################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7295 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 DQF-COSY 1 $sample_1 isotropic 7295 1 2 'TOCSY (HOHAHA)' 1 $sample_1 isotropic 7295 1 3 ROESY 1 $sample_1 isotropic 7295 1 4 NOESY 1 $sample_1 isotropic 7295 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 2 $gifa_v4.0 . . 7295 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 ASP H H 1 8.28 0.02 . 1 . . . . 1 ASP H . 7295 1 2 . 1 1 1 1 ASP HA H 1 4.43 0.02 . 1 . . . . 1 ASP HA . 7295 1 3 . 1 1 1 1 ASP HB2 H 1 2.32 0.02 . 2 . . . . 1 ASP HB2 . 7295 1 4 . 1 1 1 1 ASP HB3 H 1 2.38 0.02 . 2 . . . . 1 ASP HB3 . 7295 1 5 . 1 1 1 1 ASP HD2 H 1 12.30 0.02 . 1 . . . . 1 ASP HD2 . 7295 1 6 . 1 1 2 2 DTY H H 1 8.56 0.02 . 1 . . . . 2 TYR H . 7295 1 7 . 1 1 2 2 DTY HA H 1 4.31 0.02 . 1 . . . . 2 TYR HA . 7295 1 8 . 1 1 2 2 DTY HB2 H 1 3.00 0.02 . 1 . . . . 2 TYR HB2 . 7295 1 9 . 1 1 2 2 DTY HB3 H 1 2.69 0.02 . 1 . . . . 2 TYR HB3 . 7295 1 10 . 1 1 2 2 DTY HD1 H 1 7.00 0.02 . 3 . . . . 2 TYR HD1 . 7295 1 11 . 1 1 2 2 DTY HD2 H 1 7.06 0.02 . 3 . . . . 2 TYR HD2 . 7295 1 12 . 1 1 2 2 DTY HE1 H 1 6.65 0.02 . 3 . . . . 2 TYR HE1 . 7295 1 13 . 1 1 2 2 DTY HE2 H 1 6.66 0.02 . 3 . . . . 2 TYR HE2 . 7295 1 14 . 1 1 2 2 DTY HH H 1 9.19 0.02 . 1 . . . . 2 TYR HH . 7295 1 15 . 1 1 3 3 DSG H H 1 8.03 0.02 . 1 . . . . 3 ASN H . 7295 1 16 . 1 1 3 3 DSG HA H 1 4.51 0.02 . 1 . . . . 3 ASN HA . 7295 1 17 . 1 1 3 3 DSG HB2 H 1 2.51 0.02 . 2 . . . . 3 ASN HB2 . 7295 1 18 . 1 1 3 3 DSG HB3 H 1 2.64 0.02 . 2 . . . . 3 ASN HB3 . 7295 1 19 . 1 1 3 3 DSG HD21 H 1 6.97 0.02 . 2 . . . . 3 ASN HD21 . 7295 1 20 . 1 1 3 3 DSG HD22 H 1 7.37 0.02 . 2 . . . . 3 ASN HD22 . 7295 1 21 . 1 1 4 4 SER H H 1 7.76 0.02 . 1 . . . . 4 SER H . 7295 1 22 . 1 1 4 4 SER HA H 1 4.10 0.02 . 1 . . . . 4 SER HA . 7295 1 23 . 1 1 4 4 SER HB2 H 1 3.64 0.02 . 1 . . . . 4 SER HB2 . 7295 1 24 . 1 1 4 4 SER HB3 H 1 3.64 0.02 . 1 . . . . 4 SER HB3 . 7295 1 25 . 1 1 5 5 GLN H H 1 7.91 0.02 . 1 . . . . 5 GLN H . 7295 1 26 . 1 1 5 5 GLN HA H 1 4.16 0.02 . 1 . . . . 5 GLN HA . 7295 1 27 . 1 1 5 5 GLN HB2 H 1 1.87 0.02 . 1 . . . . 5 GLN HB2 . 7295 1 28 . 1 1 5 5 GLN HB3 H 1 1.96 0.02 . 1 . . . . 5 GLN HB3 . 7295 1 29 . 1 1 5 5 GLN HG2 H 1 2.12 0.02 . 2 . . . . 5 GLN HG2 . 7295 1 30 . 1 1 5 5 GLN HG3 H 1 2.16 0.02 . 2 . . . . 5 GLN HG3 . 7295 1 31 . 1 1 5 5 GLN HE21 H 1 6.84 0.02 . 2 . . . . 5 GLN HE21 . 7295 1 32 . 1 1 5 5 GLN HE22 H 1 7.30 0.02 . 2 . . . . 5 GLN HE22 . 7295 1 33 . 1 1 6 6 DSN H H 1 7.81 0.02 . 1 . . . . 6 SER H . 7295 1 34 . 1 1 6 6 DSN HA H 1 4.36 0.02 . 1 . . . . 6 SER HA . 7295 1 35 . 1 1 6 6 DSN HB2 H 1 3.56 0.02 . 1 . . . . 6 SER HB2 . 7295 1 36 . 1 1 6 6 DSN HB3 H 1 3.56 0.02 . 1 . . . . 6 SER HB3 . 7295 1 37 . 1 1 7 7 THR H H 1 7.75 0.02 . 1 . . . . 7 THR H . 7295 1 38 . 1 1 7 7 THR HA H 1 4.01 0.02 . 1 . . . . 7 THR HA . 7295 1 39 . 1 1 7 7 THR HB H 1 4.23 0.02 . 1 . . . . 7 THR HB . 7295 1 40 . 1 1 7 7 THR HG1 H 1 4.87 0.02 . 1 . . . . 7 THR HG1 . 7295 1 41 . 1 1 7 7 THR HG21 H 1 1.04 0.02 . 1 . . . . 7 THR HG2 . 7295 1 42 . 1 1 7 7 THR HG22 H 1 1.04 0.02 . 1 . . . . 7 THR HG2 . 7295 1 43 . 1 1 7 7 THR HG23 H 1 1.04 0.02 . 1 . . . . 7 THR HG2 . 7295 1 44 . 1 1 8 8 BAL H H 1 7.16 0.02 . 1 . . . . 8 BAL H . 7295 1 45 . 1 1 8 8 BAL HA1 H 1 2.32 0.02 . 2 . . . . 8 BAL HA2 . 7295 1 46 . 1 1 8 8 BAL HA2 H 1 2.32 0.02 . 2 . . . . 8 BAL HA3 . 7295 1 47 . 1 1 8 8 BAL HB2 H 1 3.29 0.02 . 2 . . . . 8 BAL HB2 . 7295 1 48 . 1 1 8 8 BAL HB3 H 1 3.40 0.02 . 2 . . . . 8 BAL HB3 . 7295 1 stop_ save_