################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15218 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 DQF-COSY' . . . 15218 1 2 '2D 1H-1H NOESY' . . . 15218 1 3 '2D 1H-13C HSQC' . . . 15218 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 $XEASY . . 15218 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 ALA HA H 1 4.150 0.005 . 1 . . . . 1 ALA HA . 15218 1 2 . 1 1 1 1 ALA HB1 H 1 1.482 0.005 . 1 . . . . 1 ALA HB . 15218 1 3 . 1 1 1 1 ALA HB2 H 1 1.482 0.005 . 1 . . . . 1 ALA HB . 15218 1 4 . 1 1 1 1 ALA HB3 H 1 1.482 0.005 . 1 . . . . 1 ALA HB . 15218 1 5 . 1 1 1 1 ALA CA C 13 51.0 0.1 . 1 . . . . 1 ALA CA . 15218 1 6 . 1 1 1 1 ALA CB C 13 18.7 0.1 . 1 . . . . 1 ALA CB . 15218 1 7 . 1 1 2 2 THR HA H 1 4.352 0.005 . 1 . . . . 2 THR HA . 15218 1 8 . 1 1 2 2 THR HB H 1 4.122 0.005 . 1 . . . . 2 THR HB . 15218 1 9 . 1 1 2 2 THR HG21 H 1 1.220 0.005 . 1 . . . . 2 THR HG2 . 15218 1 10 . 1 1 2 2 THR HG22 H 1 1.220 0.005 . 1 . . . . 2 THR HG2 . 15218 1 11 . 1 1 2 2 THR HG23 H 1 1.220 0.005 . 1 . . . . 2 THR HG2 . 15218 1 12 . 1 1 2 2 THR CG2 C 13 21.0 0.1 . 1 . . . . 2 THR CG2 . 15218 1 13 . 1 1 3 3 TRP H H 1 8.390 0.005 . 1 . . . . 3 TRP H . 15218 1 14 . 1 1 3 3 TRP HA H 1 4.634 0.005 . 1 . . . . 3 TRP HA . 15218 1 15 . 1 1 3 3 TRP HB2 H 1 3.250 0.005 . 1 . . . . 3 TRP HB2 . 15218 1 16 . 1 1 3 3 TRP HB3 H 1 3.250 0.005 . 1 . . . . 3 TRP HB3 . 15218 1 17 . 1 1 3 3 TRP HD1 H 1 7.259 0.005 . 1 . . . . 3 TRP HD1 . 15218 1 18 . 1 1 3 3 TRP HE1 H 1 10.300 0.005 . 1 . . . . 3 TRP HE1 . 15218 1 19 . 1 1 3 3 TRP HE3 H 1 7.580 0.005 . 1 . . . . 3 TRP HE3 . 15218 1 20 . 1 1 3 3 TRP HZ2 H 1 7.488 0.005 . 1 . . . . 3 TRP HZ2 . 15218 1 21 . 1 1 3 3 TRP HZ3 H 1 7.136 0.005 . 1 . . . . 3 TRP HZ3 . 15218 1 22 . 1 1 3 3 TRP HH2 H 1 7.270 0.005 . 1 . . . . 3 TRP HH2 . 15218 1 23 . 1 1 3 3 TRP CA C 13 57.1 0.1 . 1 . . . . 3 TRP CA . 15218 1 24 . 1 1 3 3 TRP CB C 13 29.2 0.1 . 1 . . . . 3 TRP CB . 15218 1 25 . 1 1 3 3 TRP CD1 C 13 124.1 0.1 . 1 . . . . 3 TRP CD1 . 15218 1 26 . 1 1 3 3 TRP CE3 C 13 120.4 0.1 . 1 . . . . 3 TRP CE3 . 15218 1 27 . 1 1 3 3 TRP CZ2 C 13 114.2 0.1 . 1 . . . . 3 TRP CZ2 . 15218 1 28 . 1 1 3 3 TRP CZ3 C 13 121.6 0.1 . 1 . . . . 3 TRP CZ3 . 15218 1 29 . 1 1 3 3 TRP CH2 C 13 126.7 0.1 . 1 . . . . 3 TRP CH2 . 15218 1 30 . 1 1 4 4 LEU H H 1 7.770 0.005 . 1 . . . . 4 LEU H . 15218 1 31 . 1 1 4 4 LEU HA H 1 4.523 0.005 . 1 . . . . 4 LEU HA . 15218 1 32 . 1 1 4 4 LEU HB2 H 1 1.395 0.005 . 1 . . . . 4 LEU HB2 . 15218 1 33 . 1 1 4 4 LEU HB3 H 1 1.395 0.005 . 1 . . . . 4 LEU HB3 . 15218 1 34 . 1 1 4 4 LEU HG H 1 1.485 0.005 . 1 . . . . 4 LEU HG . 15218 1 35 . 1 1 4 4 LEU HD11 H 1 0.855 0.005 . 1 . . . . 4 LEU HD1 . 15218 1 36 . 1 1 4 4 LEU HD12 H 1 0.855 0.005 . 1 . . . . 4 LEU HD1 . 15218 1 37 . 1 1 4 4 LEU HD13 H 1 0.855 0.005 . 1 . . . . 4 LEU HD1 . 15218 1 38 . 1 1 4 4 LEU HD21 H 1 0.891 0.005 . 