################################### # 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 419 _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 . 419 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 16 16 ALA H H 1 8.23 . . 1 . . . . . . . . 419 1 2 . 1 1 16 16 ALA HA H 1 4.28 . . 1 . . . . . . . . 419 1 3 . 1 1 16 16 ALA HB1 H 1 1.19 . . 1 . . . . . . . . 419 1 4 . 1 1 16 16 ALA HB2 H 1 1.19 . . 1 . . . . . . . . 419 1 5 . 1 1 16 16 ALA HB3 H 1 1.19 . . 1 . . . . . . . . 419 1 6 . 1 1 17 17 ARG H H 1 8.31 . . 1 . . . . . . . . 419 1 7 . 1 1 17 17 ARG HA H 1 4.32 . . 1 . . . . . . . . 419 1 8 . 1 1 18 18 ILE H H 1 8.17 . . 1 . . . . . . . . 419 1 9 . 1 1 18 18 ILE HA H 1 4.19 . . 1 . . . . . . . . 419 1 10 . 1 1 18 18 ILE HB H 1 1.87 . . 1 . . . . . . . . 419 1 11 . 1 1 19 19 ILE H H 1 8.76 . . 1 . . . . . . . . 419 1 12 . 1 1 19 19 ILE HA H 1 4.3 . . 1 . . . . . . . . 419 1 13 . 1 1 19 19 ILE HB H 1 1.96 . . 1 . . . . . . . . 419 1 14 . 1 1 20 20 ARG H H 1 8.44 . . 1 . . . . . . . . 419 1 15 . 1 1 20 20 ARG HA H 1 4.71 . . 1 . . . . . . . . 419 1 16 . 1 1 21 21 TYR H H 1 9.23 . . 1 . . . . . . . . 419 1 17 . 1 1 21 21 TYR HA H 1 5.7 . . 1 . . . . . . . . 419 1 18 . 1 1 21 21 TYR HB2 H 1 2.7 . . 1 . . . . . . . . 419 1 19 . 1 1 21 21 TYR HB3 H 1 2.7 . . 1 . . . . . . . . 419 1 20 . 1 1 22 22 PHE H H 1 9.82 . . 1 . . . . . . . . 419 1 21 . 1 1 22 22 PHE HA H 1 5.28 . . 1 . . . . . . . . 419 1 22 . 1 1 22 22 PHE HB2 H 1 2.92 . . 2 . . . . . . . . 419 1 23 . 1 1 22 22 PHE HB3 H 1 2.81 . . 2 . . . . . . . . 419 1 24 . 1 1 23 23 TYR H H 1 10.61 . . 1 . . . . . . . . 419 1 25 . 1 1 23 23 TYR HA H 1 4.31 . . 1 . . . . . . . . 419 1 26 . 1 1 23 23 TYR HB2 H 1 2.72 . . 2 . . . . . . . . 419 1 27 . 1 1 23 23 TYR HB3 H 1 3.45 . . 2 . . . . . . . . 419 1 28 . 1 1 24 24 ASN H H 1 7.74 . . 1 . . . . . . . . 419 1 29 . 1 1 24 24 ASN HA H 1 4.6 . . 1 . . . . . . . . 419 1 30 . 1 1 24 24 ASN HB2 H 1 2.85 . . 2 . . . . . . . . 419 1 31 . 1 1 24 24 ASN HB3 H 1 2.18 . . 2 . . . . . . . . 419 1 32 . 1 1 25 25 ALA H H 1 8.89 . . 1 . . . . . . . . 419 1 33 . 1 1 25 25 ALA HA H 1 3.76 . . 1 . . . . . . . . 419 1 34 . 1 1 25 25 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 419 1 35 . 1 1 25 25 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 419 1 36 . 1 1 25 25 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 419 1 37 . 1 1 26 26 LYS H H 1 7.94 . . 1 . . . . . . . . 419 1 38 . 1 1 26 26 LYS HA H 1 4.08 . . 1 . . . . . . . . 419 1 39 . 1 1 26 26 LYS HB2 H 1 1.89 . . 1 . . . . . . . . 419 1 40 . 1 1 26 26 LYS HB3 H 1 1.89 . . 1 . . . . . . . . 419 1 41 . 1 1 27 27 ALA H H 1 6.86 . . 