################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34620 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 'STD all peaks of same ID' _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 COSY' . . . 34620 1 2 '2D 1H-1H TOCSY' . . . 34620 1 3 '2D 1H-1H ROESY' . . . 34620 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 CYS H H 1 8.41 0.0002 . 1 . . . . A 1 CYS H1 . 34620 1 2 . 1 . 1 1 1 CYS HA H 1 4.70 0.0002 . 1 . . . . A 1 CYS HA . 34620 1 3 . 1 . 1 1 1 CYS HB2 H 1 2.86 0 . 1 . . . . A 1 CYS HB2 . 34620 1 4 . 1 . 1 1 1 CYS HB3 H 1 2.86 0 . 1 . . . . A 1 CYS HB3 . 34620 1 5 . 1 . 1 1 1 CYS HG H 1 4.8 0 . 9 . . . . A 1 CYS HG . 34620 1 6 . 1 . 1 2 2 TYR H H 1 8.25 0.0016 . 1 . . . . A 2 TYR H . 34620 1 7 . 1 . 1 2 2 TYR HA H 1 4.86 0.0049 . 1 . . . . A 2 TYR HA . 34620 1 8 . 1 . 1 2 2 TYR HB2 H 1 3.27 0.0027 . 2 . . . . A 2 TYR HB2 . 34620 1 9 . 1 . 1 2 2 TYR HB3 H 1 3.00 0.0086 . 2 . . . . A 2 TYR HB3 . 34620 1 10 . 1 . 1 2 2 TYR HD1 H 1 7.25 0.0005 . 3 . . . . A 2 TYR HD1 . 34620 1 11 . 1 . 1 2 2 TYR HD2 H 1 7.25 0.0005 . 3 . . . . A 2 TYR HD2 . 34620 1 12 . 1 . 1 2 2 TYR HE1 H 1 6.91 0.0000 . 3 . . . . A 2 TYR HE1 . 34620 1 13 . 1 . 1 2 2 TYR HE2 H 1 6.91 0.0000 . 3 . . . . A 2 TYR HE2 . 34620 1 14 . 1 . 1 2 2 TYR HH H 1 4.8 0 . 9 . . . . A 2 TYR HH . 34620 1 15 . 1 . 1 3 3 ILE H H 1 7.85 0.0016 . 1 . . . . A 3 ILE H . 34620 1 16 . 1 . 1 3 3 ILE HA H 1 4.22 0.0002 . 1 . . . . A 3 ILE HA . 34620 1 17 . 1 . 1 3 3 ILE HB H 1 2.00 0.0002 . 1 . . . . A 3 ILE HB . 34620 1 18 . 1 . 1 3 3 ILE HG12 H 1 1.09 0.0000 . 2 . . . . A 3 ILE HG12 . 34620 1 19 . 1 . 1 3 3 ILE HG13 H 1 1.30 0.0019 . 2 . . . . A 3 ILE HG13 . 34620 1 20 . 1 . 1 3 3 ILE HG21 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HG21 . 34620 1 21 . 1 . 1 3 3 ILE HG22 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HG22 . 34620 1 22 . 1 . 1 3 3 ILE HG23 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HG23 . 34620 1 23 . 1 . 1 3 3 ILE HD11 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HD11 . 34620 1 24 . 1 . 1 3 3 ILE HD12 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HD12 . 34620 1 25 . 1 . 1 3 3 ILE HD13 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HD13 . 34620 1 26 . 1 . 1 4 4 GLN H H 1 8.22 0.0014 . 1 . . . . A 4 GLN H . 34620 1 27 . 1 . 1 4 4 GLN HA H 1 4.16 0.0037 . 1 . . . . A 4 GLN HA . 34620 1 28 . 1 . 1 4 4 GLN HB2 H 1 2.11 0.002 . 1 . . . . A 4 GLN HB2 . 34620 1 29 . 1 . 1 4 4 GLN HB3 H 1 2.11 0.002 . 1 . . . . A 4 GLN HB3 . 34620 1 30 . 1 . 