################################### # 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 20122 _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 DQF-COSY' . . . 20122 1 2 '2D 1H-1H TOCSY' . . . 20122 1 3 '2D 1H-1H NOESY' . . . 20122 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 $TOPSPIN . . 20122 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 PRO HA H 1 4.280 0.020 . 1 . . . . 1 PRO HA . 20122 1 2 . 1 1 1 1 PRO HB2 H 1 1.888 0.020 . 2 . . . . 1 PRO HB2 . 20122 1 3 . 1 1 1 1 PRO HB3 H 1 2.270 0.020 . 2 . . . . 1 PRO HB3 . 20122 1 4 . 1 1 1 1 PRO HD2 H 1 3.247 0.020 . 2 . . . . 1 PRO HD2 . 20122 1 5 . 1 1 1 1 PRO HD3 H 1 3.296 0.020 . 2 . . . . 1 PRO HD3 . 20122 1 6 . 1 1 1 1 PRO HG2 H 1 1.856 0.020 . 2 . . . . 1 PRO HG2 . 20122 1 7 . 1 1 1 1 PRO HG3 H 1 1.903 0.020 . 2 . . . . 1 PRO HG3 . 20122 1 8 . 1 1 2 2 PHE H H 1 8.603 0.020 . 1 . . . . 2 PHE H . 20122 1 9 . 1 1 2 2 PHE HA H 1 4.651 0.020 . 1 . . . . 2 PHE HA . 20122 1 10 . 1 1 2 2 PHE HB2 H 1 2.874 0.020 . 2 . . . . 2 PHE HB2 . 20122 1 11 . 1 1 2 2 PHE HB3 H 1 2.962 0.020 . 2 . . . . 2 PHE HB3 . 20122 1 12 . 1 1 2 2 PHE HD1 H 1 7.086 0.020 . 1 . . . . 2 PHE HD1 . 20122 1 13 . 1 1 2 2 PHE HD2 H 1 7.086 0.020 . 1 . . . . 2 PHE HD2 . 20122 1 14 . 1 1 2 2 PHE HE1 H 1 7.195 0.020 . 1 . . . . 2 PHE HE1 . 20122 1 15 . 1 1 2 2 PHE HE2 H 1 7.195 0.020 . 1 . . . . 2 PHE HE2 . 20122 1 16 . 1 1 3 3 CYS H H 1 8.427 0.020 . 1 . . . . 3 CYS H . 20122 1 17 . 1 1 3 3 CYS HA H 1 5.015 0.020 . 1 . . . . 3 CYS HA . 20122 1 18 . 1 1 3 3 CYS HB2 H 1 2.894 0.020 . 1 . . . . 3 CYS HB2 . 20122 1 19 . 1 1 3 3 CYS HB3 H 1 2.894 0.020 . 1 . . . . 3 CYS HB3 . 20122 1 20 . 1 1 4 4 ASN H H 1 8.808 0.020 . 1 . . . . 4 ASN H . 20122 1 21 . 1 1 4 4 ASN HA H 1 4.495 0.020 . 1 . . . . 4 ASN HA . 20122 1 22 . 1 1 4 4 ASN HB2 H 1 2.615 0.020 . 2 . . . . 4 ASN HB2 . 20122 1 23 . 1 1 4 4 ASN HB3 H 1 2.933 0.020 . 2 . . . . 4 ASN HB3 . 20122 1 24 . 1 1 4 4 ASN HD21 H 1 7.006 0.020 . 2 . . . . 4 ASN HD21 . 20122 1 25 . 1 1 4 4 ASN HD22 H 1 7.677 0.020 . 2 . . . . 4 ASN HD22 . 20122 1 26 . 1 1 5 5 SER H H 1 7.975 0.020 . 1 . . . . 5 SER H . 20122 1 27 . 