1 . . . . . . . . 419 1 42 . 1 1 27 27 ALA HA H 1 4.3 . . 1 . . . . . . . . 419 1 43 . 1 1 27 27 ALA HB1 H 1 1.19 . . 1 . . . . . . . . 419 1 44 . 1 1 27 27 ALA HB2 H 1 1.19 . . 1 . . . . . . . . 419 1 45 . 1 1 27 27 ALA HB3 H 1 1.19 . . 1 . . . . . . . . 419 1 46 . 1 1 28 28 GLY H H 1 8.15 . . 1 . . . . . . . . 419 1 47 . 1 1 28 28 GLY HA2 H 1 3.91 . . 2 . . . . . . . . 419 1 48 . 1 1 28 28 GLY HA3 H 1 3.61 . . 2 . . . . . . . . 419 1 49 . 1 1 29 29 LEU H H 1 6.85 . . 1 . . . . . . . . 419 1 50 . 1 1 29 29 LEU HA H 1 4.79 . . 1 . . . . . . . . 419 1 51 . 1 1 30 30 CYS H H 1 8.45 . . 1 . . . . . . . . 419 1 52 . 1 1 30 30 CYS HA H 1 5.63 . . 1 . . . . . . . . 419 1 53 . 1 1 30 30 CYS HB2 H 1 3.69 . . 2 . . . . . . . . 419 1 54 . 1 1 30 30 CYS HB3 H 1 2.67 . . 2 . . . . . . . . 419 1 55 . 1 1 31 31 GLN H H 1 8.8 . . 1 . . . . . . . . 419 1 56 . 1 1 31 31 GLN HA H 1 4.82 . . 1 . . . . . . . . 419 1 57 . 1 1 31 31 GLN HB2 H 1 1.72 . . 1 . . . . . . . . 419 1 58 . 1 1 31 31 GLN HB3 H 1 1.72 . . 1 . . . . . . . . 419 1 59 . 1 1 32 32 THR H H 1 8.1 . . 1 . . . . . . . . 419 1 60 . 1 1 32 32 THR HA H 1 5.28 . . 1 . . . . . . . . 419 1 61 . 1 1 32 32 THR HB H 1 4.04 . . 1 . . . . . . . . 419 1 62 . 1 1 33 33 PHE H H 1 9.39 . . 1 . . . . . . . . 419 1 63 . 1 1 33 33 PHE HA H 1 4.86 . . 1 . . . . . . . . 419 1 64 . 1 1 34 34 VAL H H 1 8.44 . . 1 . . . . . . . . 419 1 65 . 1 1 34 34 VAL HA H 1 3.92 . . 1 . . . . . . . . 419 1 66 . 1 1 34 34 VAL HB H 1 1.95 . . 1 . . . . . . . . 419 1 67 . 1 1 35 35 TYR H H 1 9.46 . . 1 . . . . . . . . 419 1 68 . 1 1 35 35 TYR HA H 1 4.89 . . 1 . . . . . . . . 419 1 69 . 1 1 35 35 TYR HB2 H 1 2.69 . . 2 . . . . . . . . 419 1 70 . 1 1 35 35 TYR HB3 H 1 2.52 . . 2 . . . . . . . . 419 1 71 . 1 1 36 36 GLY H H 1 8.67 . . 1 . . . . . . . . 419 1 72 . 1 1 36 36 GLY HA2 H 1 4.35 . . 2 . . . . . . . . 419 1 73 . 1 1 36 36 GLY HA3 H 1 3.25 . . 2 . . . . . . . . 419 1 74 . 1 1 43 43 ASN H H 1 7.21 . . 1 . . . . . . . . 419 1 75 . 1 1 43 43 ASN HA H 1 5.09 . . 1 . . . . . . . . 419 1 76 . 1 1 43 43 ASN HB2 H 1 3.39 . . 2 . . . . . . . . 419 1 77 . 1 1 43 43 ASN HB3 H 1 3.31 . . 2 . . . . . . . . 419 1 78 . 1 1 44 44 ASN H H 1 6.79 . . 1 . . . . . . . . 419 1 79 . 1 1 44 44 ASN HA H 1 4.94 . . 1 . . . . . . . . 419 1 80 . 1 1 44 44 ASN HB2 H 1 2.78 . . 1 . . . . . . . . 419 1 81 . 1 1 44 44 ASN HB3 H 1 2.78 . . 1 . . . . . . . . 419 1 82 . 1 1 45 45 PHE H H 1 9.98 . . 1 . . . . . . . . 419 1 83 . 1 1 45 45 PHE HA H 1 5.12 . . 1 . . . . . . . . 419 1 84 . 1 1 45 45 PHE HB2 H 1 2.79 . . 1 . . . . . . . . 419 1 85 . 1 1 45 45 PHE HB3 H 1 2.79 . . 1 . . . . . . . . 419 1 stop_ save_