################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 623 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 623 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 PHE HA H 1 4.302 . . 1 . . . . . . . . 623 1 2 . 1 1 1 1 PHE HB2 H 1 3.22 . . 2 . . . . . . . . 623 1 3 . 1 1 1 1 PHE HB3 H 1 3.198 . . 2 . . . . . . . . 623 1 4 . 1 1 1 1 PHE HD1 H 1 7.263 . . 1 . . . . . . . . 623 1 5 . 1 1 1 1 PHE HD2 H 1 7.263 . . 1 . . . . . . . . 623 1 6 . 1 1 1 1 PHE HE1 H 1 7.385 . . 1 . . . . . . . . 623 1 7 . 1 1 1 1 PHE HE2 H 1 7.385 . . 1 . . . . . . . . 623 1 8 . 1 1 1 1 PHE HZ H 1 7.403 . . 1 . . . . . . . . 623 1 9 . 1 1 2 2 LYS H H 1 8.509 . . 1 . . . . . . . . 623 1 10 . 1 1 2 2 LYS HA H 1 4.36 . . 1 . . . . . . . . 623 1 11 . 1 1 2 2 LYS HB2 H 1 1.77 . . 2 . . . . . . . . 623 1 12 . 1 1 2 2 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 623 1 13 . 1 1 2 2 LYS HG2 H 1 1.396 . . 1 . . . . . . . . 623 1 14 . 1 1 2 2 LYS HG3 H 1 1.396 . . 1 . . . . . . . . 623 1 15 . 1 1 2 2 LYS HD2 H 1 1.672 . . 2 . . . . . . . . 623 1 16 . 1 1 2 2 LYS HD3 H 1 1.61 . . 2 . . . . . . . . 623 1 17 . 1 1 2 2 LYS HE2 H 1 2.973 . . 1 . . . . . . . . 623 1 18 . 1 1 2 2 LYS HE3 H 1 2.973 . . 1 . . . . . . . . 623 1 19 . 1 1 3 3 LEU H H 1 8.449 . . 1 . . . . . . . . 623 1 20 . 1 1 3 3 LEU HA H 1 4.342 . . 1 . . . . . . . . 623 1 21 . 1 1 3 3 LEU HB2 H 1 1.672 . . 2 . . . . . . . . 623 1 22 . 1 1 3 3 LEU HB3 H 1 1.653 . . 2 . . . . . . . . 623 1 23 . 1 1 3 3 LEU HG H 1 1.679 . . 1 . . . . . . . . 623 1 24 . 1 1 3 3 LEU HD11 H 1 .983 . . 2 . . . . . . . . 623 1 25 . 1 1 3 3 LEU HD12 H 1 .983 . . 2 . . . . . . . . 623 1 26 . 1 1 3 3 LEU HD13 H 1 .983 . . 2 . . . . . . . . 623 1 27 . 1 1 3 3 LEU HD21 H 1 .943 . . 2 . . . . . . . . 623 1 28 . 1 1 3 3 LEU HD22 H 1 .943 . . 2 . . . . . . . . 623 1 29 . 1 1 3 3 LEU HD23 H 1 .943 . . 2 . . . . . . . . 623 1 30 . 1 1 4 4 GLY H H 1 8.518 . . 1 . . . . . . . . 623 1 31 . 1 1 4 4 GLY HA2 H 1 3.983 . . 1 . . . . . . . . 623 1 32 . 1 1 4 4 GLY HA3 H 1 3.983 . . 1 . . . . . . . . 623 1 33 . 1 1 5 5 GLY H H 1 8.3 . . 1 . . . . . . . . 623 1 34 . 1 1 5 5 GLY HA2 H 1 4.002 . . 2 . . . . . . . . 623 1 35 . 1 1 5 5 GLY HA3 H 1 3.944 . . 2 . . . . . . . . 623 1 36 . 1 1 6 6 ARG H H 1 8.342 . . 