################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7214 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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_1 isotropic 7214 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 4.30 0.02 . 1 . . . . 1 PHE HA . 7214 1 2 . 1 1 1 1 PHE HB3 H 1 3.21 0.02 . 1 . . . . 1 PHE HB3 . 7214 1 3 . 1 1 1 1 PHE HD1 H 1 7.29 0.02 . 1 . . . . 1 PHE HD1 . 7214 1 4 . 1 1 1 1 PHE HE1 H 1 7.40 0.02 . 1 . . . . 1 PHE HE1 . 7214 1 5 . 1 1 2 2 GLY H H 1 8.84 0.02 . 1 . . . . 2 GLY H . 7214 1 6 . 1 1 2 2 GLY HA2 H 1 3.86 0.02 . 2 . . . . 2 GLY HA2 . 7214 1 7 . 1 1 2 2 GLY HA3 H 1 3.99 0.02 . 2 . . . . 2 GLY HA3 . 7214 1 8 . 1 1 3 3 GLY H H 1 8.35 0.02 . 1 . . . . 3 GLY H . 7214 1 9 . 1 1 3 3 GLY HA3 H 1 3.98 0.02 . 1 . . . . 3 GLY HA3 . 7214 1 10 . 1 1 4 4 VAL H H 1 8.21 0.02 . 1 . . . . 4 VAL H . 7214 1 11 . 1 1 4 4 VAL HA H 1 4.17 0.02 . 1 . . . . 4 VAL HA . 7214 1 12 . 1 1 4 4 VAL HB H 1 2.11 0.02 . 1 . . . . 4 VAL HB . 7214 1 13 . 1 1 4 4 VAL HG11 H 1 0.94 0.02 . 1 . . . . 4 VAL HG1 . 7214 1 14 . 1 1 4 4 VAL HG12 H 1 0.94 0.02 . 1 . . . . 4 VAL HG1 . 7214 1 15 . 1 1 4 4 VAL HG13 H 1 0.94 0.02 . 1 . . . . 4 VAL HG1 . 7214 1 16 . 1 1 5 5 SER H H 1 8.64 0.02 . 1 . . . . 5 SER H . 7214 1 17 . 1 1 5 5 SER HA H 1 4.47 0.02 . 1 . . . . 5 SER HA . 7214 1 18 . 1 1 5 5 SER HB2 H 1 3.85 0.02 . 2 . . . . 5 SER HB2 . 7214 1 19 . 1 1 5 5 SER HB3 H 1 3.89 0.02 . 2 . . . . 5 SER HB3 . 7214 1 20 . 1 1 6 6 ASP H H 1 8.49 0.02 . 1 . . . . 6 ASP H . 7214 1 21 . 1 1 6 6 ASP HA H 1 4.58 0.02 . 1 . . . . 6 ASP HA . 7214 1 22 . 1 1 6 6 ASP HB2 H 1 2.65 0.02 . 2 . . . . 6 ASP HB2 . 7214 1 23 . 1 1 6 6 ASP HB3 H 1 2.72 0.02 . 2 . . . . 6 ASP HB3 . 7214 1 24 . 1 1 7 7 GLU H H 1 8.36 0.02 . 1 . . . . 7 GLU H . 7214 1 25 . 1 1 7 7 GLU HA H 1 4.21 0.02 . 1 . . . . 7 GLU HA . 7214 1 26 . 1 1 7 7 GLU HB2 H 1 1.89 0.02 . 2 . . . . 7 GLU HB2 . 7214 1 27 . 1 1 7 7 GLU HB3 H 1 2.05 0.02 . 2 . . . . 7 GLU HB3 . 7214 1 28 . 1 1 7 7 GLU HG3 H 1 2.29 0.02 . 1 . . . . 7 GLU HG3 . 7214 1 29 . 1 1 8 8 ASP H H 1 8.41 0.02 . 1 . . . . 8 ASP H . 7214 1 30 . 1 1 8 8 ASP HA H 1 4.61 0.02 . 1 . . . . 8 ASP HA . 7214 1 31 . 1 1 8 8 ASP HB2 H 1 2.64 0.02 . 2 . . . . 8 ASP HB2 . 7214 1 32 . 1 1 8 8 ASP HB3 H 1 2.72 0.02 . 2 . . . . 8 ASP HB3 . 7214 1 33 . 1 1 9 9 VAL H H 1 8.06 0.02 . 1 . . . . 9 VAL H . 7214 1 34 . 1 1 9 9 VAL HA H 1 4.38 0.02 . 1 . . . . 9 VAL HA . 7214 1 35 . 1 1 9 9 VAL HB H 1 2.08 0.02 . 1 . . . . 9 VAL HB . 7214 1 36 . 1 1 9 9 VAL HG11 H 1 0.92 0.02 . 1 . . . . 