################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6245 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 6245 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 TYR HB2 H 1 3.15 . . . . . . . . . . . 6245 1 2 . 1 1 1 1 TYR HB3 H 1 3.29 . . . . . . . . . . . 6245 1 3 . 1 1 1 1 TYR HD1 H 1 7.24 . . . . . . . . . . . 6245 1 4 . 1 1 1 1 TYR HE1 H 1 6.96 . . . . . . . . . . . 6245 1 5 . 1 1 3 3 GLU HB2 H 1 2.14 . . . . . . . . . . . 6245 1 6 . 1 1 3 3 GLU HB3 H 1 2.20 . . . . . . . . . . . 6245 1 7 . 1 1 4 4 GLY HA2 H 1 4.01 . . . . . . . . . . . 6245 1 8 . 1 1 4 4 GLY HA3 H 1 4.07 . . . . . . . . . . . 6245 1 9 . 1 1 7 7 ILE HG21 H 1 1.00 . . . . . . . . . . . 6245 1 10 . 1 1 7 7 ILE HG22 H 1 1.00 . . . . . . . . . . . 6245 1 11 . 1 1 7 7 ILE HG23 H 1 1.00 . . . . . . . . . . . 6245 1 12 . 1 1 7 7 ILE HG13 H 1 1.30 . . . . . . . . . . . 6245 1 13 . 1 1 7 7 ILE HG12 H 1 1.68 . . . . . . . . . . . 6245 1 14 . 1 1 8 8 SER HB2 H 1 4.01 . . . . . . . . . . . 6245 1 15 . 1 1 8 8 SER HB3 H 1 4.10 . . . . . . . . . . . 6245 1 16 . 1 1 9 9 ASP HB2 H 1 2.87 . . . . . . . . . . . 6245 1 17 . 1 1 9 9 ASP HB3 H 1 3.02 . . . . . . . . . . . 6245 1 18 . 1 1 10 10 TYR HB2 H 1 3.00 . . . . . . . . . . . 6245 1 19 . 1 1 10 10 TYR HB3 H 1 3.02 . . . . . . . . . . . 6245 1 20 . 1 1 10 10 TYR HD1 H 1 7.08 . . . . . . . . . . . 6245 1 21 . 1 1 10 10 TYR HE1 H 1 6.87 . . . . . . . . . . . 6245 1 22 . 1 1 11 11 SER HB2 H 1 4.03 . . . . . . . . . . . 6245 1 23 . 1 1 11 11 SER HB3 H 1 4.17 . . . . . . . . . . . 6245 1 24 . 1 1 12 12 ILE HG21 H 1 1.01 . . . . . . . . . . . 6245 1 25 . 1 1 12 12 ILE HG22 H 1 1.01 . . . . . . . . . . . 6245 1 26 . 1 1 12 12 ILE HG23 H 1 1.01 . . . . . . . . . . . 6245 1 27 . 1 1 12 12 ILE HG13 H 1 1.25 . . . . . . . . . . . 6245 1 28 . 1 1 12 12 ILE HG12 H 1 1.84 . . . . . . . . . . . 6245 1 29 . 1 1 14 14 MET HB2 H 1 2.16 . . . . . . . . . . . 6245 1 30 . 1 1 14 14 MET HB3 H 1 2.20 . . . . . . . . . . . 6245 1 31 . 1 1 15 15 ASP HB2 H 1 2.98 . . . . . . . . . . . 6245 1 32 . 1 1 15 15 ASP HB3 H 1 3.26 . . . . . . . . . . . 6245 1 33 . 1 1 16 16 LYS HB2 H 1 2.03 . . . . . . . . . . . 6245 1 34 . 1 1 16 16 LYS HB3 H 1 2.15 . . . . . . . . . . . 6245 1 35 . 1 1 17 17 ILE HG21 H 1 0.96 . . . . . . . . . . . 6245 1 36 . 1 1 17 17 ILE HG22 H 1 0.96 . . . . . . . . . . . 6245 1 37 . 1 1 17 17 ILE HG23 H 1 0.96 . . . . . . . . . . . 6245 1 38 . 1 1 17 17 ILE HG13 H 1 1.20 . . . . . . . . . . . 6245 1 39 . 1 1 17 17 ILE HG12 H 1 1.83 . . . . . . . . . . . 6245 1 40 . 1 1 18 18 HIS HB2 H 1 3.46 . . . . . . . . . . . 6245 1 41 . 1 1 18 18 HIS HB3 H 1 3.49 . . . . . . . . . . . 6245 1 42 . 1 1 18 18 HIS HD2 H 1 6.56 . . . . . . . . . . . 6245 1 43 . 1 1 18 18 HIS HE1 H 1 7.36 . . . . . . . . . . . 6245 1 44 . 1 1 19 19 GLN HB2 H 1 2.37 . . . . . . . . . . . 6245 1 45 . 1 1 19 19 GLN HB3 H 1 2.45 . . . . . . . . . . . 6245 1 46 . 1 1 19 19 GLN HE21 H 1 6.63 . . . . . . . . . . . 6245 1 47 . 1 1 19 19 GLN HE22 H 1 7.05 . . . . . . . . . . . 6245 1 48 . 1 1 20 20 GLN HB2 H 1 2.30 . . . . . . . . . . . 