################################### # 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 31021 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '1D 1H' . . . 31021 1 2 '2D NOESY' . . . 31021 1 3 '2D ROESY' . . . 31021 1 4 '2D TOCSY' . . . 31021 1 5 '2D DQF-COSY' . . . 31021 1 6 '2D 1H-13C HSQC-ed' . . . 31021 1 7 '2D 1H-15N HSQC' . . . 31021 1 8 '2D 1H-13C HMBC' . . . 31021 1 9 '2D 1H-13C HSQC-TOCSY' . . . 31021 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 7.36 0.02 . 1 . . . . A 1 DAL H1 . 31021 1 2 . 1 . 1 1 1 DAL N N 15 114.1 0.2 . 1 . . . . A 1 DAL N . 31021 1 3 . 1 . 1 1 1 DAL CA C 13 47.6 0.2 . 1 . . . . A 1 DAL CA . 31021 1 4 . 1 . 1 1 1 DAL CB C 13 17.0 0.2 . 1 . . . . A 1 DAL CB . 31021 1 5 . 1 . 1 1 1 DAL HA H 1 4.60 0.02 . 1 . . . . A 1 DAL HA . 31021 1 6 . 1 . 1 1 1 DAL HB2 H 1 1.17 0.02 . 1 . . . . A 1 DAL HB2 . 31021 1 7 . 1 . 1 2 2 DPR CA C 13 56.5 0.2 . 1 . . . . A 2 DPR CA . 31021 1 8 . 1 . 1 2 2 DPR CB C 13 29.2 0.2 . 1 . . . . A 2 DPR CB . 31021 1 9 . 1 . 1 2 2 DPR CD C 13 47.3 0.2 . 1 . . . . A 2 DPR CD . 31021 1 10 . 1 . 1 2 2 DPR CG C 13 25.3 0.2 . 1 . . . . A 2 DPR CG . 31021 1 11 . 1 . 1 2 2 DPR HA H 1 4.82 0.02 . 1 . . . . A 2 DPR HA . 31021 1 12 . 1 . 1 2 2 DPR HB2 H 1 2.06 0.02 . 1 . . . . A 2 DPR HB2 . 31021 1 13 . 1 . 1 2 2 DPR HB3 H 1 1.73 0.02 . 1 . . . . A 2 DPR HB3 . 31021 1 14 . 1 . 1 2 2 DPR HD2 H 1 3.59 0.02 . 1 . . . . A 2 DPR HD2 . 31021 1 15 . 1 . 1 2 2 DPR HD3 H 1 3.45 0.02 . 1 . . . . A 2 DPR HD3 . 31021 1 16 . 1 . 1 2 2 DPR HG2 H 1 2.13 0.02 . 1 . . . . A 2 DPR HG2 . 31021 1 17 . 1 . 1 2 2 DPR HG3 H 1 1.89 0.02 . 1 . . . . A 2 DPR HG3 . 31021 1 18 . 1 . 1 3 3 MLU C C 13 169.8 0.2 . 1 . . . . A 3 MLU C . 31021 1 19 . 1 . 1 3 3 MLU CA C 13 59.0 0.2 . 1 . . . . A 3 MLU CA . 31021 1 20 . 1 . 1 3 3 MLU CB C 13 36.3 0.2 . 1 . . . . A 3 MLU CB . 31021 1 21 . 1 . 1 3 3 MLU CD1 C 13 24.0 0.2 . 1 . . . . A 3 MLU CD1 . 31021 1 22 . 1 . 1 3 3 MLU CD2 C 13 22.5 0.2 . 1 . . . . A 3 MLU CD2 . 31021 1 23 . 1 . 1 3 3 MLU CG C 13 24.4 0.2 . 1 . . . . A 3 MLU CG . 31021 1 24 . 1 . 