9 VAL HG1 . 7214 1 37 . 1 1 9 9 VAL HG12 H 1 0.92 0.02 . 1 . . . . 9 VAL HG1 . 7214 1 38 . 1 1 9 9 VAL HG13 H 1 0.92 0.02 . 1 . . . . 9 VAL HG1 . 7214 1 39 . 1 1 9 9 VAL HG21 H 1 0.95 0.02 . 1 . . . . 9 VAL HG2 . 7214 1 40 . 1 1 9 9 VAL HG22 H 1 0.95 0.02 . 1 . . . . 9 VAL HG2 . 7214 1 41 . 1 1 9 9 VAL HG23 H 1 0.95 0.02 . 1 . . . . 9 VAL HG2 . 7214 1 42 . 1 1 10 10 PRO HA H 1 4.37 0.02 . 1 . . . . 10 PRO HA . 7214 1 43 . 1 1 10 10 PRO HB2 H 1 1.81 0.02 . 2 . . . . 10 PRO HB2 . 7214 1 44 . 1 1 10 10 PRO HB3 H 1 2.27 0.02 . 2 . . . . 10 PRO HB3 . 7214 1 45 . 1 1 10 10 PRO HG3 H 1 2.03 0.02 . 1 . . . . 10 PRO HG3 . 7214 1 46 . 1 1 10 10 PRO HD2 H 1 3.68 0.02 . 2 . . . . 10 PRO HD2 . 7214 1 47 . 1 1 10 10 PRO HD3 H 1 3.87 0.02 . 2 . . . . 10 PRO HD3 . 7214 1 48 . 1 1 11 11 SER H H 1 8.38 0.02 . 1 . . . . 11 SER H . 7214 1 49 . 1 1 11 11 SER HA H 1 4.32 0.02 . 1 . . . . 11 SER HA . 7214 1 50 . 1 1 11 11 SER HB2 H 1 3.78 0.02 . 2 . . . . 11 SER HB2 . 7214 1 51 . 1 1 11 11 SER HB3 H 1 3.84 0.02 . 2 . . . . 11 SER HB3 . 7214 1 52 . 1 1 12 12 PHE H H 1 8.26 0.02 . 1 . . . . 12 PHE H . 7214 1 53 . 1 1 12 12 PHE HA H 1 4.53 0.02 . 1 . . . . 12 PHE HA . 7214 1 54 . 1 1 12 12 PHE HB2 H 1 2.98 0.02 . 2 . . . . 12 PHE HB2 . 7214 1 55 . 1 1 12 12 PHE HB3 H 1 3.01 0.02 . 2 . . . . 12 PHE HB3 . 7214 1 56 . 1 1 12 12 PHE HD1 H 1 7.13 0.02 . 1 . . . . 12 PHE HD1 . 7214 1 57 . 1 1 12 12 PHE HE1 H 1 7.27 0.02 . 1 . . . . 12 PHE HE1 . 7214 1 58 . 1 1 12 12 PHE HZ H 1 7.65 0.02 . 1 . . . . 12 PHE HZ . 7214 1 59 . 1 1 13 13 HIS H H 1 8.30 0.02 . 1 . . . . 13 HIS H . 7214 1 60 . 1 1 13 13 HIS HA H 1 4.57 0.02 . 1 . . . . 13 HIS HA . 7214 1 61 . 1 1 13 13 HIS HB2 H 1 3.00 0.02 . 2 . . . . 13 HIS HB2 . 7214 1 62 . 1 1 13 13 HIS HB3 H 1 3.11 0.02 . 2 . . . . 13 HIS HB3 . 7214 1 63 . 1 1 13 13 HIS HD2 H 1 7.13 0.02 . 1 . . . . 13 HIS HD2 . 7214 1 64 . 1 1 13 13 HIS HE1 H 1 8.58 0.02 . 1 . . . . 13 HIS HE1 . 7214 1 65 . 1 1 14 14 PHE H H 1 8.31 0.02 . 1 . . . . 14 PHE H . 7214 1 66 . 1 1 14 14 PHE HA H 1 4.48 0.02 . 1 . . . . 14 PHE HA . 7214 1 67 . 1 1 14 14 PHE HB2 H 1 3.01 0.02 . 2 . . . . 14 PHE HB2 . 7214 1 68 . 1 1 14 14 PHE HB3 H 1 3.05 0.02 . 2 . . . . 14 PHE HB3 . 7214 1 69 . 1 1 14 14 PHE HD1 H 1 7.25 0.02 . 1 . . . . 14 PHE HD1 . 7214 1 70 . 1 1 14 14 PHE HE1 H 1 7.35 0.02 . 1 . . . . 14 PHE HE1 . 7214 1 71 . 1 1 14 14 PHE HZ H 1 7.31 0.02 . 1 . . . . 14 PHE HZ . 7214 1 72 . 1 1 15 15 LYS H H 1 8.28 0.02 . 1 . . . . 15 LYS H . 7214 1 73 . 1 1 15 15 LYS HA H 1 4.55 0.02 . 1 . . . . 15 LYS HA . 7214 1 74 . 