################################### # 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 30346 _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 NOESY' . . . 30346 1 2 '2D DQF-COSY' . . . 30346 1 3 '2D 1H-15N HSQC' . . . 30346 1 4 '2D 1H-1H TOCSY' . . . 30346 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 DPN H H 1 8.021 0.002 . 1 . . 46 . A 1 DPN H1 . 30346 1 2 . 1 1 1 1 DPN HA H 1 4.764 0.003 . 1 . . 47 . A 1 DPN HA . 30346 1 3 . 1 1 1 1 DPN HB2 H 1 3.305 0.006 . 2 . . 49 . A 1 DPN HB2 . 30346 1 4 . 1 1 1 1 DPN HB3 H 1 2.947 0.003 . 2 . . 50 . A 1 DPN HB3 . 30346 1 5 . 1 1 2 2 BE2 H3 H 1 7.849 0.001 . 1 . . 55 . A 2 BE2 H3 . 30346 1 6 . 1 1 2 2 BE2 H6 H 1 7.438 0.005 . 1 . . 56 . A 2 BE2 H6 . 30346 1 7 . 1 1 2 2 BE2 HN21 H 1 10.578 0.001 . 1 . . 1 . A 2 BE2 HN21 . 30346 1 8 . 1 1 3 3 PHE H H 1 7.906 0.002 . 1 . . 42 . A 3 PHE H . 30346 1 9 . 1 1 3 3 PHE HA H 1 4.677 0.002 . 1 . . 43 . A 3 PHE HA . 30346 1 10 . 1 1 3 3 PHE HB2 H 1 3.006 0.001 . 2 . . 44 . A 3 PHE HB2 . 30346 1 11 . 1 1 3 3 PHE HB3 H 1 2.959 0.004 . 2 . . 45 . A 3 PHE HB3 . 30346 1 12 . 1 1 4 4 DPN H H 1 7.926 0.002 . 1 . . 38 . A 4 DPN H . 30346 1 13 . 1 1 4 4 DPN HA H 1 4.930 0.003 . 1 . . 39 . A 4 DPN HA . 30346 1 14 . 1 1 4 4 DPN HB2 H 1 2.926 0.006 . 2 . . 40 . A 4 DPN HB2 . 30346 1 15 . 1 1 4 4 DPN HB3 H 1 2.893 0.002 . 2 . . 41 . A 4 DPN HB3 . 30346 1 16 . 1 1 5 5 ASN H H 1 8.397 0.003 . 1 . . 34 . A 5 ASN H . 30346 1 17 . 1 1 5 5 ASN HA H 1 4.637 0.001 . 1 . . 35 . A 5 ASN HA . 30346 1 18 . 1 1 5 5 ASN HB2 H 1 2.603 0.006 . 2 . . 36 . A 5 ASN HB2 . 30346 1 19 . 1 1 5 5 ASN HB3 H 1 2.802 0.004 . 2 . . 37 . A 5 ASN HB3 . 30346 1 20 . 1 1 5 5 ASN HD21 H 1 7.298 0.001 . 1 . . 51 . A 5 ASN HD21 . 30346 1 21 . 1 1 5 5 ASN HD22 H 1 6.640 0.002 . 1 . . 52 . A 5 ASN HD22 . 30346 1 22 . 1 1 6 6 GLN H H 1 8.358 0.001 . 1 . . 29 . A 6 GLN H . 30346 1 23 . 1 1 6 6 GLN HA H 1 3.952 0.002 . 1 . . 28 . A 6 GLN HA . 30346 1 24 . 1 1 6 6 GLN HB2 H 1 1.728 0.003 . 2 . . 30 . A 6 GLN HB2 . 30346 1 25 . 1 1 6 6 GLN HB3 H 1 1.728 0.003 . 2 . . 31 . A 6 GLN HB3 . 30346 1 26 . 1 1 6 6 GLN HG2 H 1 1.924 0.005 . 2 . . 32 . A 6 GLN HG2 . 30346 1 27 . 1 1 6 6 GLN HG3 H 1 1.860 0.002 . 2 . . 33 . A 6 GLN HG3 . 30346 1 28 . 1 1 6 6 GLN HE21 H 1 7.069 0.001 . 1 . . 53 . A 6 GLN HE21 . 30346 1 29 . 1 1 6 6 GLN HE22 H 1 6.570 0.003 . 1 . . 54 . A 6 GLN HE22 . 30346 1 30 . 1 1 7 7 TYR H H 1 8.020 0.001 . 1 . . 7 . A 7 TYR H . 30346 1 31 . 1 1 7 7 TYR HA H 1 4.392 0.004 . 1 . . 6 . A 7 TYR HA . 