1 . . . . . . . . 623 1 37 . 1 1 6 6 ARG HA H 1 4.32 . . 1 . . . . . . . . 623 1 38 . 1 1 6 6 ARG HB2 H 1 1.85 . . 2 . . . . . . . . 623 1 39 . 1 1 6 6 ARG HB3 H 1 1.78 . . 2 . . . . . . . . 623 1 40 . 1 1 6 6 ARG HG2 H 1 1.686 . . 2 . . . . . . . . 623 1 41 . 1 1 6 6 ARG HG3 H 1 1.671 . . 2 . . . . . . . . 623 1 42 . 1 1 6 6 ARG HD2 H 1 3.2 . . 1 . . . . . . . . 623 1 43 . 1 1 6 6 ARG HD3 H 1 3.2 . . 1 . . . . . . . . 623 1 44 . 1 1 6 6 ARG HE H 1 7.176 . . 1 . . . . . . . . 623 1 45 . 1 1 7 7 ASP H H 1 8.588 . . 1 . . . . . . . . 623 1 46 . 1 1 7 7 ASP HA H 1 4.655 . . 1 . . . . . . . . 623 1 47 . 1 1 7 7 ASP HB2 H 1 2.969 . . 2 . . . . . . . . 623 1 48 . 1 1 7 7 ASP HB3 H 1 2.835 . . 2 . . . . . . . . 623 1 49 . 1 1 8 8 SER H H 1 8.316 . . 1 . . . . . . . . 623 1 50 . 1 1 8 8 SER HA H 1 4.444 . . 1 . . . . . . . . 623 1 51 . 1 1 8 8 SER HB2 H 1 3.881 . . 2 . . . . . . . . 623 1 52 . 1 1 8 8 SER HB3 H 1 3.847 . . 2 . . . . . . . . 623 1 53 . 1 1 9 9 ARG H H 1 8.381 . . 1 . . . . . . . . 623 1 54 . 1 1 9 9 ARG HA H 1 4.4 . . 1 . . . . . . . . 623 1 55 . 1 1 9 9 ARG HB2 H 1 1.82 . . 2 . . . . . . . . 623 1 56 . 1 1 9 9 ARG HB3 H 1 1.77 . . 2 . . . . . . . . 623 1 57 . 1 1 9 9 ARG HG2 H 1 1.648 . . 1 . . . . . . . . 623 1 58 . 1 1 9 9 ARG HG3 H 1 1.648 . . 1 . . . . . . . . 623 1 59 . 1 1 9 9 ARG HD2 H 1 3.208 . . 1 . . . . . . . . 623 1 60 . 1 1 9 9 ARG HD3 H 1 3.208 . . 1 . . . . . . . . 623 1 61 . 1 1 9 9 ARG HE H 1 7.716 . . 1 . . . . . . . . 623 1 62 . 1 1 10 10 SER H H 1 8.262 . . 1 . . . . . . . . 623 1 63 . 1 1 10 10 SER HA H 1 4.438 . . 1 . . . . . . . . 623 1 64 . 1 1 10 10 SER HB2 H 1 3.881 . . 2 . . . . . . . . 623 1 65 . 1 1 10 10 SER HB3 H 1 3.848 . . 2 . . . . . . . . 623 1 66 . 1 1 11 11 GLY H H 1 8.419 . . 1 . . . . . . . . 623 1 67 . 1 1 11 11 GLY HA2 H 1 4.013 . . 2 . . . . . . . . 623 1 68 . 1 1 11 11 GLY HA3 H 1 3.991 . . 2 . . . . . . . . 623 1 69 . 1 1 12 12 SER H H 1 8.221 . . 1 . . . . . . . . 623 1 70 . 1 1 12 12 SER HA H 1 4.785 . . 1 . . . . . . . . 623 1 71 . 1 1 12 12 SER HB2 H 1 3.872 . . 2 . . . . . . . . 623 1 72 . 1 1 12 12 SER HB3 H 1 3.84 . . 2 . . . . . . . . 623 1 73 . 1 1 13 13 PRO HA H 1 4.463 . . 1 . . . . . . . . 623 1 74 . 1 1 13 13 PRO HB2 H 1 2.301 . . 2 . . . . . . . . 