1 1 15 15 LYS HB2 H 1 1.62 0.02 . 2 . . . . 15 LYS HB2 . 7214 1 75 . 1 1 15 15 LYS HB3 H 1 1.71 0.02 . 2 . . . . 15 LYS HB3 . 7214 1 76 . 1 1 15 15 LYS HG3 H 1 1.40 0.02 . 1 . . . . 15 LYS HG3 . 7214 1 77 . 1 1 15 15 LYS HD3 H 1 1.65 0.02 . 1 . . . . 15 LYS HD3 . 7214 1 78 . 1 1 15 15 LYS HE3 H 1 2.96 0.02 . 1 . . . . 15 LYS HE3 . 7214 1 79 . 1 1 15 15 LYS HZ1 H 1 7.60 0.02 . 1 . . . . 15 LYS HZ . 7214 1 80 . 1 1 15 15 LYS HZ2 H 1 7.60 0.02 . 1 . . . . 15 LYS HZ . 7214 1 81 . 1 1 15 15 LYS HZ3 H 1 7.60 0.02 . 1 . . . . 15 LYS HZ . 7214 1 82 . 1 1 16 16 PRO HA H 1 4.56 0.02 . 1 . . . . 16 PRO HA . 7214 1 83 . 1 1 16 16 PRO HB2 H 1 1.89 0.02 . 2 . . . . 16 PRO HB2 . 7214 1 84 . 1 1 16 16 PRO HB3 H 1 2.40 0.02 . 2 . . . . 16 PRO HB3 . 7214 1 85 . 1 1 16 16 PRO HG3 H 1 2.03 0.02 . 1 . . . . 16 PRO HG3 . 7214 1 86 . 1 1 16 16 PRO HD2 H 1 3.60 0.02 . 2 . . . . 16 PRO HD2 . 7214 1 87 . 1 1 16 16 PRO HD3 H 1 3.74 0.02 . 2 . . . . 16 PRO HD3 . 7214 1 88 . 1 1 17 17 PRO HA H 1 4.43 0.02 . 1 . . . . 17 PRO HA . 7214 1 89 . 1 1 17 17 PRO HB2 H 1 1.97 0.02 . 2 . . . . 17 PRO HB2 . 7214 1 90 . 1 1 17 17 PRO HB3 H 1 2.33 0.02 . 2 . . . . 17 PRO HB3 . 7214 1 91 . 1 1 17 17 PRO HG3 H 1 2.06 0.02 . 1 . . . . 17 PRO HG3 . 7214 1 92 . 1 1 17 17 PRO HD2 H 1 3.71 0.02 . 2 . . . . 17 PRO HD2 . 7214 1 93 . 1 1 17 17 PRO HD3 H 1 3.83 0.02 . 2 . . . . 17 PRO HD3 . 7214 1 94 . 1 1 18 18 SER H H 1 8.58 0.02 . 1 . . . . 18 SER H . 7214 1 95 . 1 1 18 18 SER HA H 1 4.43 0.02 . 1 . . . . 18 SER HA . 7214 1 96 . 1 1 18 18 SER HB2 H 1 3.86 0.02 . 2 . . . . 18 SER HB2 . 7214 1 97 . 1 1 18 18 SER HB3 H 1 3.92 0.02 . 2 . . . . 18 SER HB3 . 7214 1 98 . 1 1 19 19 SER H H 1 8.53 0.02 . 1 . . . . 19 SER H . 7214 1 99 . 1 1 19 19 SER HA H 1 4.47 0.02 . 1 . . . . 19 SER HA . 7214 1 100 . 1 1 19 19 SER HB2 H 1 3.87 0.02 . 2 . . . . 19 SER HB2 . 7214 1 101 . 1 1 19 19 SER HB3 H 1 3.92 0.02 . 2 . . . . 19 SER HB3 . 7214 1 102 . 1 1 20 20 ARG H H 1 8.45 0.02 . 1 . . . . 20 ARG H . 7214 1 103 . 1 1 20 20 ARG HA H 1 4.31 0.02 . 1 . . . . 20 ARG HA . 7214 1 104 . 1 1 20 20 ARG HB2 H 1 1.76 0.02 . 2 . . . . 20 ARG HB2 . 7214 1 105 . 1 1 20 20 ARG HB3 H 1 1.90 0.02 . 2 . . . . 20 ARG HB3 . 7214 1 106 . 1 1 20 20 ARG HG3 H 1 1.66 0.02 . 1 . . . . 20 ARG HG3 . 7214 1 107 . 1 1 20 20 ARG HD3 H 1 3.21 0.02 . 1 . . . . 20 ARG HD3 . 7214 1 108 . 1 1 20 20 ARG HE H 1 7.25 0.02 . 1 . . . . 20 ARG HE . 7214 1 109 . 1 1 21 21 GLY H H 1 8.48 0.02 . 1 . . . . 21 GLY H . 7214 1 110 . 1 1 21 21 GLY HA3 H 1 3.87 0.02 . 1 . . . . 21 GLY HA3 . 7214 1 stop_ save_