################################### # 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 1516 _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 unknown 1 $sample_one . 1516 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 7 7 TRP H H 1 8.33 . . 1 . . . . . . . . 1516 1 2 . 1 1 7 7 TRP HA H 1 4.45 . . 1 . . . . . . . . 1516 1 3 . 1 1 7 7 TRP HB2 H 1 3.19 . . 2 . . . . . . . . 1516 1 4 . 1 1 7 7 TRP HB3 H 1 3.18 . . 2 . . . . . . . . 1516 1 5 . 1 1 14 14 GLU H H 1 7.2 . . 1 . . . . . . . . 1516 1 6 . 1 1 14 14 GLU HA H 1 3.25 . . 1 . . . . . . . . 1516 1 7 . 1 1 14 14 GLU HB2 H 1 .5 . . 1 . . . . . . . . 1516 1 8 . 1 1 14 14 GLU HB3 H 1 .5 . . 1 . . . . . . . . 1516 1 9 . 1 1 16 16 MET H H 1 7.99 . . 1 . . . . . . . . 1516 1 10 . 1 1 16 16 MET HA H 1 3.77 . . 1 . . . . . . . . 1516 1 11 . 1 1 16 16 MET HB2 H 1 2.57 . . 1 . . . . . . . . 1516 1 12 . 1 1 16 16 MET HB3 H 1 2.57 . . 1 . . . . . . . . 1516 1 13 . 1 1 16 16 MET HG2 H 1 3.02 . . 1 . . . . . . . . 1516 1 14 . 1 1 16 16 MET HG3 H 1 3.02 . . 1 . . . . . . . . 1516 1 15 . 1 1 16 16 MET HE1 H 1 2.13 . . 1 . . . . . . . . 1516 1 16 . 1 1 16 16 MET HE2 H 1 2.13 . . 1 . . . . . . . . 1516 1 17 . 1 1 16 16 MET HE3 H 1 2.13 . . 1 . . . . . . . . 1516 1 18 . 1 1 17 17 ALA H H 1 8.21 . . 1 . . . . . . . . 1516 1 19 . 1 1 17 17 ALA HA H 1 3.27 . . 1 . . . . . . . . 1516 1 20 . 1 1 17 17 ALA HB1 H 1 .91 . . 1 . . . . . . . . 1516 1 21 . 1 1 17 17 ALA HB2 H 1 .91 . . 1 . . . . . . . . 1516 1 22 . 1 1 17 17 ALA HB3 H 1 .91 . . 1 . . . . . . . . 1516 1 23 . 1 1 25 25 LYS H H 1 8.23 . . 1 . . . . . . . . 1516 1 24 . 1 1 25 25 LYS HA H 1 4.26 . . 1 . . . . . . . . 1516 1 25 . 1 1 25 25 LYS HB2 H 1 1.81 . . 1 . . . . . . . . 1516 1 26 . 1 1 25 25 LYS HB3 H 1 1.81 . . 1 . . . . . . . . 1516 1 27 . 1 1 25 25 LYS HG2 H 1 1.73 . . 2 . . . . . . . . 1516 1 28 . 1 1 25 25 LYS HG3 H 1 1.63 . . 2 . . . . . . . . 1516 1 29 . 1 1 25 25 LYS HE2 H 1 2.94 . . 2 . . . . . . . . 1516 1 30 . 1 1 25 25 LYS HE3 H 1 2.3 . . 2 . . . . . . . . 1516 1 31 . 1 1 35 35 ARG H H 1 8.18 . . 1 . . . . . . . . 1516 1 32 . 1 1 35 35 ARG HA H 1 4.41 . . 1 . . . . . . . . 1516 1 33 . 1 1 35 35 ARG HB2 H 1 1.45 . . 1 . . . . . . . . 1516 1 34 . 1 1 35 35 ARG HB3 H 1 1.45 . . 1 . . . . . . . . 1516 1 35 . 1 1 36 36 PHE H H 1 7.6 . . 1 . . . . . . . . 1516 1 36 . 1 1 36 36 PHE HA H 1 3.22 . . 1 . . . . . . . . 1516 1 37 . 1 1 36 36 PHE HB2 H 1 2.51 . . 2 . . . . . . . . 1516 1 38 . 1 1 36 36 PHE HB3 H 1 2.41 . . 2 . . . . . . . . 1516 1 39 . 1 1 36 36 PHE HD1 H 1 6.12 . . 1 . . . . . . . . 1516 1 40 . 1 1 36 36 PHE HD2 H 1 6.12 . . 1 . . . . . . . . 1516 1 41 . 1 1 36 36 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 1516 1 42 . 1 1 36 36 PHE HE2 H 1 7.38 . . 1 . . . . . . . . 1516 1 43 . 1 1 36 36 PHE HZ H 1 7.13 . . 1 . . . . . . . . 1516 1 44 . 1 1 37 37 GLU H H 1 10.21 . . 1 . . . . . . . . 1516 1 45 . 1 1 37 37 GLU HA H 1 4.12 . . 1 . . . . . . . . 1516 1 46 . 