623 1 75 . 1 1 13 13 PRO HB3 H 1 1.938 . . 2 . . . . . . . . 623 1 76 . 1 1 13 13 PRO HG2 H 1 2.03 . . 1 . . . . . . . . 623 1 77 . 1 1 13 13 PRO HG3 H 1 2.03 . . 1 . . . . . . . . 623 1 78 . 1 1 13 13 PRO HD2 H 1 3.847 . . 2 . . . . . . . . 623 1 79 . 1 1 13 13 PRO HD3 H 1 3.734 . . 2 . . . . . . . . 623 1 80 . 1 1 14 14 MET H H 1 8.359 . . 1 . . . . . . . . 623 1 81 . 1 1 14 14 MET HA H 1 4.42 . . 1 . . . . . . . . 623 1 82 . 1 1 14 14 MET HB2 H 1 2.074 . . 2 . . . . . . . . 623 1 83 . 1 1 14 14 MET HB3 H 1 1.955 . . 2 . . . . . . . . 623 1 84 . 1 1 14 14 MET HG2 H 1 2.616 . . 2 . . . . . . . . 623 1 85 . 1 1 14 14 MET HG3 H 1 2.572 . . 2 . . . . . . . . 623 1 86 . 1 1 14 14 MET HE1 H 1 2.112 . . 1 . . . . . . . . 623 1 87 . 1 1 14 14 MET HE2 H 1 2.112 . . 1 . . . . . . . . 623 1 88 . 1 1 14 14 MET HE3 H 1 2.112 . . 1 . . . . . . . . 623 1 89 . 1 1 15 15 ALA H H 1 8.225 . . 1 . . . . . . . . 623 1 90 . 1 1 15 15 ALA HA H 1 4.31 . . 1 . . . . . . . . 623 1 91 . 1 1 15 15 ALA HB1 H 1 1.395 . . 1 . . . . . . . . 623 1 92 . 1 1 15 15 ALA HB2 H 1 1.395 . . 1 . . . . . . . . 623 1 93 . 1 1 15 15 ALA HB3 H 1 1.395 . . 1 . . . . . . . . 623 1 94 . 1 1 16 16 ARG H H 1 8.446 . . 1 . . . . . . . . 623 1 95 . 1 1 16 16 ARG HA H 1 4.332 . . 1 . . . . . . . . 623 1 96 . 1 1 16 16 ARG HB2 H 1 1.76 . . 2 . . . . . . . . 623 1 97 . 1 1 16 16 ARG HB3 H 1 1.7 . . 2 . . . . . . . . 623 1 98 . 1 1 16 16 ARG HG2 H 1 1.686 . . 2 . . . . . . . . 623 1 99 . 1 1 16 16 ARG HG3 H 1 1.671 . . 2 . . . . . . . . 623 1 100 . 1 1 16 16 ARG HD2 H 1 3.218 . . 1 . . . . . . . . 623 1 101 . 1 1 16 16 ARG HD3 H 1 3.218 . . 1 . . . . . . . . 623 1 102 . 1 1 16 16 ARG HE H 1 7.176 . . 1 . . . . . . . . 623 1 103 . 1 1 17 17 ARG H H 1 8.277 . . 1 . . . . . . . . 623 1 104 . 1 1 17 17 ARG HA H 1 4.377 . . 1 . . . . . . . . 623 1 105 . 1 1 17 17 ARG HB2 H 1 1.78 . . 2 . . . . . . . . 623 1 106 . 1 1 17 17 ARG HB3 H 1 1.69 . . 2 . . . . . . . . 623 1 107 . 1 1 17 17 ARG HG2 H 1 1.686 . . 2 . . . . . . . . 623 1 108 . 1 1 17 17 ARG HG3 H 1 1.671 . . 2 . . . . . . . . 623 1 109 . 1 1 17 17 ARG HD2 H 1 3.218 . . 1 . . . . . . . . 623 1 110 . 1 1 17 17 ARG HD3 H 1 3.218 . . 1 . . . . . . . . 623 1 111 . 1 1 17 17 ARG HE H 1 7.176 . . 1 . . . . . . . . 623 1 stop_ save_