################################### # 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 15460 _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 1 '2D 1H-1H trNOESY' . . . 15460 1 2 '2D 1H-1H TOCSY' . . . 15460 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 $DYANA . . 15460 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 4.10 0.020 . 1 . . . . 1 ALA HA . 15460 1 2 . 1 1 1 1 ALA HB1 H 1 1.51 0.020 . 1 . . . . 1 ALA HB . 15460 1 3 . 1 1 1 1 ALA HB2 H 1 1.51 0.020 . 1 . . . . 1 ALA HB . 15460 1 4 . 1 1 1 1 ALA HB3 H 1 1.51 0.020 . 1 . . . . 1 ALA HB . 15460 1 5 . 1 1 2 2 GLY H H 1 8.64 0.020 . 1 . . . . 2 GLY H . 15460 1 6 . 1 1 2 2 GLY HA2 H 1 3.95 0.020 . 2 . . . . 2 GLY HA2 . 15460 1 7 . 1 1 2 2 GLY HA3 H 1 3.95 0.020 . 2 . . . . 2 GLY HA3 . 15460 1 8 . 1 1 3 3 TYR H H 1 8.30 0.020 . 1 . . . . 3 TYR H . 15460 1 9 . 1 1 3 3 TYR HA H 1 4.56 0.020 . 1 . . . . 3 TYR HA . 15460 1 10 . 1 1 3 3 TYR HB2 H 1 3.00 0.020 . 2 . . . . 3 TYR HB2 . 15460 1 11 . 1 1 3 3 TYR HB3 H 1 2.94 0.020 . 2 . . . . 3 TYR HB3 . 15460 1 12 . 1 1 3 3 TYR HD2 H 1 7.10 0.020 . 1 . . . . 3 TYR HD2 . 15460 1 13 . 1 1 3 3 TYR HE2 H 1 6.81 0.020 . 1 . . . . 3 TYR HE2 . 15460 1 14 . 1 1 4 4 ASN H H 1 8.46 0.020 . 1 . . . . 4 ASN H . 15460 1 15 . 1 1 4 4 ASN HA H 1 4.61 0.020 . 1 . . . . 4 ASN HA . 15460 1 16 . 1 1 4 4 ASN HB2 H 1 2.64 0.020 . 2 . . . . 4 ASN HB2 . 15460 1 17 . 1 1 4 4 ASN HB3 H 1 2.72 0.020 . 2 . . . . 4 ASN HB3 . 15460 1 18 . 1 1 4 4 ASN HD21 H 1 7.60 0.020 . 2 . . . . 4 ASN HD21 . 15460 1 19 . 1 1 4 4 ASN HD22 H 1 6.94 0.020 . 2 . . . . 4 ASN HD22 . 15460 1 20 . 1 1 5 5 LEU H H 1 8.14 0.020 . 1 . . . . 5 LEU H . 15460 1 21 . 1 1 5 5 LEU HA H 1 4.20 0.020 . 1 . . . . 5 LEU HA . 15460 1 22 . 1 1 5 5 LEU HB3 H 1 1.46 0.020 . 2 . . . . 5 LEU HB3 . 15460 1 23 . 1 1 5 5 LEU HD11 H 1 0.89 0.020 . 2 . . . . 5 LEU HD1 . 15460 1 24 . 1 1 5 5 LEU HD12 H 1 0.89 0.020 . 2 . . . . 5 LEU HD1 . 15460 1 25 . 1 1 5 5 LEU HD13 H 1 0.89 0.020 . 2 . . . . 5 LEU HD1 . 15460 1 26 . 1 1 6 6 TYR H H 1 8.20 0.020 . 1 . . . . 6 TYR H . 15460 1 27 . 1 1 6 6 TYR HA H 1 4.49 0.020 . 1 . . . . 6 TYR HA . 15460 1 28 . 1 1 6 6 TYR HB2 H 1 3.00 0.020 . 2 . . . . 6 TYR HB2 . 15460 1 29 . 1 1 6 6 TYR HD2 H 1 7.10 0.020 . 1 . . . . 6 TYR HD2 . 15460 1 30 . 1 1 6 6 TYR HE2 H 1 6.81 0.020 . 1 . . . . 6 TYR HE2 . 15460 1 31 . 