################################### # 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 30357 _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' . . . 30357 1 2 '2D 1H-1H NOESY' . . . 30357 1 3 '2D 1H-15N HSQC' . . . 30357 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 DAR H H 1 7.875 0.01 . . . . . . A 1 DAR H1 . 30357 1 2 . 1 1 1 1 DAR N N 15 120.912 0.00 . . . . . . A 1 DAR N . 30357 1 3 . 1 1 1 1 DAR HA H 1 4.214 0.00 . . . . . . A 1 DAR HA . 30357 1 4 . 1 1 1 1 DAR HB3 H 1 1.766 0.00 . . . . . . A 1 DAR HB3 . 30357 1 5 . 1 1 1 1 DAR HD3 H 1 3.096 0.00 . . . . . . A 1 DAR HD3 . 30357 1 6 . 1 1 1 1 DAR HE H 1 7.104 0.00 . . . . . . A 1 DAR HE . 30357 1 7 . 1 1 1 1 DAR HG2 H 1 1.647 0.00 . . . . . . A 1 DAR HG2 . 30357 1 8 . 1 1 1 1 DAR HG3 H 1 1.503 0.00 . . . . . . A 1 DAR HG3 . 30357 1 9 . 1 1 2 2 GLN H H 1 8.236 0.01 . . . . . . A 2 GLN H . 30357 1 10 . 1 1 2 2 GLN HA H 1 4.373 0.00 . . . . . . A 2 GLN HA . 30357 1 11 . 1 1 2 2 GLN HB2 H 1 1.733 0.00 . . . . . . A 2 GLN HB2 . 30357 1 12 . 1 1 2 2 GLN HB3 H 1 1.733 0.00 . . . . . . A 2 GLN HB3 . 30357 1 13 . 1 1 2 2 GLN HG2 H 1 2.031 0.00 . . . . . . A 2 GLN HG2 . 30357 1 14 . 1 1 2 2 GLN HG3 H 1 2.226 0.00 . . . . . . A 2 GLN HG3 . 30357 1 15 . 1 1 2 2 GLN HE21 H 1 7.524 0.01 . . . . . . A 2 GLN HE21 . 30357 1 16 . 1 1 2 2 GLN HE22 H 1 6.858 0.01 . . . . . . A 2 GLN HE22 . 30357 1 17 . 1 1 2 2 GLN N N 15 118.985 0.00 . . . . . . A 2 GLN N . 30357 1 18 . 1 1 2 2 GLN NE2 N 15 111.918 0.00 . . . . . . A 2 GLN NE2 . 30357 1 19 . 1 1 3 3 DPR HA H 1 4.227 0.00 . . . . . . A 3 DPR HA . 30357 1 20 . 1 1 3 3 DPR HB2 H 1 1.807 0.00 . . . . . . A 3 DPR HB2 . 30357 1 21 . 1 1 3 3 DPR HB3 H 1 2.278 0.00 . . . . . . A 3 DPR HB3 . 30357 1 22 . 1 1 3 3 DPR HD3 H 1 3.645 0.00 . . . . . . A 3 DPR HD3 . 30357 1 23 . 1 1 3 3 DPR HG3 H 1 1.939 0.00 . . . . . . A 3 DPR HG3 . 30357 1 24 . 1 1 4 4 DGN H H 1 8.157 0.01 . . . . . . A 4 DGN H . 30357 1 25 . 1 1 4 4 DGN N N 15 115.465 0.00 . . . . . . A 4 DGN N . 30357 1 26 . 1 1 4 4 DGN HA H 1 4.168 0.00 . . . . . . A 4 DGN HA . 30357 1 27 . 1 1 4 4 DGN HB3 H 1 1.940 0.00 . . . . . . A 4 DGN HB3 . 30357 1 28 . 1 1 4 4 DGN HE21 H 1 7.559 0.01 . . . . . . A 4 DGN HE21 . 30357 1 29 . 1 1 4 4 DGN HE22 H 1 6.844 0.01 . . . . . . A 4 DGN HE22 . 30357 1 30 . 1 1 4 4 DGN HG2 H 1 2.056 0.00 . . . . . . A 4 DGN HG2 . 30357 1 31 . 1 1 4 4 DGN HG3 H 1 2.286 0.00 . . . . . . A 4 DGN HG3 . 