################################### # 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 6423 _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 . 6423 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 HA H 1 3.930 0.000 . . . . . . . . . . 6423 1 2 . 1 1 1 1 TYR HB2 H 1 3.059 0.006 . . . . . . . . . . 6423 1 3 . 1 1 1 1 TYR HB3 H 1 2.730 0.002 . . . . . . . . . . 6423 1 4 . 1 1 1 1 TYR HD1 H 1 7.047 0.003 . . . . . . . . . . 6423 1 5 . 1 1 1 1 TYR HE1 H 1 6.669 0.006 . . . . . . . . . . 6423 1 6 . 1 1 2 2 CYS H H 1 8.774 0.004 . . . . . . . . . . 6423 1 7 . 1 1 2 2 CYS HA H 1 4.778 0.001 . . . . . . . . . . 6423 1 8 . 1 1 2 2 CYS HB2 H 1 3.152 0.002 . . . . . . . . . . 6423 1 9 . 1 1 2 2 CYS HB3 H 1 2.864 0.002 . . . . . . . . . . 6423 1 10 . 1 1 3 3 LYS H H 1 8.513 0.004 . . . . . . . . . . 6423 1 11 . 1 1 3 3 LYS HA H 1 4.268 0.008 . . . . . . . . . . 6423 1 12 . 1 1 3 3 LYS HB2 H 1 1.557 0.000 . . . . . . . . . . 6423 1 13 . 1 1 3 3 LYS HG2 H 1 1.303 0.000 . . . . . . . . . . 6423 1 14 . 1 1 3 3 LYS HD2 H 1 1.464 0.000 . . . . . . . . . . 6423 1 15 . 1 1 3 3 LYS HE2 H 1 2.714 0.000 . . . . . . . . . . 6423 1 16 . 1 1 3 3 LYS HZ1 H 1 7.859 0.000 . . . . . . . . . . 6423 1 17 . 1 1 3 3 LYS HZ2 H 1 7.859 0.000 . . . . . . . . . . 6423 1 18 . 1 1 3 3 LYS HZ3 H 1 7.859 0.000 . . . . . . . . . . 6423 1 19 . 1 1 4 4 PHE H H 1 8.289 0.002 . . . . . . . . . . 6423 1 20 . 1 1 4 4 PHE HA H 1 4.622 0.000 . . . . . . . . . . 6423 1 21 . 1 1 4 4 PHE HB2 H 1 2.890 0.003 . . . . . . . . . . 6423 1 22 . 1 1 4 4 PHE HB3 H 1 2.757 0.004 . . . . . . . . . . 6423 1 23 . 1 1 4 4 PHE HD1 H 1 7.143 0.000 . . . . . . . . . . 6423 1 24 . 1 1 4 4 PHE HE1 H 1 6.849 0.164 . . . . . . . . . . 6423 1 25 . 1 1 4 4 PHE HZ H 1 7.062 0.000 . . . . . . . . . . 6423 1 26 . 1 1 5 5 AA4 H H 1 8.210 0.000 . . . . . . . . . . 6423 1 27 . 1 1 5 5 AA4 HA H 1 4.234 0.001 . . . . . . . . . . 6423 1 28 . 1 1 5 5 AA4 HB2 H 1 1.765 0.003 . . . . . . . . . . 6423 1 29 . 1 1 5 5 AA4 HB3 H 1 1.588 0.000 . . . . . . . . . . 6423 1 30 . 1 1 5 5 AA4 HG2 H 1 1.920 0.001 . . . . . . . . . . 6423 1 31 . 1 1 5 5 AA4 HG3 H 1 1.842 0.000 . . . . . . . . . . 6423 1 32 . 1 1 6 6 DTR H H 1 8.219 0.002 . . . . . . . . . . 6423 1 33 . 1 1 6 6 DTR HA H 1 4.371 0.001 . . . . . . . . . . 6423 1 34 . 1 1 6 6 DTR HB2 H 1 2.906 0.008 . . . . . . . . . . 6423 1 35 . 1 1 6 6 DTR HB3 H 1 2.663 0.000 . . . . . . . . . . 6423 1 36 . 1 1 6 6 DTR HD1 H 1 6.999 0.000 . . . . . . . . . . 6423 1 37 . 1 1 6 6 DTR HE3 H 1 7.541 0.002 . . . . . . . . . . 6423 1 38 . 1 1 6 6 DTR HE1 H 1 10.780 0.004 . . . . . . . . . . 6423 1 39 . 1 1 6 6 DTR HZ2 H 1 7.301 0.000 . . . . . . . . . . 6423 1 40 . 1 1 6 6 DTR HH2 H 1 7.063 0.004 . . . . . . . . . . 