1 1 5 5 SER HA H 1 4.124 0.020 . 1 . . . . 5 SER HA . 20122 1 28 . 1 1 5 5 SER HB2 H 1 3.538 0.020 . 2 . . . . 5 SER HB2 . 20122 1 29 . 1 1 5 5 SER HB3 H 1 3.586 0.020 . 2 . . . . 5 SER HB3 . 20122 1 30 . 1 1 6 6 PHE H H 1 8.202 0.020 . 1 . . . . 6 PHE H . 20122 1 31 . 1 1 6 6 PHE HA H 1 4.412 0.020 . 1 . . . . 6 PHE HA . 20122 1 32 . 1 1 6 6 PHE HB2 H 1 3.127 0.020 . 2 . . . . 6 PHE HB2 . 20122 1 33 . 1 1 6 6 PHE HB3 H 1 3.008 0.020 . 2 . . . . 6 PHE HB3 . 20122 1 34 . 1 1 6 6 PHE HD1 H 1 7.138 0.020 . 1 . . . . 6 PHE HD1 . 20122 1 35 . 1 1 6 6 PHE HD2 H 1 7.138 0.020 . 1 . . . . 6 PHE HD2 . 20122 1 36 . 1 1 6 6 PHE HE1 H 1 7.232 0.020 . 1 . . . . 6 PHE HE1 . 20122 1 37 . 1 1 6 6 PHE HE2 H 1 7.232 0.020 . 1 . . . . 6 PHE HE2 . 20122 1 38 . 1 1 7 7 GLY H H 1 7.919 0.020 . 1 . . . . 7 GLY H . 20122 1 39 . 1 1 7 7 GLY HA2 H 1 3.650 0.020 . 2 . . . . 7 GLY HA2 . 20122 1 40 . 1 1 7 7 GLY HA3 H 1 4.045 0.020 . 2 . . . . 7 GLY HA3 . 20122 1 41 . 1 1 8 8 CYS H H 1 7.922 0.020 . 1 . . . . 8 CYS H . 20122 1 42 . 1 1 8 8 CYS HA H 1 4.866 0.020 . 1 . . . . 8 CYS HA . 20122 1 43 . 1 1 8 8 CYS HB2 H 1 2.776 0.020 . 1 . . . . 8 CYS HB2 . 20122 1 44 . 1 1 8 8 CYS HB3 H 1 2.776 0.020 . 1 . . . . 8 CYS HB3 . 20122 1 45 . 1 1 9 9 TYR H H 1 8.444 0.020 . 1 . . . . 9 TYR H . 20122 1 46 . 1 1 9 9 TYR HA H 1 4.495 0.020 . 1 . . . . 9 TYR HA . 20122 1 47 . 1 1 9 9 TYR HB2 H 1 2.615 0.020 . 2 . . . . 9 TYR HB2 . 20122 1 48 . 1 1 9 9 TYR HB3 H 1 2.928 0.020 . 2 . . . . 9 TYR HB3 . 20122 1 49 . 1 1 9 9 TYR HD1 H 1 6.640 0.020 . 1 . . . . 9 TYR HD1 . 20122 1 50 . 1 1 9 9 TYR HD2 H 1 6.897 0.020 . 1 . . . . 9 TYR HD2 . 20122 1 51 . 1 1 9 9 TYR HE1 H 1 6.638 0.020 . 1 . . . . 9 TYR HE1 . 20122 1 52 . 1 1 10 10 ASN H H 1 8.441 0.020 . 1 . . . . 10 ASN H . 20122 1 53 . 1 1 10 10 ASN HA H 1 4.486 0.020 . 1 . . . . 10 ASN HA . 20122 1 54 . 1 1 10 10 ASN HB2 H 1 2.664 0.020 . 2 . . . . 10 ASN HB2 . 20122 1 55 . 1 1 10 10 ASN HB3 H 1 2.559 0.020 . 2 . . . . 10 ASN HB3 . 20122 1 56 . 1 1 10 10 ASN HD21 H 1 6.786 0.020 . 2 . . . . 10 ASN HD21 . 20122 1 57 . 1 1 10 10 ASN HD22 H 1 7.448 0.020 . 2 . . . . 10 ASN HD22 . 20122 1 stop_ save_