1 4 4 GLN HG2 H 1 2.44 0.0017 . 1 . . . . A 4 GLN HG2 . 34620 1 31 . 1 . 1 4 4 GLN HG3 H 1 2.44 0.0017 . 1 . . . . A 4 GLN HG3 . 34620 1 32 . 1 . 1 4 4 GLN HE21 H 1 7.60 0 . 2 . . . . A 4 GLN HE21 . 34620 1 33 . 1 . 1 4 4 GLN HE22 H 1 6.96 0 . 2 . . . . A 4 GLN HE22 . 34620 1 34 . 1 . 1 5 5 ASN H H 1 8.34 0.0014 . 1 . . . . A 5 ASN H . 34620 1 35 . 1 . 1 5 5 ASN HA H 1 4.74 0.0012 . 1 . . . . A 5 ASN HA . 34620 1 36 . 1 . 1 5 5 ASN HB2 H 1 2.88 0.0002 . 1 . . . . A 5 ASN HB2 . 34620 1 37 . 1 . 1 5 5 ASN HB3 H 1 2.88 0.0002 . 1 . . . . A 5 ASN HB3 . 34620 1 38 . 1 . 1 5 5 ASN HD21 H 1 7.65 0 . 2 . . . . A 5 ASN HD21 . 34620 1 39 . 1 . 1 5 5 ASN HD22 H 1 6.96 0 . 2 . . . . A 5 ASN HD22 . 34620 1 40 . 1 . 1 6 6 CYS H H 1 7.92 0.0007 . 1 . . . . A 6 CYS H . 34620 1 41 . 1 . 1 6 6 CYS HA H 1 4.61 0 . 1 . . . . A 6 CYS HA . 34620 1 42 . 1 . 1 6 6 CYS HB2 H 1 3.15 0 . 2 . . . . A 6 CYS HB2 . 34620 1 43 . 1 . 1 6 6 CYS HB3 H 1 3.00 0 . 2 . . . . A 6 CYS HB3 . 34620 1 44 . 1 . 1 6 6 CYS HG H 1 4.8 0 . 9 . . . . A 6 CYS HG . 34620 1 45 . 1 . 1 7 7 PRO HA H 1 4.49 0 . 1 . . . . A 7 PRO HA . 34620 1 46 . 1 . 1 7 7 PRO HB2 H 1 1.98 0.005 . 2 . . . . A 7 PRO HB2 . 34620 1 47 . 1 . 1 7 7 PRO HB3 H 1 2.33 0.0045 . 2 . . . . A 7 PRO HB3 . 34620 1 48 . 1 . 1 7 7 PRO HG2 H 1 2.08 0.0017 . 1 . . . . A 7 PRO HG2 . 34620 1 49 . 1 . 1 7 7 PRO HG3 H 1 2.08 0.0017 . 1 . . . . A 7 PRO HG3 . 34620 1 50 . 1 . 1 7 7 PRO HD2 H 1 3.77 0.0047 . 1 . . . . A 7 PRO HD2 . 34620 1 51 . 1 . 1 7 7 PRO HD3 H 1 3.77 0.0047 . 1 . . . . A 7 PRO HD3 . 34620 1 52 . 1 . 1 8 8 LEU H H 1 8.51 0.0006 . 1 . . . . A 8 LEU H . 34620 1 53 . 1 . 1 8 8 LEU HA H 1 4.35 0.0002 . 1 . . . . A 8 LEU HA . 34620 1 54 . 1 . 1 8 8 LEU HB2 H 1 1.72 0 . 1 . . . . A 8 LEU HB2 . 34620 1 55 . 1 . 1 8 8 LEU HB3 H 1 1.72 0 . 1 . . . . A 8 LEU HB3 . 34620 1 56 . 1 . 1 8 8 LEU HG H 1 1.67 0 . 1 . . . . A 8 LEU HG . 34620 1 57 . 1 . 1 8 8 LEU HD11 H 1 0.97 0 . 1 . . . . A 8 LEU HD11 . 34620 1 58 . 1 . 1 8 8 LEU HD12 H 1 0.97 0 . 1 . . . . A 8 LEU HD12 . 34620 1 59 . 1 . 1 8 8 LEU HD13 H 1 0.97 0 . 1 . . . . A 8 LEU HD13 . 34620 1 60 . 1 . 1 8 8 LEU HD21 H 1 0.93 0 . 1 . . . . A 8 LEU HD21 . 34620 1 61 . 1 . 1 8 8 LEU HD22 H 1 0.93 0 . 1 . . . . A 8 LEU HD22 . 34620 1 62 . 1 . 1 8 8 LEU HD23 H 1 0.93 0 . 1 . . . . A 8 LEU HD23 . 34620 1 63 . 1 . 1 9 9 GLY H H 1 8.43 0.0002 . 1 . . . . A 9 GLY H . 34620 1 64 . 1 . 1 9 9 GLY HA2 H 1 3.97 0.0022 . 2 . . . . A 9 GLY HA2 . 34620 1 65 . 1 . 1 9 9 GLY HA3 H 1 3.92 0.00014 . 2 . . . . A 9 GLY HA3 . 34620 1 stop_ save_