################################### # 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 26050 _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' . . . 26050 1 2 '2D 1H-1H NOESY' . . . 26050 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 ASP HA H 1 4.548 0.005 . 1 . . . A 1 ASP HA . 26050 1 2 . 1 1 1 1 ASP HB2 H 1 2.753 0.000 . 2 . . . A 1 ASP HB2 . 26050 1 3 . 1 1 1 1 ASP HB3 H 1 2.753 0.000 . 2 . . . A 1 ASP HB3 . 26050 1 4 . 1 1 1 1 ASP H H 1 8.396 0.002 . 1 . . . A 1 ASP H1 . 26050 1 5 . 1 1 2 2 ARG H H 1 8.220 0.001 . 1 . . . A 2 ARG H . 26050 1 6 . 1 1 2 2 ARG HA H 1 4.362 0.004 . 1 . . . A 2 ARG HA . 26050 1 7 . 1 1 2 2 ARG HB2 H 1 1.890 0.003 . 2 . . . A 2 ARG HB2 . 26050 1 8 . 1 1 2 2 ARG HB3 H 1 1.757 0.002 . 2 . . . A 2 ARG HB3 . 26050 1 9 . 1 1 2 2 ARG HG2 H 1 1.679 0.000 . 4 . . . A 2 ARG HG2 . 26050 1 10 . 1 1 2 2 ARG HG3 H 1 1.679 0.000 . 4 . . . A 2 ARG HG3 . 26050 1 11 . 1 1 3 3 GLN H H 1 8.393 0.006 . 1 . . . A 3 GLN H . 26050 1 12 . 1 1 3 3 GLN HA H 1 4.206 0.002 . 1 . . . A 3 GLN HA . 26050 1 13 . 1 1 3 3 GLN HB2 H 1 1.970 0.005 . 2 . . . A 3 GLN HB2 . 26050 1 14 . 1 1 3 3 GLN HB3 H 1 1.970 0.005 . 2 . . . A 3 GLN HB3 . 26050 1 15 . 1 1 3 3 GLN HG2 H 1 2.261 0.000 . 4 . . . A 3 GLN HG2 . 26050 1 16 . 1 1 3 3 GLN HG3 H 1 2.261 0.000 . 4 . . . A 3 GLN HG3 . 26050 1 17 . 1 1 4 4 ILE H H 1 8.120 0.002 . 1 . . . A 4 ILE H . 26050 1 18 . 1 1 4 4 ILE HA H 1 4.035 0.000 . 1 . . . A 4 ILE HA . 26050 1 19 . 1 1 4 4 ILE HB H 1 1.814 0.002 . 1 . . . A 4 ILE HB . 26050 1 20 . 1 1 4 4 ILE HG12 H 1 1.436 0.000 . 2 . . . A 4 ILE HG12 . 26050 1 21 . 1 1 4 4 ILE HG21 H 1 1.143 0.000 . 2 . . . A 4 ILE HG21 . 26050 1 22 . 1 1 4 4 ILE HG22 H 1 1.143 0.000 . 2 . . . A 4 ILE HG22 . 26050 1 23 . 1 1 4 4 ILE HG23 H 1 1.143 0.000 . 2 . . . A 4 ILE HG23 . 26050 1 24 . 1 1 4 4 ILE HD11 H 1 0.838 0.003 . 1 . . . A 4 ILE HD11 . 26050 1 25 . 1 1 4 4 ILE HD12 H 1 0.838 0.003 . 1 . . . A 4 ILE HD12 . 26050 1 26 . 1 1 4 4 ILE HD13 H 1 0.838 0.003 . 1 . . . A 4 ILE HD13 . 26050 1 27 . 1 1 5 5 LYS H H 1 8.281 0.002 . 1 . . . A 5 LYS H . 26050 1 28 . 