6423 1 41 . 1 1 6 6 DTR HZ3 H 1 7.014 0.000 . . . . . . . . . . 6423 1 42 . 1 1 7 7 IAM H H 1 8.783 0.001 . . . . . . . . . . 6423 1 43 . 1 1 7 7 IAM HA H 1 4.391 0.001 . . . . . . . . . . 6423 1 44 . 1 1 7 7 IAM HB2 H 1 3.089 0.002 . . . . . . . . . . 6423 1 45 . 1 1 7 7 IAM HB3 H 1 2.664 0.000 . . . . . . . . . . 6423 1 46 . 1 1 7 7 IAM HD1 H 1 7.293 0.000 . . . . . . . . . . 6423 1 47 . 1 1 7 7 IAM HE1 H 1 7.321 0.004 . . . . . . . . . . 6423 1 48 . 1 1 7 7 IAM HT H 1 4.019 0.004 . . . . . . . . . . 6423 1 49 . 1 1 7 7 IAM HI H 1 3.126 0.002 . . . . . . . . . . 6423 1 50 . 1 1 7 7 IAM HK H 1 1.112 0.004 . . . . . . . . . . 6423 1 51 . 1 1 8 8 THR H H 1 7.366 0.002 . . . . . . . . . . 6423 1 52 . 1 1 8 8 THR HA H 1 4.370 0.001 . . . . . . . . . . 6423 1 53 . 1 1 8 8 THR HB H 1 4.022 0.000 . . . . . . . . . . 6423 1 54 . 1 1 8 8 THR HG21 H 1 1.004 0.001 . . . . . . . . . . 6423 1 55 . 1 1 8 8 THR HG22 H 1 1.004 0.001 . . . . . . . . . . 6423 1 56 . 1 1 8 8 THR HG23 H 1 1.004 0.001 . . . . . . . . . . 6423 1 57 . 1 1 9 9 PHE H H 1 8.365 0.002 . . . . . . . . . . 6423 1 58 . 1 1 9 9 PHE HA H 1 4.434 0.002 . . . . . . . . . . 6423 1 59 . 1 1 9 9 PHE HB2 H 1 3.006 0.000 . . . . . . . . . . 6423 1 60 . 1 1 9 9 PHE HB3 H 1 2.750 0.000 . . . . . . . . . . 6423 1 61 . 1 1 9 9 PHE HD1 H 1 7.134 0.002 . . . . . . . . . . 6423 1 62 . 1 1 9 9 PHE HE1 H 1 6.668 0.000 . . . . . . . . . . 6423 1 63 . 1 1 9 9 PHE HZ H 1 7.039 0.000 . . . . . . . . . . 6423 1 64 . 1 1 10 10 193 H H 1 7.791 0.003 . . . . . . . . . . 6423 1 65 . 1 1 10 10 193 HA H 1 4.357 0.001 . . . . . . . . . . 6423 1 66 . 1 1 10 10 193 HB2 H 1 3.171 0.000 . . . . . . . . . . 6423 1 67 . 1 1 10 10 193 HG2 H 1 2.251 0.003 . . . . . . . . . . 6423 1 68 . 1 1 10 10 193 HG3 H 1 2.164 0.000 . . . . . . . . . . 6423 1 69 . 1 1 10 10 193 HD H 1 7.816 0.002 . . . . . . . . . . 6423 1 70 . 1 1 10 10 193 HZ2 H 1 1.778 0.003 . . . . . . . . . . 6423 1 71 . 1 1 10 10 193 HZ3 H 1 1.527 0.006 . . . . . . . . . . 6423 1 72 . 1 1 10 10 193 HT2 H 1 4.355 0.005 . . . . . . . . . . 6423 1 73 . 1 1 10 10 193 HT3 H 1 3.026 0.001 . . . . . . . . . . 6423 1 74 . 1 1 10 10 193 HH H 1 7.866 0.002 . . . . . . . . . . 6423 1 75 . 1 1 11 11 SER H H 1 8.098 0.001 . . . . . . . . . . 6423 1 76 . 1 1 11 11 SER HA H 1 4.212 0.000 . . . . . . . . . . 6423 1 77 . 1 1 11 11 SER HB2 H 1 3.623 0.000 . . . . . . . . . . 6423 1 78 . 1 1 11 11 SER HB3 H 1 3.562 0.004 . . . . . . . . . . 6423 1 79 . 1 1 12 12 CYS H H 1 7.980 0.000 . . . . . . . . . . 6423 1 80 . 1 1 12 12 CYS HA H 1 4.308 0.000 . . . . . . . . . . 6423 1 81 . 1 1 12 12 CYS HB2 H 1 3.026 0.001 . . . . . . . . . . 6423 1 82 . 1 1 12 12 CYS HB3 H 1 2.966 0.000 . . . . . . . . . . 6423 1 stop_ save_