################################### # 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 30361 _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 $chem_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 TOCSY' . . . 30361 1 2 '2D 1H-1H NOESY' . . . 30361 1 3 '2D 1H-1H TOCSY' . . . 30361 1 4 '2D 1H-1H NOESY' . . . 30361 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.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 DAL H H 1 7.723 0.00 . . . . . . A 1 DAL H1 . 30361 1 2 . 1 1 1 1 DAL HA H 1 3.977 0.00 . . . . . . A 1 DAL HA . 30361 1 3 . 1 1 1 1 DAL HB2 H 1 1.216 0.00 . . . . . . A 1 DAL HB2 . 30361 1 4 . 1 1 2 2 GLN H H 1 6.785 0.12 . . . . . . A 2 GLN H . 30361 1 5 . 1 1 2 2 GLN HA H 1 4.292 0.01 . . . . . . A 2 GLN HA . 30361 1 6 . 1 1 2 2 GLN HB2 H 1 1.944 0.00 . . . . . . A 2 GLN HB2 . 30361 1 7 . 1 1 2 2 GLN HB3 H 1 1.749 0.00 . . . . . . A 2 GLN HB3 . 30361 1 8 . 1 1 2 2 GLN HG2 H 1 2.147 0.00 . . . . . . A 2 GLN HG2 . 30361 1 9 . 1 1 2 2 GLN HG3 H 1 2.035 0.00 . . . . . . A 2 GLN HG3 . 30361 1 10 . 1 1 2 2 GLN HE21 H 1 6.721 0.00 . . . . . . A 2 GLN HE21 . 30361 1 11 . 1 1 2 2 GLN HE22 H 1 7.050 0.01 . . . . . . A 2 GLN HE22 . 30361 1 12 . 1 1 3 3 DPR HA H 1 4.179 0.00 . . . . . . A 3 DPR HA . 30361 1 13 . 1 1 3 3 DPR HB2 H 1 1.958 0.00 . . . . . . A 3 DPR HB2 . 30361 1 14 . 1 1 3 3 DPR HB3 H 1 1.563 0.00 . . . . . . A 3 DPR HB3 . 30361 1 15 . 1 1 3 3 DPR HD3 H 1 3.570 0.01 . . . . . . A 3 DPR HD3 . 30361 1 16 . 1 1 3 3 DPR HG2 H 1 1.876 0.00 . . . . . . A 3 DPR HG2 . 30361 1 17 . 1 1 3 3 DPR HG3 H 1 1.759 0.00 . . . . . . A 3 DPR HG3 . 30361 1 18 . 1 1 4 4 DCY H H 1 8.066 0.00 . . . . . . A 4 DCY H . 30361 1 19 . 1 1 4 4 DCY HA H 1 4.515 0.00 . . . . . . A 4 DCY HA . 30361 1 20 . 1 1 4 4 DCY HB2 H 1 3.038 0.00 . . . . . . A 4 DCY HB2 . 30361 1 21 . 1 1 4 4 DCY HB3 H 1 2.885 0.00 . . . . . . A 4 DCY HB3 . 30361 1 22 . 1 1 5 5 DLY H H 1 8.489 0.00 . . . . . . A 5 DLY H . 30361 1 23 . 1 1 5 5 DLY HA H 1 3.715 0.00 . . . . . . A 5 DLY HA . 30361 1 24 . 1 1 5 5 DLY HB3 H 1 1.409 0.00 . . . . . . A 5 DLY HB3 . 30361 1 25 . 1 1 5 5 DLY HD3 H 1 1.335 0.00 . . . . . . A 5 DLY HD3 . 30361 1 26 . 1 1 5 5 DLY HE3 H 1 2.637 0.00 . . . . . . A 5 DLY HE3 . 