30357 1 32 . 1 1 4 4 DGN NE2 N 15 112.342 0.01 . . . . . . A 4 DGN NE2 . 30357 1 33 . 1 1 5 5 ARG H H 1 7.839 0.01 . . . . . . A 5 ARG H . 30357 1 34 . 1 1 5 5 ARG HA H 1 4.178 0.00 . . . . . . A 5 ARG HA . 30357 1 35 . 1 1 5 5 ARG HB2 H 1 1.742 0.00 . . . . . . A 5 ARG HB2 . 30357 1 36 . 1 1 5 5 ARG HB3 H 1 1.742 0.00 . . . . . . A 5 ARG HB3 . 30357 1 37 . 1 1 5 5 ARG HG2 H 1 1.677 0.00 . . . . . . A 5 ARG HG2 . 30357 1 38 . 1 1 5 5 ARG HG3 H 1 1.513 0.00 . . . . . . A 5 ARG HG3 . 30357 1 39 . 1 1 5 5 ARG HD2 H 1 3.096 0.00 . . . . . . A 5 ARG HD2 . 30357 1 40 . 1 1 5 5 ARG HD3 H 1 3.096 0.00 . . . . . . A 5 ARG HD3 . 30357 1 41 . 1 1 5 5 ARG HE H 1 7.127 0.00 . . . . . . A 5 ARG HE . 30357 1 42 . 1 1 5 5 ARG N N 15 120.528 0.00 . . . . . . A 5 ARG N . 30357 1 43 . 1 1 6 6 DGL H H 1 8.055 0.01 . . . . . . A 6 DGL H . 30357 1 44 . 1 1 6 6 DGL N N 15 117.960 0.00 . . . . . . A 6 DGL N . 30357 1 45 . 1 1 6 6 DGL HA H 1 4.511 0.00 . . . . . . A 6 DGL HA . 30357 1 46 . 1 1 6 6 DGL HB3 H 1 1.732 0.00 . . . . . . A 6 DGL HB3 . 30357 1 47 . 1 1 6 6 DGL HG2 H 1 2.050 0.00 . . . . . . A 6 DGL HG2 . 30357 1 48 . 1 1 6 6 DGL HG3 H 1 2.310 0.00 . . . . . . A 6 DGL HG3 . 30357 1 49 . 1 1 7 7 PRO HA H 1 4.200 0.00 . . . . . . A 7 PRO HA . 30357 1 50 . 1 1 7 7 PRO HB2 H 1 1.839 0.00 . . . . . . A 7 PRO HB2 . 30357 1 51 . 1 1 7 7 PRO HB3 H 1 2.280 0.00 . . . . . . A 7 PRO HB3 . 30357 1 52 . 1 1 7 7 PRO HG2 H 1 1.939 0.00 . . . . . . A 7 PRO HG2 . 30357 1 53 . 1 1 7 7 PRO HG3 H 1 1.939 0.00 . . . . . . A 7 PRO HG3 . 30357 1 54 . 1 1 7 7 PRO HD2 H 1 3.674 0.00 . . . . . . A 7 PRO HD2 . 30357 1 55 . 1 1 7 7 PRO HD3 H 1 3.674 0.00 . . . . . . A 7 PRO HD3 . 30357 1 56 . 1 1 8 8 GLN H H 1 8.403 0.01 . . . . . . A 8 GLN H . 30357 1 57 . 1 1 8 8 GLN HA H 1 4.175 0.00 . . . . . . A 8 GLN HA . 30357 1 58 . 1 1 8 8 GLN HB2 H 1 1.941 0.00 . . . . . . A 8 GLN HB2 . 30357 1 59 . 1 1 8 8 GLN HB3 H 1 2.041 0.00 . . . . . . A 8 GLN HB3 . 30357 1 60 . 1 1 8 8 GLN HG2 H 1 2.180 0.00 . . . . . . A 8 GLN HG2 . 30357 1 61 . 1 1 8 8 GLN HG3 H 1 2.295 0.00 . . . . . . A 8 GLN HG3 . 30357 1 62 . 1 1 8 8 GLN HE21 H 1 7.593 0.01 . . . . . . A 8 GLN HE21 . 30357 1 63 . 1 1 8 8 GLN HE22 H 1 6.833 0.00 . . . . . . A 8 GLN HE22 . 30357 1 64 . 1 1 8 8 GLN N N 15 115.919 0.00 . . . . . . A 8 GLN N . 30357 1 65 . 1 1 8 8 GLN NE2 N 15 112.382 0.00 . . . . . . A 8 GLN NE2 . 30357 1 stop_ save_