1 . . . . 4 LEU HD2 . 15218 1 39 . 1 1 4 4 LEU HD22 H 1 0.891 0.005 . 1 . . . . 4 LEU HD2 . 15218 1 40 . 1 1 4 4 LEU HD23 H 1 0.891 0.005 . 1 . . . . 4 LEU HD2 . 15218 1 41 . 1 1 4 4 LEU CA C 13 51.3 0.1 . 1 . . . . 4 LEU CA . 15218 1 42 . 1 1 4 4 LEU CB C 13 42.2 0.1 . 1 . . . . 4 LEU CB . 15218 1 43 . 1 1 4 4 LEU CG C 13 26.5 0.1 . 1 . . . . 4 LEU CG . 15218 1 44 . 1 1 4 4 LEU CD1 C 13 23.1 0.1 . 1 . . . . 4 LEU CD1 . 15218 1 45 . 1 1 4 4 LEU CD2 C 13 24.7 0.1 . 1 . . . . 4 LEU CD2 . 15218 1 46 . 1 1 5 5 PRO HA H 1 4.272 0.005 . 1 . . . . 5 PRO HA . 15218 1 47 . 1 1 5 5 PRO HB2 H 1 1.859 0.005 . 1 . . . . 5 PRO HB2 . 15218 1 48 . 1 1 5 5 PRO HB3 H 1 2.308 0.005 . 1 . . . . 5 PRO HB3 . 15218 1 49 . 1 1 5 5 PRO HG2 H 1 1.967 0.005 . 1 . . . . 5 PRO HG2 . 15218 1 50 . 1 1 5 5 PRO HG3 H 1 1.967 0.005 . 1 . . . . 5 PRO HG3 . 15218 1 51 . 1 1 5 5 PRO HD2 H 1 3.486 0.005 . 2 . . . . 5 PRO HD2 . 15218 1 52 . 1 1 5 5 PRO HD3 H 1 3.528 0.005 . 2 . . . . 5 PRO HD3 . 15218 1 53 . 1 1 5 5 PRO CA C 13 60.3 0.1 . 1 . . . . 5 PRO CA . 15218 1 54 . 1 1 5 5 PRO CB C 13 30.4 0.1 . 1 . . . . 5 PRO CB . 15218 1 55 . 1 1 5 5 PRO CG C 13 26.6 0.1 . 1 . . . . 5 PRO CG . 15218 1 56 . 1 1 5 5 PRO CD C 13 49.6 0.1 . 1 . . . . 5 PRO CD . 15218 1 57 . 1 1 6 6 PRO HA H 1 4.370 0.005 . 1 . . . . 6 PRO HA . 15218 1 58 . 1 1 6 6 PRO HB2 H 1 1.978 0.005 . 1 . . . . 6 PRO HB2 . 15218 1 59 . 1 1 6 6 PRO HB3 H 1 2.296 0.005 . 1 . . . . 6 PRO HB3 . 15218 1 60 . 1 1 6 6 PRO HG2 H 1 2.078 0.005 . 1 . . . . 6 PRO HG2 . 15218 1 61 . 1 1 6 6 PRO HG3 H 1 2.078 0.005 . 1 . . . . 6 PRO HG3 . 15218 1 62 . 1 1 6 6 PRO HD2 H 1 3.716 0.005 . 2 . . . . 6 PRO HD2 . 15218 1 63 . 1 1 6 6 PRO HD3 H 1 3.782 0.005 . 2 . . . . 6 PRO HD3 . 15218 1 64 . 1 1 6 6 PRO CA C 13 61.8 0.1 . 1 . . . . 6 PRO CA . 15218 1 65 . 1 1 6 6 PRO CB C 13 31.5 0.1 . 1 . . . . 6 PRO CB . 15218 1 66 . 1 1 6 6 PRO CG C 13 26.3 0.1 . 1 . . . . 6 PRO CG . 15218 1 67 . 1 1 6 6 PRO CD C 13 50.1 0.1 . 1 . . . . 6 PRO CD . 15218 1 68 . 1 1 7 7 ARG H H 1 7.900 0.005 . 1 . . . . 7 ARG H . 15218 1 69 . 1 1 7 7 ARG HA H 1 4.216 0.005 . 1 . . . . 7 ARG HA . 15218 1 70 . 1 1 7 7 ARG HB2 H 1 1.741 0.005 . 2 . . . . 7 ARG HB2 . 15218 1 71 . 1 1 7 7 ARG HB3 H 1 1.872 0.005 . 2 . . . . 7 ARG HB3 . 15218 1 72 . 1 1 7 7 ARG HG2 H 1 1.620 0.005 . 1 . . . . 7 ARG HG2 . 15218 1 73 . 1 1 7 7 ARG HG3 H 1 1.620 0.005 . 1 . . . . 7 ARG HG3 . 15218 1 74 . 1 1 7 7 ARG HD2 H 1 3.198 0.005 . 1 . . . . 7 ARG HD2 . 15218 1 75 . 1 1 7 7 ARG HD3 H 1 3.198 0.005 . 1 . . . . 7 ARG HD3 . 15218 1 76 . 1 1 7 7 ARG HE H 1 7.160 0.005 . 1 . . . . 7 ARG HE . 15218 1 77 . 1 1 7 7 ARG CA C 13 55.9 0.1 . 1 . . . . 7 ARG CA . 15218 1 78 . 1 1 7 7 ARG CB C 13 30.5 0.1 . 1 . . . . 7 ARG CB . 15218 1 79 . 1 1 7 7 ARG CG C 13 26.3 0.1 . 1 . . . . 7 ARG CG . 15218 1 80 . 1 1 7 7 ARG CD C 13 42.9 0.1 . 1 . . . . 7 ARG CD . 15218 1 stop_ save_