################################### # 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_assignments_pw2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_pw2 _Assigned_chem_shift_list.Entry_ID 15267 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 '2D 1H-1H NOESY' . . . 15267 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CNSSOLVE . . 15267 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 HIS H H 1 7.991 0.02 . 1 . . . . 1 HIS HT1 . 15267 1 2 . 1 1 1 1 HIS HA H 1 4.440 0.02 . 1 . . . . 1 HIS HA . 15267 1 3 . 1 1 1 1 HIS HB2 H 1 3.090 0.02 . 1 . . . . 1 HIS HB1 . 15267 1 4 . 1 1 1 1 HIS HB3 H 1 3.224 0.02 . 1 . . . . 1 HIS HB2 . 15267 1 5 . 1 1 1 1 HIS HD2 H 1 7.246 0.02 . 1 . . . . 1 HIS HD2 . 15267 1 6 . 1 1 1 1 HIS HE1 H 1 7.449 0.02 . 1 . . . . 1 HIS HE1 . 15267 1 7 . 1 1 2 2 PRO HA H 1 4.617 0.02 . 1 . . . . 2 PRO HA . 15267 1 8 . 1 1 2 2 PRO HB2 H 1 1.979 0.02 . 1 . . . . 2 PRO HB1 . 15267 1 9 . 1 1 2 2 PRO HB3 H 1 2.432 0.02 . 1 . . . . 2 PRO HB2 . 15267 1 10 . 1 1 2 2 PRO HD2 H 1 3.823 0.02 . 2 . . . . 2 PRO HD1 . 15267 1 11 . 1 1 2 2 PRO HD3 H 1 3.396 0.02 . 2 . . . . 2 PRO HD2 . 15267 1 12 . 1 1 2 2 PRO HG2 H 1 2.046 0.02 . 2 . . . . 2 PRO HG1 . 15267 1 13 . 1 1 2 2 PRO HG3 H 1 1.928 0.02 . 2 . . . . 2 PRO HG2 . 15267 1 14 . 1 1 3 3 LEU H H 1 9.090 0.02 . 1 . . . . 3 LEU HN . 15267 1 15 . 1 1 3 3 LEU HA H 1 4.395 0.02 . 1 . . . . 3 LEU HA . 15267 1 16 . 1 1 3 3 LEU HB2 H 1 1.799 0.02 . 1 . . . . 3 LEU HB1 . 15267 1 17 . 1 1 3 3 LEU HB3 H 1 1.676 0.02 . 1 . . . . 3 LEU HB2 . 15267 1 18 . 1 1 3 3 LEU HD11 H 1 0.952 0.02 . 2 . . . . 3 LEU HD11 . 15267 1 19 . 1 1 3 3 LEU HD12 H 1 0.952 0.02 . 2 . . . . 3 LEU HD11 . 15267 1 20 . 1 1 3 3 LEU HD13 H 1 0.952 0.02 . 2 . . . . 3 LEU HD11 . 15267 1 21 . 1 1 3 3 LEU HD21 H 1 0.931 0.02 . 2 . . . . 3 LEU HD21 . 15267 1 22 . 1 1 3 3 LEU HD22 H 1 0.931 0.02 . 2 . . . . 3 LEU HD21 . 15267 1 23 . 1 1 3 3 LEU HD23 H 1 0.931 0.02 . 2 . . . . 3 LEU HD21 . 15267 1 24 . 1 1 3 3 LEU HG H 1 1.752 0.02 . 1 . . . . 3 LEU HG . 15267 1 25 . 1 1 4 4 LYS H H 1 8.247 0.02 . 1 . . . . 4 LYS HN . 15267 1 26 . 1 1 4 4 LYS HA H 1 4.071 0.02 . 1 . . . . 4 LYS HA . 15267 1 27 . 1 1 4 4 LYS HB2 H 1 1.657 0.02 . 1 . . . . 4 LYS HB1 . 15267 1 28 . 1 1 4 4 LYS HB3 H 1 1.756 0.02 . 1 . . . . 4 LYS HB2 . 15267 1 29 . 1 1 4 4 LYS HE2 H 1 2.881 0.02 . 2 . . . . 4 LYS HE2 . 15267 1 30 . 1 1 4 4 LYS HG2 H 1 1.345 0.02 . 2 . . . . 4 LYS HG2 . 15267 1 31 . 1 1 5 5 GLN H H 1 8.114 0.02 . 1 . . . . 5 GLN HN . 15267 1 32 . 1 1 5 5 GLN HA H 1 4.175 0.02 . 1 . . . . 5 GLN HA . 15267 1 33 . 1 1 5 5 GLN HB2 H 1 1.813 0.02 . 2 . . . . 5 GLN HB2 . 15267 1 34 . 1 1 5 5 GLN HE21 H 1 7.423 0.02 . 2 . . . . 5 GLN HE21 . 15267 1 35 . 1 1 5 5 GLN HE22 H 1 6.828 0.02 . 2 . . . . 5 GLN HE22 . 15267 1 36 . 1 1 5 5 GLN HG2 H 1 2.092 0.02 . 2 . . . . 5 GLN HG2 . 15267 1 37 . 1 1 6 6 TYR H H 1 7.950 0.02 . 1 . . . . 6 TYR HN . 15267 1 38 . 1 1 6 6 TYR HA H 1 4.322 0.02 . 1 . . . . 6 TYR HA . 15267 1 39 . 1 1 6 6 TYR HB2 H 1 2.731 0.02 . 