30361 1 27 . 1 1 5 5 DLY HG3 H 1 1.014 0.00 . . . . . . A 5 DLY HG3 . 30361 1 28 . 1 1 5 5 DLY HZ1 H 1 7.258 0.00 . . . . . . A 5 DLY HZ1 . 30361 1 29 . 1 1 6 6 ASP H H 1 8.752 0.01 . . . . . . A 6 ASP H . 30361 1 30 . 1 1 6 6 ASP HA H 1 4.494 0.00 . . . . . . A 6 ASP HA . 30361 1 31 . 1 1 6 6 ASP HB2 H 1 2.715 0.00 . . . . . . A 6 ASP HB2 . 30361 1 32 . 1 1 6 6 ASP HB3 H 1 2.442 0.00 . . . . . . A 6 ASP HB3 . 30361 1 33 . 1 1 7 7 SER H H 1 7.751 0.01 . . . . . . A 7 SER H . 30361 1 34 . 1 1 7 7 SER HA H 1 4.407 0.00 . . . . . . A 7 SER HA . 30361 1 35 . 1 1 7 7 SER HB2 H 1 3.166 0.00 . . . . . . A 7 SER HB2 . 30361 1 36 . 1 1 7 7 SER HB3 H 1 3.166 0.00 . . . . . . A 7 SER HB3 . 30361 1 37 . 1 1 8 8 DTY H H 1 8.496 0.01 . . . . . . A 8 DTY H . 30361 1 38 . 1 1 8 8 DTY HA H 1 4.656 0.00 . . . . . . A 8 DTY HA . 30361 1 39 . 1 1 8 8 DTY HB2 H 1 2.708 0.00 . . . . . . A 8 DTY HB2 . 30361 1 40 . 1 1 8 8 DTY HB3 H 1 2.376 0.00 . . . . . . A 8 DTY HB3 . 30361 1 41 . 1 1 8 8 DTY HD1 H 1 6.616 0.01 . . . . . . A 8 DTY HD1 . 30361 1 42 . 1 1 8 8 DTY HE1 H 1 6.481 0.01 . . . . . . A 8 DTY HE1 . 30361 1 43 . 1 1 9 9 DCY H H 1 8.563 0.01 . . . . . . A 9 DCY H . 30361 1 44 . 1 1 9 9 DCY HA H 1 5.075 0.00 . . . . . . A 9 DCY HA . 30361 1 45 . 1 1 9 9 DCY HB2 H 1 2.541 0.00 . . . . . . A 9 DCY HB2 . 30361 1 46 . 1 1 9 9 DCY HB3 H 1 2.449 0.00 . . . . . . A 9 DCY HB3 . 30361 1 47 . 1 1 10 10 PRO HA H 1 4.098 0.00 . . . . . . A 10 PRO HA . 30361 1 48 . 1 1 10 10 PRO HB2 H 1 2.022 0.00 . . . . . . A 10 PRO HB2 . 30361 1 49 . 1 1 10 10 PRO HB3 H 1 1.506 0.00 . . . . . . A 10 PRO HB3 . 30361 1 50 . 1 1 10 10 PRO HG2 H 1 1.760 0.00 . . . . . . A 10 PRO HG2 . 30361 1 51 . 1 1 10 10 PRO HG3 H 1 1.633 0.00 . . . . . . A 10 PRO HG3 . 30361 1 52 . 1 1 10 10 PRO HD2 H 1 3.481 0.01 . . . . . . A 10 PRO HD2 . 30361 1 53 . 1 1 10 10 PRO HD3 H 1 2.975 0.00 . . . . . . A 10 PRO HD3 . 30361 1 54 . 1 1 11 11 DSN H H 1 8.988 0.01 . . . . . . A 11 DSN H . 30361 1 55 . 1 1 11 11 DSN HA H 1 3.956 0.01 . . . . . . A 11 DSN HA . 30361 1 56 . 1 1 11 11 DSN HB2 H 1 3.740 0.00 . . . . . . A 11 DSN HB2 . 30361 1 57 . 1 1 11 11 DSN HB3 H 1 3.612 0.00 . . . . . . A 11 DSN HB3 . 30361 1 stop_ save_