30346 1 32 . 1 1 7 7 TYR HB2 H 1 3.053 0.007 . 2 . . 4 . A 7 TYR HB2 . 30346 1 33 . 1 1 7 7 TYR HB3 H 1 2.863 0.006 . 2 . . 5 . A 7 TYR HB3 . 30346 1 34 . 1 1 7 7 TYR HD1 H 1 7.027 0.002 . 1 . . 2 . A 7 TYR HD1 . 30346 1 35 . 1 1 7 7 TYR HD2 H 1 7.027 0.002 . 1 . . 2 . A 7 TYR HD2 . 30346 1 36 . 1 1 7 7 TYR HE1 H 1 6.734 0.003 . 1 . . 3 . A 7 TYR HE1 . 30346 1 37 . 1 1 7 7 TYR HE2 H 1 6.734 0.003 . 1 . . 3 . A 7 TYR HE2 . 30346 1 38 . 1 1 8 8 VAL H H 1 7.613 0.002 . 1 . . 15 . A 8 VAL H . 30346 1 39 . 1 1 8 8 VAL HA H 1 4.082 0.002 . 1 . . 16 . A 8 VAL HA . 30346 1 40 . 1 1 8 8 VAL HB H 1 1.911 0.003 . 1 . . 17 . A 8 VAL HB . 30346 1 41 . 1 1 8 8 VAL HG11 H 1 0.811 0.001 . 1 . . 18 . A 8 VAL HG11 . 30346 1 42 . 1 1 8 8 VAL HG12 H 1 0.811 0.001 . 1 . . 18 . A 8 VAL HG12 . 30346 1 43 . 1 1 8 8 VAL HG13 H 1 0.811 0.001 . 1 . . 18 . A 8 VAL HG13 . 30346 1 44 . 1 1 8 8 VAL HG21 H 1 0.811 0.001 . 1 . . 19 . A 8 VAL HG21 . 30346 1 45 . 1 1 8 8 VAL HG22 H 1 0.811 0.001 . 1 . . 19 . A 8 VAL HG22 . 30346 1 46 . 1 1 8 8 VAL HG23 H 1 0.811 0.001 . 1 . . 19 . A 8 VAL HG23 . 30346 1 47 . 1 1 9 9 ORN H H 1 7.935 0.002 . 1 . . 20 . A 9 ORN H . 30346 1 48 . 1 1 9 9 ORN HA H 1 4.515 0.003 . 1 . . 25 . A 9 ORN HA . 30346 1 49 . 1 1 9 9 ORN HB2 H 1 1.647 0.001 . 2 . . 23 . A 9 ORN HB2 . 30346 1 50 . 1 1 9 9 ORN HB3 H 1 1.759 0.006 . 2 . . 24 . A 9 ORN HB3 . 30346 1 51 . 1 1 9 9 ORN HD2 H 1 2.802 0.000 . 1 . . 26 . A 9 ORN HD2 . 30346 1 52 . 1 1 9 9 ORN HD3 H 1 2.802 0.000 . 1 . . 27 . A 9 ORN HD3 . 30346 1 53 . 1 1 9 9 ORN HG2 H 1 1.549 0.003 . 2 . . 21 . A 9 ORN HG2 . 30346 1 54 . 1 1 9 9 ORN HG3 H 1 1.549 0.003 . 2 . . 22 . A 9 ORN HG3 . 30346 1 55 . 1 1 10 10 LEU H H 1 7.512 0.001 . 1 . . 11 . A 10 LEU H . 30346 1 56 . 1 1 10 10 LEU HA H 1 4.472 0.002 . 1 . . 14 . A 10 LEU HA . 30346 1 57 . 1 1 10 10 LEU HB2 H 1 1.241 0.002 . 1 . . 8 . A 10 LEU HB2 . 30346 1 58 . 1 1 10 10 LEU HB3 H 1 1.241 0.002 . 1 . . 9 . A 10 LEU HB3 . 30346 1 59 . 1 1 10 10 LEU HG H 1 1.219 0.003 . 1 . . 10 . A 10 LEU HG . 30346 1 60 . 1 1 10 10 LEU HD11 H 1 0.792 0.003 . 2 . . 12 . A 10 LEU HD11 . 30346 1 61 . 1 1 10 10 LEU HD12 H 1 0.792 0.003 . 2 . . 12 . A 10 LEU HD12 . 30346 1 62 . 1 1 10 10 LEU HD13 H 1 0.792 0.003 . 2 . . 12 . A 10 LEU HD13 . 30346 1 63 . 1 1 10 10 LEU HD21 H 1 0.747 0.004 . 2 . . 13 . A 10 LEU HD21 . 30346 1 64 . 1 1 10 10 LEU HD22 H 1 0.747 0.004 . 2 . . 13 . A 10 LEU HD22 . 30346 1 65 . 1 1 10 10 LEU HD23 H 1 0.747 0.004 . 2 . . 13 . A 10 LEU HD23 . 30346 1 stop_ save_