1 3 3 MLU CN C 13 29.3 0.2 . 1 . . . . A 3 MLU CN . 31021 1 25 . 1 . 1 3 3 MLU HA H 1 4.70 0.02 . 1 . . . . A 3 MLU HA . 31021 1 26 . 1 . 1 3 3 MLU HB2 H 1 1.81 0.02 . 1 . . . . A 3 MLU HB2 . 31021 1 27 . 1 . 1 3 3 MLU HB3 H 1 1.63 0.02 . 1 . . . . A 3 MLU HB3 . 31021 1 28 . 1 . 1 3 3 MLU HCN1 H 1 2.60 0.02 . 1 . . . . A 3 MLU HCN1 . 31021 1 29 . 1 . 1 3 3 MLU HD11 H 1 0.91 0.02 . 1 . . . . A 3 MLU HD11 . 31021 1 30 . 1 . 1 3 3 MLU HD21 H 1 0.89 0.02 . 1 . . . . A 3 MLU HD21 . 31021 1 31 . 1 . 1 3 3 MLU HG H 1 1.32 0.02 . 1 . . . . A 3 MLU HG . 31021 1 32 . 1 . 1 4 4 DVA H H 1 8.43 0.02 . 1 . . . . A 4 DVA H . 31021 1 33 . 1 . 1 4 4 DVA N N 15 115.6 0.2 . 1 . . . . A 4 DVA N . 31021 1 34 . 1 . 1 4 4 DVA CA C 13 61.0 0.2 . 1 . . . . A 4 DVA CA . 31021 1 35 . 1 . 1 4 4 DVA CB C 13 30.6 0.2 . 1 . . . . A 4 DVA CB . 31021 1 36 . 1 . 1 4 4 DVA CG1 C 13 19.6 0.2 . 1 . . . . A 4 DVA CG1 . 31021 1 37 . 1 . 1 4 4 DVA CG2 C 13 19.2 0.2 . 1 . . . . A 4 DVA CG2 . 31021 1 38 . 1 . 1 4 4 DVA HA H 1 4.01 0.02 . 1 . . . . A 4 DVA HA . 31021 1 39 . 1 . 1 4 4 DVA HB H 1 2.03 0.02 . 1 . . . . A 4 DVA HB . 31021 1 40 . 1 . 1 4 4 DVA HG11 H 1 0.85 0.02 . 1 . . . . A 4 DVA HG11 . 31021 1 41 . 1 . 1 4 4 DVA HG21 H 1 0.86 0.02 . 1 . . . . A 4 DVA HG21 . 31021 1 42 . 1 . 1 5 5 DAL H H 1 7.35 0.02 . 1 . . . . A 5 DAL H . 31021 1 43 . 1 . 1 5 5 DAL N N 15 117.3 0.2 . 1 . . . . A 5 DAL N . 31021 1 44 . 1 . 1 5 5 DAL CA C 13 46.1 0.2 . 1 . . . . A 5 DAL CA . 31021 1 45 . 1 . 1 5 5 DAL CB C 13 18.2 0.2 . 1 . . . . A 5 DAL CB . 31021 1 46 . 1 . 1 5 5 DAL HA H 1 4.76 0.02 . 1 . . . . A 5 DAL HA . 31021 1 47 . 1 . 1 5 5 DAL HB1 H 1 1.13 0.02 . 1 . . . . A 5 DAL HB1 . 31021 1 48 . 1 . 1 6 6 DPR CA C 13 57.6 0.2 . 1 . . . . A 6 DPR CA . 31021 1 49 . 1 . 1 6 6 DPR CB C 13 29.12 0.2 . 1 . . . . A 6 DPR CB . 31021 1 50 . 1 . 1 6 6 DPR CD C 13 48.1 0.2 . 1 . . . . A 6 DPR CD . 31021 1 51 . 1 . 1 6 6 DPR CG C 13 25.3 0.2 . 1 . . . . A 6 DPR CG . 31021 1 52 . 1 . 1 6 6 DPR HA H 1 4.61 0.02 . 1 . . . . A 6 DPR HA . 31021 1 53 . 1 . 1 6 6 DPR HB2 H 1 2.22 0.02 . 1 . . . . A 6 DPR HB2 . 