1 1 5 5 LYS HA H 1 4.199 0.001 . 1 . . . A 5 LYS HA . 26050 1 29 . 1 1 5 5 LYS HB2 H 1 1.619 0.000 . 2 . . . A 5 LYS HB2 . 26050 1 30 . 1 1 5 5 LYS HB3 H 1 1.619 0.000 . 2 . . . A 5 LYS HB3 . 26050 1 31 . 1 1 5 5 LYS HG2 H 1 1.296 0.000 . 4 . . . A 5 LYS HG2 . 26050 1 32 . 1 1 5 5 LYS HG3 H 1 1.296 0.000 . 4 . . . A 5 LYS HG3 . 26050 1 33 . 1 1 5 5 LYS HD2 H 1 1.484 0.000 . 4 . . . A 5 LYS HD2 . 26050 1 34 . 1 1 5 5 LYS HD3 H 1 1.484 0.000 . 4 . . . A 5 LYS HD3 . 26050 1 35 . 1 1 6 6 ILE H H 1 8.043 0.001 . 1 . . . A 6 ILE H . 26050 1 36 . 1 1 6 6 ILE HA H 1 4.012 0.002 . 1 . . . A 6 ILE HA . 26050 1 37 . 1 1 6 6 ILE HB H 1 1.730 0.002 . 1 . . . A 6 ILE HB . 26050 1 38 . 1 1 6 6 ILE HG12 H 1 1.393 0.000 . 2 . . . A 6 ILE HG12 . 26050 1 39 . 1 1 6 6 ILE HG21 H 1 1.083 0.004 . 2 . . . A 6 ILE HG21 . 26050 1 40 . 1 1 6 6 ILE HG22 H 1 1.083 0.004 . 2 . . . A 6 ILE HG22 . 26050 1 41 . 1 1 6 6 ILE HG23 H 1 1.083 0.004 . 2 . . . A 6 ILE HG23 . 26050 1 42 . 1 1 6 6 ILE HD11 H 1 0.752 0.000 . 1 . . . A 6 ILE HD11 . 26050 1 43 . 1 1 6 6 ILE HD12 H 1 0.752 0.000 . 1 . . . A 6 ILE HD12 . 26050 1 44 . 1 1 6 6 ILE HD13 H 1 0.752 0.000 . 1 . . . A 6 ILE HD13 . 26050 1 45 . 1 1 7 7 TRP H H 1 8.206 0.003 . 1 . . . A 7 TRP H . 26050 1 46 . 1 1 7 7 TRP HA H 1 4.544 0.002 . 1 . . . A 7 TRP HA . 26050 1 47 . 1 1 7 7 TRP HB2 H 1 3.163 0.006 . 2 . . . A 7 TRP HB2 . 26050 1 48 . 1 1 7 7 TRP HB3 H 1 3.163 0.006 . 2 . . . A 7 TRP HB3 . 26050 1 49 . 1 1 7 7 TRP HD1 H 1 7.086 0.001 . 4 . . . A 7 TRP HD1 . 26050 1 50 . 1 1 7 7 TRP HE3 H 1 7.436 0.002 . 4 . . . A 7 TRP HE3 . 26050 1 51 . 1 1 8 8 PHE H H 1 8.110 0.002 . 1 . . . A 8 PHE H . 26050 1 52 . 1 1 8 8 PHE HA H 1 4.366 0.001 . 1 . . . A 8 PHE HA . 26050 1 53 . 1 1 8 8 PHE HB2 H 1 2.971 0.000 . 2 . . . A 8 PHE HB2 . 26050 1 54 . 1 1 8 8 PHE HB3 H 1 2.971 0.000 . 2 . . . A 8 PHE HB3 . 26050 1 55 . 1 1 8 8 PHE HD1 H 1 7.172 0.000 . 3 . . . A 8 PHE HD1 . 26050 1 56 . 1 1 8 8 PHE HD2 H 1 7.172 0.000 . 3 . . . A 8 PHE HD2 . 26050 1 57 . 1 1 8 8 PHE HE1 H 1 7.287 0.003 . 3 . . . A 8 PHE HE1 . 26050 1 58 . 1 1 8 8 PHE HE2 H 1 7.287 0.003 . 