################################### # 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 15031 _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 . _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 2 '2D TOCSY' . . . 15031 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 $VNMR . . 15031 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 GLY HA2 H 1 3.934 0.01 . 1 . . . . 1 GLY HA2 . 15031 1 2 . 1 1 1 1 GLY HA3 H 1 3.934 0.01 . 1 . . . . 1 GLY HA3 . 15031 1 3 . 1 1 2 2 CYS H H 1 9.171 0.01 . 1 . . . . 2 CYS H . 15031 1 4 . 1 1 2 2 CYS HA H 1 4.274 0.01 . 1 . . . . 2 CYS HA . 15031 1 5 . 1 1 2 2 CYS HB2 H 1 3.232 0.01 . 2 . . . . 2 CYS HB2 . 15031 1 6 . 1 1 2 2 CYS HB3 H 1 2.841 0.01 . 2 . . . . 2 CYS HB3 . 15031 1 7 . 1 1 3 3 CYS H H 1 8.732 0.01 . 1 . . . . 3 CYS H . 15031 1 8 . 1 1 3 3 CYS HA H 1 4.570 0.01 . 1 . . . . 3 CYS HA . 15031 1 9 . 1 1 3 3 CYS HB2 H 1 3.408 0.01 . 2 . . . . 3 CYS HB2 . 15031 1 10 . 1 1 3 3 CYS HB3 H 1 2.872 0.01 . 2 . . . . 3 CYS HB3 . 15031 1 11 . 1 1 4 4 SER H H 1 7.837 0.01 . 1 . . . . 4 SER H . 15031 1 12 . 1 1 4 4 SER HA H 1 4.093 0.01 . 1 . . . . 4 SER HA . 15031 1 13 . 1 1 4 4 SER HB2 H 1 3.939 0.01 . 2 . . . . 4 SER HB2 . 15031 1 14 . 1 1 4 4 SER HB3 H 1 3.999 0.01 . 2 . . . . 4 SER HB3 . 15031 1 15 . 1 1 5 5 THR H H 1 8.050 0.01 . 1 . . . . 5 THR H . 15031 1 16 . 1 1 5 5 THR HA H 1 4.940 0.01 . 1 . . . . 5 THR HA . 15031 1 17 . 1 1 5 5 THR HB H 1 4.376 0.01 . 1 . . . . 5 THR HB . 15031 1 18 . 1 1 5 5 THR HG21 H 1 1.340 0.01 . 1 . . . . 5 THR HG2 . 15031 1 19 . 1 1 5 5 THR HG22 H 1 1.340 0.01 . 1 . . . . 5 THR HG2 . 15031 1 20 . 1 1 5 5 THR HG23 H 1 1.340 0.01 . 1 . . . . 5 THR HG2 . 15031 1 21 . 1 1 6 6 PRO HA H 1 4.560 0.01 . 1 . . . . 6 PRO HA . 15031 1 22 . 1 1 6 6 PRO HB2 H 1 2.330 0.01 . 2 . . . . 6 PRO HB2 . 15031 1 23 . 1 1 6 6 PRO HB3 H 1 2.150 0.01 . 2 . . . . 6 PRO HB3 . 15031 1 24 . 1 1 6 6 PRO HG2 H 1 1.940 0.01 . 1 . . . . 6 PRO HG2 . 15031 1 25 . 1 1 6 6 PRO HG3 H 1 1.940 0.01 . 1 . . . . 6 PRO HG3 . 15031 1 26 . 1 1 6 6 PRO HD2 H 1 3.640 0.01 . 2 . . . . 6 PRO HD2 . 15031 1 27 . 1 1 6 6 PRO HD3 H 1 3.530 0.01 . 2 . . . . 6 PRO HD3 . 15031 1 28 . 1 1 7 7 PRO HA H 1 4.420 0.01 . 1 . . . . 7 PRO HA . 15031 1 29 . 1 1 7 7 PRO HD2 H 1 3.700 0.01 . 2 . . . . 7 PRO HD2 . 15031 1 30 . 1 1 7 7 PRO HD3 H 1 3.620 0.01 . 2 . . . . 7 PRO HD3 . 15031 1 31 . 1 1 8 8 CYS H H 1 7.604 0.01 . 1 . . . . 8 CYS H . 15031 1 32 . 1 1 8 8 CYS HA H 1 4.423 0.01 . 1 . . . . 8 CYS HA . 15031 1 33 . 1 1 8 8 CYS HB2 H 1 4.076 0.01 . 2 . . . . 8 CYS HB2 . 15031 1 34 . 1 1 8 8 CYS HB3 H 1 2.991 0.01 . 