6245 1 49 . 1 1 20 20 GLN HB3 H 1 2.35 . . . . . . . . . . . 6245 1 50 . 1 1 20 20 GLN HG2 H 1 2.51 . . . . . . . . . . . 6245 1 51 . 1 1 20 20 GLN HG3 H 1 2.56 . . . . . . . . . . . 6245 1 52 . 1 1 20 20 GLN HE21 H 1 6.56 . . . . . . . . . . . 6245 1 53 . 1 1 20 20 GLN HE22 H 1 7.38 . . . . . . . . . . . 6245 1 54 . 1 1 21 21 ASP HB2 H 1 2.97 . . . . . . . . . . . 6245 1 55 . 1 1 21 21 ASP HB3 H 1 3.22 . . . . . . . . . . . 6245 1 56 . 1 1 22 22 PHE HB2 H 1 3.26 . . . . . . . . . . . 6245 1 57 . 1 1 22 22 PHE HB3 H 1 3.39 . . . . . . . . . . . 6245 1 58 . 1 1 23 23 VAL HG11 H 1 1.07 . . . . . . . . . . . 6245 1 59 . 1 1 23 23 VAL HG12 H 1 1.07 . . . . . . . . . . . 6245 1 60 . 1 1 23 23 VAL HG13 H 1 1.07 . . . . . . . . . . . 6245 1 61 . 1 1 23 23 VAL HG21 H 1 1.27 . . . . . . . . . . . 6245 1 62 . 1 1 23 23 VAL HG22 H 1 1.27 . . . . . . . . . . . 6245 1 63 . 1 1 23 23 VAL HG23 H 1 1.27 . . . . . . . . . . . 6245 1 64 . 1 1 24 24 ASN HB2 H 1 2.87 . . . . . . . . . . . 6245 1 65 . 1 1 24 24 ASN HB3 H 1 3.12 . . . . . . . . . . . 6245 1 66 . 1 1 24 24 ASN HD21 H 1 6.69 . . . . . . . . . . . 6245 1 67 . 1 1 24 24 ASN HD22 H 1 7.59 . . . . . . . . . . . 6245 1 68 . 1 1 25 25 TRP HB2 H 1 3.34 . . . . . . . . . . . 6245 1 69 . 1 1 25 25 TRP HB3 H 1 3.71 . . . . . . . . . . . 6245 1 70 . 1 1 25 25 TRP HD1 H 1 7.20 . . . . . . . . . . . 6245 1 71 . 1 1 25 25 TRP HZ2 H 1 7.39 . . . . . . . . . . . 6245 1 72 . 1 1 25 25 TRP HH2 H 1 7.09 . . . . . . . . . . . 6245 1 73 . 1 1 25 25 TRP HZ3 H 1 7.24 . . . . . . . . . . . 6245 1 74 . 1 1 25 25 TRP HE3 H 1 7.45 . . . . . . . . . . . 6245 1 75 . 1 1 25 25 TRP HE1 H 1 9.78 . . . . . . . . . . . 6245 1 76 . 1 1 26 26 LEU HD11 H 1 0.85 . . . . . . . . . . . 6245 1 77 . 1 1 26 26 LEU HD12 H 1 0.85 . . . . . . . . . . . 6245 1 78 . 1 1 26 26 LEU HD13 H 1 0.85 . . . . . . . . . . . 6245 1 79 . 1 1 26 26 LEU HD21 H 1 0.89 . . . . . . . . . . . 6245 1 80 . 1 1 26 26 LEU HD22 H 1 0.89 . . . . . . . . . . . 6245 1 81 . 1 1 26 26 LEU HD23 H 1 0.89 . . . . . . . . . . . 6245 1 82 . 1 1 27 27 LEU HB2 H 1 1.94 . . . . . . . . . . . 6245 1 83 . 1 1 27 27 LEU HB3 H 1 1.98 . . . . . . . . . . . 6245 1 84 . 1 1 27 27 LEU HD11 H 1 0.90 . . . . . . . . . . . 6245 1 85 . 1 1 27 27 LEU HD12 H 1 0.90 . . . . . . . . . . . 6245 1 86 . 1 1 27 27 LEU HD13 H 1 0.90 . . . . . . . . . . . 6245 1 87 . 1 1 27 27 LEU HD21 H 1 0.94 . . . . . . . . . . . 6245 1 88 . 1 1 27 27 LEU HD22 H 1 0.94 . . . . . . . . . . . 6245 1 89 . 1 1 27 27 LEU HD23 H 1 0.94 . . . . . . . . . . . 6245 1 90 . 1 1 29 29 GLN HB2 H 1 1.75 . . . . . . . . . . . 6245 1 91 . 1 1 29 29 GLN HB3 H 1 1.88 . . . . . . . . . . . 6245 1 92 . 1 1 29 29 GLN HG2 H 1 2.07 . . . . . . . . . . . 6245 1 93 . 1 1 29 29 GLN HG3 H 1 2.14 . . . . . . . . . . . 6245 1 94 . 1 1 29 29 GLN HE21 H 1 6.40 . . . . . . . . . . . 6245 1 95 . 1 1 29 29 GLN HE22 H 1 7.63 . . . . . . . . . . . 6245 1 96 . 1 1 30 30 LYS HB2 H 1 1.86 . . . . . . . . . . . 6245 1 97 . 1 1 30 30 LYS HB3 H 1 1.97 . . . . . . . . . . . 6245 1 stop_ save_