3 . . . A 8 PHE HE2 . 26050 1 59 . 1 1 9 9 GLN H H 1 8.210 0.004 . 1 . . . A 9 GLN H . 26050 1 60 . 1 1 9 9 GLN HA H 1 4.043 0.002 . 1 . . . A 9 GLN HA . 26050 1 61 . 1 1 9 9 GLN HB2 H 1 1.889 0.003 . 2 . . . A 9 GLN HB2 . 26050 1 62 . 1 1 9 9 GLN HB3 H 1 1.889 0.003 . 2 . . . A 9 GLN HB3 . 26050 1 63 . 1 1 9 9 GLN HG2 H 1 2.199 0.000 . 4 . . . A 9 GLN HG2 . 26050 1 64 . 1 1 9 9 GLN HG3 H 1 2.199 0.000 . 4 . . . A 9 GLN HG3 . 26050 1 65 . 1 1 9 9 GLN HE21 H 1 7.504 0.001 . 2 . . . A 9 GLN HE21 . 26050 1 66 . 1 1 10 10 ASN H H 1 8.388 0.000 . 1 . . . A 10 ASN H . 26050 1 67 . 1 1 10 10 ASN HA H 1 4.549 0.000 . 1 . . . A 10 ASN HA . 26050 1 68 . 1 1 10 10 ASN HB2 H 1 2.772 0.002 . 2 . . . A 10 ASN HB2 . 26050 1 69 . 1 1 10 10 ASN HB3 H 1 2.772 0.002 . 2 . . . A 10 ASN HB3 . 26050 1 70 . 1 1 10 10 ASN HD21 H 1 7.651 0.003 . 2 . . . A 10 ASN HD21 . 26050 1 71 . 1 1 10 10 ASN HD22 H 1 6.949 0.001 . 2 . . . A 10 ASN HD22 . 26050 1 72 . 1 1 11 11 ARG H H 1 8.167 0.003 . 1 . . . A 11 ARG H . 26050 1 73 . 1 1 11 11 ARG HA H 1 4.186 0.000 . 2 . . . A 11 ARG HA . 26050 1 74 . 1 1 11 11 ARG HB2 H 1 1.877 0.000 . 2 . . . A 11 ARG HB2 . 26050 1 75 . 1 1 11 11 ARG HB3 H 1 1.877 0.000 . 2 . . . A 11 ARG HB3 . 26050 1 76 . 1 1 11 11 ARG HG2 H 1 1.665 0.000 . 4 . . . A 11 ARG HG2 . 26050 1 77 . 1 1 11 11 ARG HG3 H 1 1.665 0.000 . 4 . . . A 11 ARG HG3 . 26050 1 78 . 1 1 12 12 ARG H H 1 8.225 0.004 . 1 . . . A 12 ARG H . 26050 1 79 . 1 1 12 12 ARG HA H 1 4.177 0.001 . 1 . . . A 12 ARG HA . 26050 1 80 . 1 1 12 12 ARG HB2 H 1 1.724 0.000 . 2 . . . A 12 ARG HB2 . 26050 1 81 . 1 1 12 12 ARG HB3 H 1 1.724 0.000 . 2 . . . A 12 ARG HB3 . 26050 1 82 . 1 1 12 12 ARG HG2 H 1 1.675 0.002 . 4 . . . A 12 ARG HG2 . 26050 1 83 . 1 1 12 12 ARG HG3 H 1 1.675 0.002 . 4 . . . A 12 ARG HG3 . 26050 1 84 . 1 1 13 13 MET H H 1 8.330 0.003 . 1 . . . A 13 MET H . 26050 1 85 . 1 1 13 13 MET HA H 1 4.479 0.001 . 1 . . . A 13 MET HA . 26050 1 86 . 1 1 13 13 MET HB2 H 1 1.986 0.000 . 2 . . . A 13 MET HB2 . 26050 1 87 . 1 1 13 13 MET HB3 H 1 1.986 0.000 . 2 . . . A 13 MET HB3 . 26050 1 88 . 