2 . . . . 8 CYS HB3 . 15031 1 35 . 1 1 9 9 ALA H H 1 8.694 0.01 . 1 . . . . 9 ALA H . 15031 1 36 . 1 1 9 9 ALA HA H 1 4.176 0.01 . 1 . . . . 9 ALA HA . 15031 1 37 . 1 1 9 9 ALA HB1 H 1 1.552 0.01 . 1 . . . . 9 ALA HB . 15031 1 38 . 1 1 9 9 ALA HB2 H 1 1.552 0.01 . 1 . . . . 9 ALA HB . 15031 1 39 . 1 1 9 9 ALA HB3 H 1 1.552 0.01 . 1 . . . . 9 ALA HB . 15031 1 40 . 1 1 10 10 VAL H H 1 7.915 0.01 . 1 . . . . 10 VAL H . 15031 1 41 . 1 1 10 10 VAL HA H 1 3.878 0.01 . 1 . . . . 10 VAL HA . 15031 1 42 . 1 1 10 10 VAL HB H 1 2.113 0.01 . 1 . . . . 10 VAL HB . 15031 1 43 . 1 1 10 10 VAL HG11 H 1 1.010 0.01 . 2 . . . . 10 VAL HG1 . 15031 1 44 . 1 1 10 10 VAL HG12 H 1 1.010 0.01 . 2 . . . . 10 VAL HG1 . 15031 1 45 . 1 1 10 10 VAL HG13 H 1 1.010 0.01 . 2 . . . . 10 VAL HG1 . 15031 1 46 . 1 1 10 10 VAL HG21 H 1 0.950 0.01 . 2 . . . . 10 VAL HG2 . 15031 1 47 . 1 1 10 10 VAL HG22 H 1 0.950 0.01 . 2 . . . . 10 VAL HG2 . 15031 1 48 . 1 1 10 10 VAL HG23 H 1 0.950 0.01 . 2 . . . . 10 VAL HG2 . 15031 1 49 . 1 1 11 11 LEU H H 1 6.869 0.01 . 1 . . . . 11 LEU H . 15031 1 50 . 1 1 11 11 LEU HA H 1 4.122 0.01 . 1 . . . . 11 LEU HA . 15031 1 51 . 1 1 11 11 LEU HB2 H 1 2.112 0.01 . 2 . . . . 11 LEU HB2 . 15031 1 52 . 1 1 11 11 LEU HG H 1 1.407 0.01 . 1 . . . . 11 LEU HG . 15031 1 53 . 1 1 11 11 LEU HD11 H 1 0.700 0.01 . 1 . . . . 11 LEU HD1 . 15031 1 54 . 1 1 11 11 LEU HD12 H 1 0.700 0.01 . 1 . . . . 11 LEU HD1 . 15031 1 55 . 1 1 11 11 LEU HD13 H 1 0.700 0.01 . 1 . . . . 11 LEU HD1 . 15031 1 56 . 1 1 11 11 LEU HD21 H 1 0.390 0.01 . 1 . . . . 11 LEU HD2 . 15031 1 57 . 1 1 11 11 LEU HD22 H 1 0.390 0.01 . 1 . . . . 11 LEU HD2 . 15031 1 58 . 1 1 11 11 LEU HD23 H 1 0.390 0.01 . 1 . . . . 11 LEU HD2 . 15031 1 59 . 1 1 12 12 TYR H H 1 7.665 0.01 . 1 . . . . 12 TYR H . 15031 1 60 . 1 1 12 12 TYR HA H 1 4.958 0.01 . 1 . . . . 12 TYR HA . 15031 1 61 . 1 1 12 12 TYR HB2 H 1 3.348 0.01 . 2 . . . . 12 TYR HB2 . 15031 1 62 . 1 1 12 12 TYR HB3 H 1 2.842 0.01 . 2 . . . . 12 TYR HB3 . 15031 1 63 . 1 1 12 12 TYR HD1 H 1 7.216 0.01 . 1 . . . . 12 TYR HD1 . 15031 1 64 . 1 1 12 12 TYR HD2 H 1 7.216 0.01 . 1 . . . . 12 TYR HD2 . 15031 1 65 . 1 1 12 12 TYR HE1 H 1 7.149 0.01 . 1 . . . . 12 TYR HE1 . 15031 1 66 . 1 1 12 12 TYR HE2 H 1 7.149 0.01 . 1 . . . . 12 TYR HE2 . 15031 1 67 . 1 1 13 13 CYS H H 1 8.472 0.01 . 1 . . . . 13 CYS H . 15031 1 68 . 1 1 13 13 CYS HA H 1 5.091 0.01 . 1 . . . . 13 CYS HA . 15031 1 69 . 1 1 13 13 CYS HB2 H 1 3.541 0.01 . 2 . . . . 13 CYS HB2 . 15031 1 70 . 1 1 13 13 CYS HB3 H 1 3.250 0.01 . 2 . . . . 13 CYS HB3 . 15031 1 stop_ save_