1 1 7 7 ARG H H 1 7.99 0.020 . 1 . . . . 7 ARG H . 15460 1 32 . 1 1 7 7 ARG HA H 1 4.21 0.020 . 1 . . . . 7 ARG HA . 15460 1 33 . 1 1 7 7 ARG HB2 H 1 1.75 0.020 . 2 . . . . 7 ARG HB2 . 15460 1 34 . 1 1 7 7 ARG HB3 H 1 1.65 0.020 . 2 . . . . 7 ARG HB3 . 15460 1 35 . 1 1 7 7 ARG HD2 H 1 3.16 0.020 . 2 . . . . 7 ARG HD2 . 15460 1 36 . 1 1 7 7 ARG HE H 1 7.18 0.020 . 1 . . . . 7 ARG HE . 15460 1 37 . 1 1 7 7 ARG HG2 H 1 1.53 0.020 . 2 . . . . 7 ARG HG2 . 15460 1 38 . 1 1 8 8 ALA H H 1 8.21 0.020 . 1 . . . . 8 ALA H . 15460 1 39 . 1 1 8 8 ALA HA H 1 4.23 0.020 . 1 . . . . 8 ALA HA . 15460 1 40 . 1 1 8 8 ALA HB1 H 1 1.37 0.020 . 1 . . . . 8 ALA HB . 15460 1 41 . 1 1 8 8 ALA HB2 H 1 1.37 0.020 . 1 . . . . 8 ALA HB . 15460 1 42 . 1 1 8 8 ALA HB3 H 1 1.37 0.020 . 1 . . . . 8 ALA HB . 15460 1 43 . 1 1 9 9 ILE H H 1 8.20 0.020 . 1 . . . . 9 ILE H . 15460 1 44 . 1 1 9 9 ILE HA H 1 4.11 0.020 . 1 . . . . 9 ILE HA . 15460 1 45 . 1 1 9 9 ILE HB H 1 1.75 0.020 . 1 . . . . 9 ILE HB . 15460 1 46 . 1 1 9 9 ILE HD11 H 1 0.84 0.020 . 1 . . . . 9 ILE HD1 . 15460 1 47 . 1 1 9 9 ILE HD12 H 1 0.84 0.020 . 1 . . . . 9 ILE HD1 . 15460 1 48 . 1 1 9 9 ILE HD13 H 1 0.84 0.020 . 1 . . . . 9 ILE HD1 . 15460 1 49 . 1 1 9 9 ILE HG12 H 1 1.48 0.020 . 2 . . . . 9 ILE HG12 . 15460 1 50 . 1 1 9 9 ILE HG13 H 1 1.19 0.020 . 2 . . . . 9 ILE HG13 . 15460 1 51 . 1 1 10 10 LYS H H 1 8.21 0.020 . 1 . . . . 10 LYS H . 15460 1 52 . 1 1 10 10 LYS HA H 1 4.11 0.020 . 1 . . . . 10 LYS HA . 15460 1 53 . 1 1 10 10 LYS HB2 H 1 1.75 0.020 . 2 . . . . 10 LYS HB2 . 15460 1 54 . 1 1 10 10 LYS HD3 H 1 1.67 0.020 . 2 . . . . 10 LYS HD3 . 15460 1 55 . 1 1 11 11 LYS H H 1 8.47 0.020 . 1 . . . . 11 LYS H . 15460 1 56 . 1 1 11 11 LYS HA H 1 4.31 0.020 . 1 . . . . 11 LYS HA . 15460 1 57 . 1 1 11 11 LYS HB2 H 1 1.75 0.020 . 2 . . . . 11 LYS HB2 . 15460 1 58 . 1 1 11 11 LYS HB3 H 1 1.80 0.020 . 2 . . . . 11 LYS HB3 . 15460 1 59 . 1 1 11 11 LYS HE3 H 1 3.00 0.020 . 2 . . . . 11 LYS HE3 . 15460 1 60 . 1 1 11 11 LYS HG2 H 1 1.45 0.020 . 2 . . . . 11 LYS HG2 . 15460 1 61 . 1 1 12 12 LYS H H 1 8.49 0.020 . 1 . . . . 12 LYS H . 15460 1 62 . 1 1 12 12 LYS HA H 1 4.27 0.020 . 1 . . . . 12 LYS HA . 15460 1 63 . 1 1 12 12 LYS HB2 H 1 1.78 0.020 . 2 . . . . 12 LYS HB2 . 15460 1 64 . 1 1 12 12 LYS HE3 H 1 2.99 0.020 . 2 . . . . 12 LYS HE3 . 15460 1 stop_ save_