1 1 13 13 MET HG2 H 1 2.609 0.001 . 2 . . . A 13 MET HG2 . 26050 1 89 . 1 1 13 13 MET HG3 H 1 2.609 0.001 . 2 . . . A 13 MET HG3 . 26050 1 90 . 1 1 14 14 LYS H H 1 8.510 0.001 . 1 . . . A 14 LYS H . 26050 1 91 . 1 1 14 14 LYS HA H 1 4.201 0.005 . 1 . . . A 14 LYS HA . 26050 1 92 . 1 1 14 14 LYS HB2 H 1 1.837 0.000 . 2 . . . A 14 LYS HB2 . 26050 1 93 . 1 1 14 14 LYS HB3 H 1 1.837 0.000 . 2 . . . A 14 LYS HB3 . 26050 1 94 . 1 1 14 14 LYS HG2 H 1 1.591 0.000 . 4 . . . A 14 LYS HG2 . 26050 1 95 . 1 1 14 14 LYS HG3 H 1 1.591 0.000 . 4 . . . A 14 LYS HG3 . 26050 1 96 . 1 1 14 14 LYS HD2 H 1 1.735 0.000 . 4 . . . A 14 LYS HD2 . 26050 1 97 . 1 1 14 14 LYS HD3 H 1 1.735 0.000 . 4 . . . A 14 LYS HD3 . 26050 1 98 . 1 1 15 15 TRP H H 1 8.163 0.002 . 1 . . . A 15 TRP H . 26050 1 99 . 1 1 15 15 TRP HA H 1 4.551 0.004 . 1 . . . A 15 TRP HA . 26050 1 100 . 1 1 15 15 TRP HB2 H 1 3.184 0.000 . 2 . . . A 15 TRP HB2 . 26050 1 101 . 1 1 15 15 TRP HB3 H 1 3.184 0.000 . 2 . . . A 15 TRP HB3 . 26050 1 102 . 1 1 15 15 TRP HD1 H 1 7.169 0.004 . 4 . . . A 15 TRP HD1 . 26050 1 103 . 1 1 15 15 TRP HE3 H 1 7.533 0.001 . 4 . . . A 15 TRP HE3 . 26050 1 104 . 1 1 16 16 LYS H H 1 7.992 0.003 . 1 . . . A 16 LYS H . 26050 1 105 . 1 1 16 16 LYS HA H 1 4.142 0.002 . 1 . . . A 16 LYS HA . 26050 1 106 . 1 1 16 16 LYS HB2 H 1 1.655 0.000 . 2 . . . A 16 LYS HB2 . 26050 1 107 . 1 1 16 16 LYS HB3 H 1 1.655 0.000 . 2 . . . A 16 LYS HB3 . 26050 1 108 . 1 1 16 16 LYS HD2 H 1 1.548 0.000 . 4 . . . A 16 LYS HD2 . 26050 1 109 . 1 1 16 16 LYS HD3 H 1 1.548 0.000 . 4 . . . A 16 LYS HD3 . 26050 1 110 . 1 1 17 17 LYS HA H 1 4.180 0.000 . 1 . . . A 17 LYS HA . 26050 1 111 . 1 1 17 17 LYS HB2 H 1 1.745 0.000 . 2 . . . A 17 LYS HB2 . 26050 1 112 . 1 1 17 17 LYS HB3 H 1 1.745 0.000 . 2 . . . A 17 LYS HB3 . 26050 1 113 . 1 1 17 17 LYS HG2 H 1 1.500 0.000 . 4 . . . A 17 LYS HG2 . 26050 1 114 . 1 1 17 17 LYS HG3 H 1 1.500 0.000 . 4 . . . A 17 LYS HG3 . 26050 1 115 . 1 1 17 17 LYS HD2 H 1 1.645 0.000 . 4 . . . A 17 LYS HD2 . 26050 1 116 . 1 1 17 17 LYS HD3 H 1 1.645 0.000 . 4 . . . A 17 LYS HD3 . 26050 1 stop_ save_