################################### # 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 30360 _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' . . . 30360 1 2 '2D 1H-1H NOESY' . . . 30360 1 3 '2D 1H-1H TOCSY' . . . 30360 1 4 '2D 1H-1H NOESY' . . . 30360 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 GLU H H 1 8.542 0.00 . . . . . . A 1 GLU H1 . 30360 1 2 . 1 1 1 1 GLU HA H 1 4.471 0.00 . . . . . . A 1 GLU HA . 30360 1 3 . 1 1 1 1 GLU HB2 H 1 2.399 0.00 . . . . . . A 1 GLU HB2 . 30360 1 4 . 1 1 1 1 GLU HB3 H 1 1.903 0.00 . . . . . . A 1 GLU HB3 . 30360 1 5 . 1 1 1 1 GLU HG2 H 1 2.097 0.00 . . . . . . A 1 GLU HG2 . 30360 1 6 . 1 1 1 1 GLU HG3 H 1 2.097 0.00 . . . . . . A 1 GLU HG3 . 30360 1 7 . 1 1 2 2 DVA H H 1 8.304 0.00 . . . . . . A 2 DVA H . 30360 1 8 . 1 1 2 2 DVA HA H 1 3.914 0.00 . . . . . . A 2 DVA HA . 30360 1 9 . 1 1 2 2 DVA HB H 1 2.026 0.00 . . . . . . A 2 DVA HB . 30360 1 10 . 1 1 2 2 DVA HG11 H 1 0.871 0.00 . . . . . . A 2 DVA HG11 . 30360 1 11 . 1 1 3 3 ASP H H 1 8.590 0.00 . . . . . . A 3 ASP H . 30360 1 12 . 1 1 3 3 ASP HA H 1 4.904 0.00 . . . . . . A 3 ASP HA . 30360 1 13 . 1 1 3 3 ASP HB2 H 1 2.940 0.00 . . . . . . A 3 ASP HB2 . 30360 1 14 . 1 1 3 3 ASP HB3 H 1 2.680 0.00 . . . . . . A 3 ASP HB3 . 30360 1 15 . 1 1 4 4 PRO HA H 1 4.296 0.00 . . . . . . A 4 PRO HA . 30360 1 16 . 1 1 4 4 PRO HB2 H 1 1.897 0.00 . . . . . . A 4 PRO HB2 . 30360 1 17 . 1 1 4 4 PRO HB3 H 1 2.229 0.00 . . . . . . A 4 PRO HB3 . 30360 1 18 . 1 1 4 4 PRO HG2 H 1 1.970 0.00 . . . . . . A 4 PRO HG2 . 30360 1 19 . 1 1 4 4 PRO HG3 H 1 1.970 0.00 . . . . . . A 4 PRO HG3 . 30360 1 20 . 1 1 4 4 PRO HD2 H 1 3.695 0.00 . . . . . . A 4 PRO HD2 . 30360 1 21 . 1 1 4 4 PRO HD3 H 1 3.639 0.00 . . . . . . A 4 PRO HD3 . 30360 1 22 . 1 1 5 5 DGL H H 1 8.498 0.00 . . . . . . A 5 DGL H . 30360 1 23 . 1 1 5 5 DGL HA H 1 4.166 0.00 . . . . . . A 5 DGL HA . 30360 1 24 . 1 1 5 5 DGL HB2 H 1 1.715 0.00 . . . . . . A 5 DGL HB2 . 30360 1 25 . 1 1 5 5 DGL HB3 H 1 2.277 0.00 . . . . . . A 5 DGL HB3 . 30360 1 26 . 1 1 5 5 DGL HG3 H 1 2.018 0.00 . . . . . . A 5 DGL HG3 . 30360 1 27 . 1 1 6 6 DHI H H 1 7.874 0.00 . . . . . . A 6 DHI H . 30360 1 28 . 1 1 6 6 DHI HA H 1 5.033 0.00 . . . . . . A 6 DHI HA . 30360 1 29 . 1 1 6 6 DHI HB2 H 1 3.164 0.00 . . . . . . A 6 DHI HB2 . 30360 1 30 . 1 1 6 6 DHI HB3 H 1 3.068 0.00 . . . . . . A 6 DHI HB3 . 30360 1 31 . 1 1 6 6 DHI HD2 H 1 7.225 0.00 . . . . . . A 6 DHI HD2 . 30360 1 32 . 1 1 7 7 DPR HA H 1 4.303 0.00 . . . . . . A 7 DPR HA . 30360 1 33 . 1 1 7 7 DPR HB2 H 1 1.843 0.00 . . . . . . A 7 DPR HB2 . 30360 1 34 . 1 1 7 7 DPR HB3 H 1 2.204 0.00 . . . . . . A 7 DPR HB3 . 30360 1 35 . 1 1 7 7 DPR HD2 H 1 3.557 0.00 . . . . . . A 7 DPR HD2 . 30360 1 36 . 1 1 7 7 DPR HD3 H 1 3.519 0.00 . . . . . . A 7 DPR HD3 . 30360 1 37 . 1 1 7 7 DPR HG2 H 1 1.907 0.00 . . . . . . A 7 DPR HG2 . 30360 1 38 . 1 1 7 7 DPR HG3 H 1 1.977 0.00 . . . . . . A 7 DPR HG3 . 30360 1 39 . 1 1 8 8 ASN H H 1 8.610 0.00 . . . . . . A 8 ASN H . 30360 1 40 . 1 1 8 8 ASN HA H 1 4.800 0.01 . . . . . . A 8 ASN HA . 30360 1 41 . 1 1 8 8 ASN HB2 H 1 2.623 0.00 . . . . . . A 8 ASN HB2 . 30360 1 42 . 1 1 8 8 ASN HB3 H 1 2.801 0.00 . . . . . . A 8 ASN HB3 . 30360 1 43 . 1 1 8 8 ASN HD21 H 1 7.600 0.00 . . . . . . A 8 ASN HD21 . 30360 1 44 . 1 1 8 8 ASN HD22 H 1 6.900 0.00 . . . . . . A 8 ASN HD22 . 30360 1 45 . 1 1 9 9 DAL H H 1 8.105 0.00 . . . . . . A 9 DAL H . 30360 1 46 . 1 1 9 9 DAL HA H 1 4.637 0.00 . . . . . . A 9 DAL HA . 30360 1 47 . 1 1 9 9 DAL HB1 H 1 1.347 0.00 . . . . . . A 9 DAL HB1 . 30360 1 48 . 1 1 10 10 DPR HA H 1 4.412 0.00 . . . . . . A 10 DPR HA . 30360 1 49 . 1 1 10 10 DPR HB2 H 1 2.280 0.00 . . . . . . A 10 DPR HB2 . 30360 1 50 . 1 1 10 10 DPR HB3 H 1 1.889 0.00 . . . . . . A 10 DPR HB3 . 30360 1 51 . 1 1 10 10 DPR HD2 H 1 3.817 0.00 . . . . . . A 10 DPR HD2 . 30360 1 52 . 1 1 10 10 DPR HD3 H 1 3.615 0.00 . . . . . . A 10 DPR HD3 . 30360 1 53 . 1 1 10 10 DPR HG3 H 1 1.992 0.00 . . . . . . A 10 DPR HG3 . 30360 1 stop_ save_