################################### # 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 1483 _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 . 1483 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 2 2 GLY H H 1 8.55 . . 1 . . . . . . . . 1483 1 2 . 1 1 2 2 GLY CA C 13 43.5 . . 1 . . . . . . . . 1483 1 3 . 1 1 2 2 GLY HA2 H 1 3.9 . . 2 . . . . . . . . 1483 1 4 . 1 1 2 2 GLY C C 13 172.2 . . 1 . . . . . . . . 1483 1 5 . 1 1 2 2 GLY HA3 H 1 4.04 . . 2 . . . . . . . . 1483 1 6 . 1 1 3 3 GLY H H 1 8.13 . . 1 . . . . . . . . 1483 1 7 . 1 1 3 3 GLY CA C 13 43.22 . . 1 . . . . . . . . 1483 1 8 . 1 1 3 3 GLY HA2 H 1 4.09 . . 2 . . . . . . . . 1483 1 9 . 1 1 3 3 GLY C C 13 171.6 . . 1 . . . . . . . . 1483 1 10 . 1 1 3 3 GLY HA3 H 1 4 . . 2 . . . . . . . . 1483 1 11 . 1 1 5 5 PHE H H 1 8.97 . . 1 . . . . . . . . 1483 1 12 . 1 1 5 5 PHE CA C 13 55.79 . . 1 . . . . . . . . 1483 1 13 . 1 1 5 5 PHE HA H 1 4.67 . . 1 . . . . . . . . 1483 1 14 . 1 1 5 5 PHE C C 13 172.2 . . 1 . . . . . . . . 1483 1 15 . 1 1 5 5 PHE CB C 13 38.33 . . 1 . . . . . . . . 1483 1 16 . 1 1 5 5 PHE CG C 13 138.52 . . 1 . . . . . . . . 1483 1 17 . 1 1 5 5 PHE HB2 H 1 2.83 . . 2 . . . . . . . . 1483 1 18 . 1 1 5 5 PHE HB3 H 1 3.35 . . 2 . . . . . . . . 1483 1 19 . 1 1 5 5 PHE CD1 C 13 130.23 . . 1 . . . . . . . . 1483 1 20 . 1 1 5 5 PHE CD2 C 13 130.23 . . 1 . . . . . . . . 1483 1 21 . 1 1 5 5 PHE CE1 C 13 129.39 . . 1 . . . . . . . . 1483 1 22 . 1 1 5 5 PHE CE2 C 13 129.39 . . 1 . . . . . . . . 1483 1 23 . 1 1 5 5 PHE CZ C 13 127.6 . . 1 . . . . . . . . 1483 1 24 . 1 1 7 7 TYR H H 1 8.4 . . 1 . . . . . . . . 1483 1 25 . 1 1 7 7 TYR CA C 13 53.95 . . 1 . . . . . . . . 1483 1 26 . 1 1 7 7 TYR HA H 1 4.5 . . 1 . . . . . . . . 1483 1 27 . 1 1 7 7 TYR C C 13 173.7 . . 1 . . . . . . . . 1483 1 28 . 1 1 7 7 TYR CB C 13 38.91 . . 1 . . . . . . . . 1483 1 29 . 1 1 7 7 TYR CG C 13 127.64 . . 1 . . . . . . . . 1483 1 30 . 1 1 7 7 TYR HB2 H 1 2.94 . . 1 . . . . . . . . 1483 1 31 . 1 1 7 7 TYR HB3 H 1 2.94 . . 1 . . . . . . . . 1483 1 32 . 1 1 7 7 TYR CD1 C 13 131.32 . . 1 . . . . . . . . 1483 1 33 . 1 1 7 7 TYR CD2 C 13 131.32 . . 1 . . . . . . . . 1483 1 34 . 1 1 7 7 TYR CE1 C 13 116.37 . . 1 . . . . . . . . 1483 1 35 . 1 1 7 7 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 1483 1 36 . 1 1 7 7 TYR CE2 C 13 116.37 . . 1 . . . . . . . . 1483 1 37 . 1 1 7 7 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 1483 1 38 . 1 1 7 7 TYR CZ C 13 157.75 . . 1 . . . . . . . . 1483 1 39 . 1 1 7 7 TYR HE1 H 1 6.82 . . 1 . . . . . . . . 1483 1 40 . 1 1 7 7 TYR HE2 H 1 6.82 . . 1 . . . . . . . . 1483 1 41 . 1 1 8 8 PRO CA C 13 62.17 . . 1 . . . . . . . . 1483 1 42 . 1 1 8 8 PRO HA H 1 3.64 . . 1 . . . . . . . . 1483 1 43 . 1 1 8 8 PRO C C 13 173.8 . . 1 . . . . . . . . 1483 1 44 . 1 1 8 8 PRO CB C 13 31.86 . . 1 . . . . . . . . 1483 1 45 . 