2 . . . . 6 TYR HB1 . 15267 1 40 . 1 1 6 6 TYR HB3 H 1 2.710 0.02 . 2 . . . . 6 TYR HB2 . 15267 1 41 . 1 1 6 6 TYR HD1 H 1 7.026 0.02 . 3 . . . . 6 TYR HD1 . 15267 1 42 . 1 1 6 6 TYR HE2 H 1 6.774 0.02 . 3 . . . . 6 TYR HE2 . 15267 1 43 . 1 1 7 7 TRP H H 1 7.705 0.02 . 1 . . . . 7 TRP HN . 15267 1 44 . 1 1 7 7 TRP HA H 1 4.457 0.02 . 1 . . . . 7 TRP HA . 15267 1 45 . 1 1 7 7 TRP HB2 H 1 3.183 0.02 . 2 . . . . 7 TRP HB1 . 15267 1 46 . 1 1 7 7 TRP HB3 H 1 3.183 0.02 . 2 . . . . 7 TRP HB2 . 15267 1 47 . 1 1 7 7 TRP HD1 H 1 7.071 0.02 . 1 . . . . 7 TRP HD1 . 15267 1 48 . 1 1 7 7 TRP HE1 H 1 10.561 0.02 . 1 . . . . 7 TRP HE1 . 15267 1 49 . 1 1 7 7 TRP HE3 H 1 7.501 0.02 . 1 . . . . 7 TRP HE3 . 15267 1 50 . 1 1 7 7 TRP HH2 H 1 7.077 0.02 . 1 . . . . 7 TRP HH2 . 15267 1 51 . 1 1 7 7 TRP HZ2 H 1 7.453 0.02 . 1 . . . . 7 TRP HZ2 . 15267 1 52 . 1 1 7 7 TRP HZ3 H 1 6.995 0.02 . 1 . . . . 7 TRP HZ3 . 15267 1 53 . 1 1 8 8 TRP H H 1 7.074 0.02 . 1 . . . . 8 TRP HN . 15267 1 54 . 1 1 8 8 TRP HA H 1 4.482 0.02 . 1 . . . . 8 TRP HA . 15267 1 55 . 1 1 8 8 TRP HB2 H 1 3.085 0.02 . 1 . . . . 8 TRP HB1 . 15267 1 56 . 1 1 8 8 TRP HB3 H 1 2.828 0.02 . 1 . . . . 8 TRP HB2 . 15267 1 57 . 1 1 8 8 TRP HD1 H 1 6.969 0.02 . 1 . . . . 8 TRP HD1 . 15267 1 58 . 1 1 8 8 TRP HE1 H 1 10.561 0.02 . 1 . . . . 8 TRP HE1 . 15267 1 59 . 1 1 8 8 TRP HE3 H 1 7.239 0.02 . 1 . . . . 8 TRP HE3 . 15267 1 60 . 1 1 8 8 TRP HH2 H 1 7.026 0.02 . 1 . . . . 8 TRP HH2 . 15267 1 61 . 1 1 8 8 TRP HZ2 H 1 7.347 0.02 . 1 . . . . 8 TRP HZ2 . 15267 1 62 . 1 1 8 8 TRP HZ3 H 1 6.903 0.02 . 1 . . . . 8 TRP HZ3 . 15267 1 63 . 1 1 9 9 ARG H H 1 7.443 0.02 . 1 . . . . 9 ARG HN . 15267 1 64 . 1 1 9 9 ARG HA H 1 4.432 0.02 . 1 . . . . 9 ARG HA . 15267 1 65 . 1 1 9 9 ARG HB2 H 1 1.683 0.02 . 2 . . . . 9 ARG HB2 . 15267 1 66 . 1 1 9 9 ARG HD2 H 1 3.061 0.02 . 2 . . . . 9 ARG HD1 . 15267 1 67 . 1 1 9 9 ARG HD3 H 1 3.066 0.02 . 2 . . . . 9 ARG HD2 . 15267 1 68 . 1 1 9 9 ARG HE H 1 7.314 0.02 . 1 . . . . 9 ARG HE . 15267 1 69 . 1 1 9 9 ARG HG2 H 1 1.361 0.02 . 2 . . . . 9 ARG HG1 . 15267 1 70 . 1 1 9 9 ARG HG3 H 1 1.440 0.02 . 2 . . . . 9 ARG HG2 . 15267 1 71 . 1 1 9 9 ARG HH21 H 1 6.804 0.02 . 1 . . . . 9 ARG HH21 . 15267 1 72 . 1 1 10 10 PRO HA H 1 4.350 0.02 . 1 . . . . 10 PRO HA . 15267 1 73 . 1 1 10 10 PRO HB2 H 1 2.260 0.02 . 2 . . . . 10 PRO HB2 . 15267 1 74 . 1 1 10 10 PRO HD2 H 1 3.547 0.02 . 2 . . . . 10 PRO HD1 . 15267 1 75 . 1 1 10 10 PRO HD3 H 1 3.575 0.02 . 2 . . . . 10 PRO HD2 . 15267 1 76 . 1 1 10 10 PRO HG2 H 1 1.965 0.02 . 2 . . . . 10 PRO HG1 . 15267 1 77 . 1 1 10 10 PRO HG3 H 1 1.899 0.02 . 2 . . . . 10 PRO HG2 . 15267 1 78 . 1 1 11 11 SER H H 1 8.467 0.02 . 1 . . . . 11 SER HN . 15267 1 79 . 1 1 11 11 SER HA H 1 4.358 0.02 . 1 . . . . 11 SER HA . 15267 1 80 . 1 1 11 11 SER HB2 H 1 3.820 0.02 . 2 . . . . 11 SER HB1 . 15267 1 81 . 1 1 11 11 SER HB3 H 1 3.830 0.02 . 2 . . . . 11 SER HB2 . 15267 1 82 . 1 1 12 12 ILE H H 1 7.994 0.02 . 1 . . . . 12 ILE HN . 15267 1 stop_ save_