31021 1 54 . 1 . 1 6 6 DPR HB3 H 1 1.76 0.02 . 1 . . . . A 6 DPR HB3 . 31021 1 55 . 1 . 1 6 6 DPR HD2 H 1 3.67 0.02 . 1 . . . . A 6 DPR HD2 . 31021 1 56 . 1 . 1 6 6 DPR HD3 H 1 3.67 0.02 . 1 . . . . A 6 DPR HD3 . 31021 1 57 . 1 . 1 6 6 DPR HG2 H 1 2.06 0.02 . 1 . . . . A 6 DPR HG2 . 31021 1 58 . 1 . 1 6 6 DPR HG3 H 1 1.89 0.02 . 1 . . . . A 6 DPR HG3 . 31021 1 59 . 1 . 1 7 7 MLU CA C 13 68.4 0.2 . 1 . . . . A 7 MLU CA . 31021 1 60 . 1 . 1 7 7 MLU CB C 13 38.3 0.2 . 1 . . . . A 7 MLU CB . 31021 1 61 . 1 . 1 7 7 MLU CD1 C 13 23.5 0.2 . 1 . . . . A 7 MLU CD1 . 31021 1 62 . 1 . 1 7 7 MLU CD2 C 13 22.1 0.2 . 1 . . . . A 7 MLU CD2 . 31021 1 63 . 1 . 1 7 7 MLU CG C 13 25.3 0.2 . 1 . . . . A 7 MLU CG . 31021 1 64 . 1 . 1 7 7 MLU CN C 13 40.9 0.2 . 1 . . . . A 7 MLU CN . 31021 1 65 . 1 . 1 7 7 MLU HA H 1 3.70 0.02 . 1 . . . . A 7 MLU HA . 31021 1 66 . 1 . 1 7 7 MLU HB2 H 1 2.22 0.02 . 1 . . . . A 7 MLU HB2 . 31021 1 67 . 1 . 1 7 7 MLU HB3 H 1 1.66 0.02 . 1 . . . . A 7 MLU HB3 . 31021 1 68 . 1 . 1 7 7 MLU HCN1 H 1 3.22 0.02 . 1 . . . . A 7 MLU HCN1 . 31021 1 69 . 1 . 1 7 7 MLU HD11 H 1 0.87 0.02 . 1 . . . . A 7 MLU HD11 . 31021 1 70 . 1 . 1 7 7 MLU HD21 H 1 0.88 0.02 . 1 . . . . A 7 MLU HD21 . 31021 1 71 . 1 . 1 7 7 MLU HG H 1 1.42 0.02 . 1 . . . . A 7 MLU HG . 31021 1 72 . 1 . 1 8 8 DVA H H 1 7.96 0.02 . 1 . . . . A 8 DVA H . 31021 1 73 . 1 . 1 8 8 DVA C C 13 170.8 0.2 . 1 . . . . A 8 DVA C . 31021 1 74 . 1 . 1 8 8 DVA N N 15 112.3 0.2 . 1 . . . . A 8 DVA N . 31021 1 75 . 1 . 1 8 8 DVA CA C 13 60.2 0.2 . 1 . . . . A 8 DVA CA . 31021 1 76 . 1 . 1 8 8 DVA CB C 13 31.3 0.2 . 1 . . . . A 8 DVA CB . 31021 1 77 . 1 . 1 8 8 DVA CG1 C 13 19.5 0.2 . 1 . . . . A 8 DVA CG1 . 31021 1 78 . 1 . 1 8 8 DVA CG2 C 13 18.4 0.2 . 1 . . . . A 8 DVA CG2 . 31021 1 79 . 1 . 1 8 8 DVA HA H 1 4.01 0.02 . 1 . . . . A 8 DVA HA . 31021 1 80 . 1 . 1 8 8 DVA HB H 1 1.84 0.02 . 1 . . . . A 8 DVA HB . 31021 1 81 . 1 . 1 8 8 DVA HG11 H 1 0.84 0.02 . 1 . . . . A 8 DVA HG11 . 31021 1 82 . 1 . 1 8 8 DVA HG21 H 1 0.77 0.02 . 1 . . . . A 8 DVA HG21 . 31021 1 stop_ save_