16 ALA HB . 11005 1 112 . 1 1 17 17 ARG H H 1 7.990 0.005 . 1 . . . . 17 ARG H . 11005 1 113 . 1 1 17 17 ARG HA H 1 4.199 0.005 . 1 . . . . 17 ARG HA . 11005 1 114 . 1 1 17 17 ARG HB2 H 1 1.838 0.005 . 1 . . . . 17 ARG HB* . 11005 1 115 . 1 1 17 17 ARG HB3 H 1 1.838 0.005 . 1 . . . . 17 ARG HB* . 11005 1 116 . 1 1 17 17 ARG HG2 H 1 1.710 0.005 . 2 . . . . 17 ARG HG* . 11005 1 117 . 1 1 17 17 ARG HG3 H 1 1.626 0.005 . 2 . . . . 17 ARG HG* . 11005 1 118 . 1 1 17 17 ARG HD2 H 1 3.176 0.005 . 1 . . . . 17 ARG HD* . 11005 1 119 . 1 1 17 17 ARG HD3 H 1 3.176 0.005 . 1 . . . . 17 ARG HD* . 11005 1 120 . 1 1 17 17 ARG HE H 1 7.332 0.005 . 1 . . . . 17 ARG HE . 11005 1 121 . 1 1 17 17 ARG HH11 H 1 6.930 0.005 . 4 . . . . 17 ARG HH* . 11005 1 122 . 1 1 17 17 ARG HH12 H 1 6.930 0.005 . 4 . . . . 17 ARG HH* . 11005 1 123 . 1 1 17 17 ARG HH21 H 1 6.492 0.005 . 4 . . . . 17 ARG HH* . 11005 1 124 . 1 1 17 17 ARG HH22 H 1 6.492 0.005 . 4 . . . . 17 ARG HH* . 11005 1 125 . 1 1 18 18 ALA H H 1 7.917 0.005 . 1 . . . . 18 ALA H . 11005 1 126 . 1 1 18 18 ALA HA H 1 4.187 0.005 . 1 . . . . 18 ALA HA . 11005 1 127 . 1 1 18 18 ALA HB1 H 1 1.404 0.005 . 1 . . . . 18 ALA HB . 11005 1 128 . 1 1 18 18 ALA HB2 H 1 1.404 0.005 . 1 . . . . 18 ALA HB . 11005 1 129 . 1 1 18 18 ALA HB3 H 1 1.404 0.005 . 1 . . . . 18 ALA HB . 11005 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 44 11005 1 1 45 11005 1 1 46 11005 1 1 47 11005 1 2 121 11005 1 2 122 11005 1 2 123 11005 1 2 124 11005 1 stop_ save_