1 1 37 37 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 1516 1 47 . 1 1 37 37 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 1516 1 48 . 1 1 37 37 GLU HG2 H 1 2.55 . . 2 . . . . . . . . 1516 1 49 . 1 1 37 37 GLU HG3 H 1 1.8 . . 2 . . . . . . . . 1516 1 50 . 1 1 42 42 ASP H H 1 8.01 . . 1 . . . . . . . . 1516 1 51 . 1 1 42 42 ASP HA H 1 4.3 . . 1 . . . . . . . . 1516 1 52 . 1 1 42 42 ASP HB2 H 1 2.59 . . 2 . . . . . . . . 1516 1 53 . 1 1 42 42 ASP HB3 H 1 2.54 . . 2 . . . . . . . . 1516 1 54 . 1 1 47 47 LYS H H 1 7.54 . . 1 . . . . . . . . 1516 1 55 . 1 1 47 47 LYS HA H 1 4.52 . . 1 . . . . . . . . 1516 1 56 . 1 1 68 68 GLU H H 1 8.52 . . 1 . . . . . . . . 1516 1 57 . 1 1 68 68 GLU HA H 1 4.15 . . 1 . . . . . . . . 1516 1 58 . 1 1 68 68 GLU HB2 H 1 1.95 . . 1 . . . . . . . . 1516 1 59 . 1 1 68 68 GLU HB3 H 1 1.95 . . 1 . . . . . . . . 1516 1 60 . 1 1 68 68 GLU HG2 H 1 2.55 . . 2 . . . . . . . . 1516 1 61 . 1 1 68 68 GLU HG3 H 1 2.4 . . 2 . . . . . . . . 1516 1 62 . 1 1 81 81 LYS H H 1 8.16 . . 1 . . . . . . . . 1516 1 63 . 1 1 81 81 LYS HA H 1 4.71 . . 1 . . . . . . . . 1516 1 64 . 1 1 81 81 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 1516 1 65 . 1 1 81 81 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 1516 1 66 . 1 1 81 81 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 1516 1 67 . 1 1 81 81 LYS HG3 H 1 1.39 . . 1 . . . . . . . . 1516 1 68 . 1 1 81 81 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 1516 1 69 . 1 1 81 81 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 1516 1 70 . 1 1 102 102 GLN H H 1 7.59 . . 1 . . . . . . . . 1516 1 71 . 1 1 102 102 GLN HA H 1 4.11 . . 1 . . . . . . . . 1516 1 72 . 1 1 102 102 GLN HB2 H 1 2.22 . . 2 . . . . . . . . 1516 1 73 . 1 1 102 102 GLN HB3 H 1 1.6 . . 2 . . . . . . . . 1516 1 74 . 1 1 102 102 GLN HG2 H 1 2.5 . . 1 . . . . . . . . 1516 1 75 . 1 1 102 102 GLN HG3 H 1 2.5 . . 1 . . . . . . . . 1516 1 76 . 1 1 103 103 ARG H H 1 8.21 . . 1 . . . . . . . . 1516 1 77 . 1 1 103 103 ARG HA H 1 4.24 . . 1 . . . . . . . . 1516 1 78 . 1 1 103 103 ARG HB2 H 1 1.8 . . 2 . . . . . . . . 1516 1 79 . 1 1 103 103 ARG HB3 H 1 1.73 . . 2 . . . . . . . . 1516 1 80 . 1 1 104 104 THR H H 1 8.49 . . 1 . . . . . . . . 1516 1 81 . 1 1 104 104 THR HA H 1 3.98 . . 1 . . . . . . . . 1516 1 82 . 1 1 104 104 THR HB H 1 4.06 . . 1 . . . . . . . . 1516 1 83 . 1 1 104 104 THR HG1 H 1 3.68 . . 1 . . . . . . . . 1516 1 84 . 1 1 104 104 THR HG21 H 1 .96 . . 1 . . . . . . . . 1516 1 85 . 1 1 104 104 THR HG22 H 1 .96 . . 1 . . . . . . . . 1516 1 86 . 1 1 104 104 THR HG23 H 1 .96 . . 1 . . . . . . . . 1516 1 87 . 1 1 109 109 ALA H H 1 7.54 . . 1 . . . . . . . . 1516 1 88 . 1 1 109 109 ALA HA H 1 4.71 . . 1 . . . . . . . . 1516 1 89 . 1 1 109 109 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 1516 1 90 . 1 1 109 109 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 1516 1 91 . 1 1 109 109 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 1516 1 stop_ save_