1 1 8 8 PRO CG C 13 23.27 . . 1 . . . . . . . . 1483 1 46 . 1 1 8 8 PRO HB2 H 1 1.7 . . 1 . . . . . . . . 1483 1 47 . 1 1 8 8 PRO HB3 H 1 1.7 . . 1 . . . . . . . . 1483 1 48 . 1 1 8 8 PRO CD C 13 47.68 . . 1 . . . . . . . . 1483 1 49 . 1 1 8 8 PRO HG2 H 1 1.7 . . 1 . . . . . . . . 1483 1 50 . 1 1 8 8 PRO HG3 H 1 1.7 . . 1 . . . . . . . . 1483 1 51 . 1 1 8 8 PRO HD2 H 1 3.45 . . 1 . . . . . . . . 1483 1 52 . 1 1 8 8 PRO HD3 H 1 3.45 . . 1 . . . . . . . . 1483 1 53 . 1 1 11 11 TRP H H 1 7.23 . . 1 . . . . . . . . 1483 1 54 . 1 1 11 11 TRP CA C 13 55.69 . . 1 . . . . . . . . 1483 1 55 . 1 1 11 11 TRP HA H 1 4.86 . . 1 . . . . . . . . 1483 1 56 . 1 1 11 11 TRP C C 13 174.2 . . 1 . . . . . . . . 1483 1 57 . 1 1 11 11 TRP CB C 13 26.52 . . 1 . . . . . . . . 1483 1 58 . 1 1 11 11 TRP CG C 13 110.45 . . 1 . . . . . . . . 1483 1 59 . 1 1 11 11 TRP HB2 H 1 3.54 . . 2 . . . . . . . . 1483 1 60 . 1 1 11 11 TRP HB3 H 1 3.42 . . 2 . . . . . . . . 1483 1 61 . 1 1 11 11 TRP CD1 C 13 124.59 . . 1 . . . . . . . . 1483 1 62 . 1 1 11 11 TRP CD2 C 13 128.85 . . 1 . . . . . . . . 1483 1 63 . 1 1 11 11 TRP HD1 H 1 7.22 . . 1 . . . . . . . . 1483 1 64 . 1 1 11 11 TRP CE2 C 13 138.1 . . 1 . . . . . . . . 1483 1 65 . 1 1 11 11 TRP HE1 H 1 10.55 . . 1 . . . . . . . . 1483 1 66 . 1 1 11 11 TRP CE3 C 13 118.93 . . 1 . . . . . . . . 1483 1 67 . 1 1 11 11 TRP CZ2 C 13 112.86 . . 1 . . . . . . . . 1483 1 68 . 1 1 11 11 TRP CZ3 C 13 120.44 . . 1 . . . . . . . . 1483 1 69 . 1 1 11 11 TRP HE3 H 1 7.66 . . 1 . . . . . . . . 1483 1 70 . 1 1 11 11 TRP CH2 C 13 122.79 . . 1 . . . . . . . . 1483 1 71 . 1 1 11 11 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 1483 1 72 . 1 1 11 11 TRP HZ3 H 1 7.19 . . 1 . . . . . . . . 1483 1 73 . 1 1 11 11 TRP HH2 H 1 7.22 . . 1 . . . . . . . . 1483 1 74 . 1 1 14 14 TYR H H 1 7.68 . . 1 . . . . . . . . 1483 1 75 . 1 1 14 14 TYR CA C 13 56.8 . . 1 . . . . . . . . 1483 1 76 . 1 1 14 14 TYR HA H 1 4.53 . . 1 . . . . . . . . 1483 1 77 . 1 1 14 14 TYR C C 13 176.1 . . 1 . . . . . . . . 1483 1 78 . 1 1 14 14 TYR CB C 13 37.93 . . 1 . . . . . . . . 1483 1 79 . 1 1 14 14 TYR CG C 13 129.68 . . 1 . . . . . . . . 1483 1 80 . 1 1 14 14 TYR HB2 H 1 3.04 . . 2 . . . . . . . . 1483 1 81 . 1 1 14 14 TYR HB3 H 1 3.2 . . 2 . . . . . . . . 1483 1 82 . 1 1 14 14 TYR CD1 C 13 131.53 . . 1 . . . . . . . . 1483 1 83 . 1 1 14 14 TYR CD2 C 13 131.53 . . 1 . . . . . . . . 1483 1 84 . 1 1 14 14 TYR CE1 C 13 115.98 . . 1 . . . . . . . . 1483 1 85 . 1 1 14 14 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 1483 1 86 . 1 1 14 14 TYR CE2 C 13 115.98 . . 1 . . . . . . . . 1483 1 87 . 1 1 14 14 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 1483 1 88 . 1 1 14 14 TYR CZ C 13 156.62 . . 1 . . . . . . . . 1483 1 89 . 1 1 14 14 TYR HE1 H 1 6.78 . . 1 . . . . . . . . 1483 1 90 . 1 1 14 14 TYR HE2 H 1 6.78 . . 1 . . . . . . . . 1483 1 stop_ save_