################################### # 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 34474 _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 '2D 1H-1H NOESY' . . . 34474 1 2 '2D 1H-1H TOCSY' . . . 34474 1 3 '2D 1H-13C HSQC' . . . 34474 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 LEU H H 1 8.02 0.00 . 1 . . . . A 1 LEU H1 . 34474 1 2 . 1 . 1 1 1 LEU HA H 1 4.26 0.00 . 1 . . . . A 1 LEU HA . 34474 1 3 . 1 . 1 1 1 LEU HB2 H 1 1.57 0.00 . . . . . . A 1 LEU HB2 . 34474 1 4 . 1 . 1 1 1 LEU HG H 1 1.42 0.00 . 1 . . . . A 1 LEU HG . 34474 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.89 0.00 . . . . . . A 1 LEU HD11 . 34474 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.89 0.00 . . . . . . A 1 LEU HD12 . 34474 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.89 0.00 . . . . . . A 1 LEU HD13 . 34474 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.88 0.00 . . . . . . A 1 LEU HD21 . 34474 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.88 0.00 . . . . . . A 1 LEU HD22 . 34474 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.88 0.00 . . . . . . A 1 LEU HD23 . 34474 1 11 . 1 . 1 1 1 LEU CA C 13 55.62 0.00 . 1 . . . . A 1 LEU CA . 34474 1 12 . 1 . 1 1 1 LEU CB C 13 41.83 0.00 . 1 . . . . A 1 LEU CB . 34474 1 13 . 1 . 1 1 1 LEU CG C 13 26.78 0.00 . 1 . . . . A 1 LEU CG . 34474 1 14 . 1 . 1 1 1 LEU CD1 C 13 24.65 0.00 . . . . . . A 1 LEU CD1 . 34474 1 15 . 1 . 1 1 1 LEU CD2 C 13 23.71 0.00 . . . . . . A 1 LEU CD2 . 34474 1 16 . 1 . 1 2 2 DGL H H 1 8.78 0.00 . 1 . . . . A 2 DGL H . 34474 1 17 . 1 . 1 2 2 DGL CA C 13 56.91 0.00 . 1 . . . . A 2 DGL CA . 34474 1 18 . 1 . 1 2 2 DGL CB C 13 36.18 0.00 . 1 . . . . A 2 DGL CB . 34474 1 19 . 1 . 1 2 2 DGL CG C 13 29.96 0.00 . 1 . . . . A 2 DGL CG . 34474 1 20 . 1 . 1 2 2 DGL HA H 1 4.25 0.00 . 1 . . . . A 2 DGL HA . 34474 1 21 . 1 . 1 2 2 DGL HB2 H 1 2.30 0.00 . . . . . . A 2 DGL HB2 . 34474 1 22 . 1 . 1 2 2 DGL HB3 H 1 2.23 0.00 . . . . . . A 2 DGL HB3 . 34474 1 23 . 1 . 1 2 2 DGL HG2 H 1 2.15 0.00 . . . . . . A 2 DGL HG2 . 34474 1 24 . 1 . 1 2 2 DGL HG3 H 1 1.92 0.00 . . . . . . A 2 DGL HG3 . 34474 1 25 . 1 . 1 3 3 DAR H H 1 8.16 0.00 . 1 . . . . A 3 DAR H . 34474 1 26 . 1 . 1 3 3 DAR CA C 13 56.90 0.00 . 1 . . . . A 3 DAR CA . 34474 1 27 . 1 . 1 3 3 DAR CB C 13 30.69 0.00 . 1 . . . . A 3 DAR CB . 34474 1 28 . 1 . 1 3 3 DAR CD C 13 43.31 0.00 . 1 . . . . A 3 DAR CD . 34474 1 29 . 1 . 1 3 3 DAR CG C 13 27.30 0.00 . 1 . . . . A 3 DAR CG . 34474 1 30 . 1 . 1 3 3 DAR HA H 1 4.26 0.00 . 1 . . . . A 3 DAR HA . 34474 1 31 . 1 . 1 3 3 DAR HB2 H 1 1.90 0.00 . . . . . . A 3 DAR HB2 . 34474 1 32 . 1 . 1 3 3 DAR HB3 H 1 1.86 0.00 . . . . . . A 3 DAR HB3 . 34474 1 33 . 1 . 1 3 3 DAR HD2 H 1 3.17 0.00 . . . . . . A 3 DAR HD2 . 34474 1 34 . 1 . 1 3 3 DAR HG2 H 1 1.66 0.00 . . . . . . A 3 DAR HG2 . 34474 1 35 . 1 . 1 3 3 DAR HG3 H 1 1.56 0.00 . . . . . . A 3 DAR HG3 . 34474 1 36 . 1 . 1 4 4 ARG H H 1 7.86 0.00 . 1 . . . . A 4 ARG H . 34474 1 37 . 1 . 1 4 4 ARG HA H 1 4.38 0.00 . 1 . . . . A 4 ARG HA . 34474 1 38 . 1 . 1 4 4 ARG HB2 H 1 1.73 0.00 . . . . . . A 4 ARG HB2 . 34474 1 39 . 1 . 1 4 4 ARG HB3 H 1 1.70 0.00 . . . . . . A 4 ARG HB3 . 34474 1 40 . 1 . 1 4 4 ARG HG2 H 1 1.53 0.00 . . . . . . A 4 ARG HG2 . 34474 1 41 . 1 . 1 4 4 ARG HG3 H 1 1.46 0.00 . . . . . . A 4 ARG HG3 . 34474 1 42 . 1 . 1 4 4 ARG HD2 H 1 3.11 0.00 . . . . . . A 4 ARG HD2 . 34474 1 43 . 1 . 1 4 4 ARG CA C 13 55.73 0.00 . 1 . . . . A 4 ARG CA . 34474 1 44 . 1 . 1 4 4 ARG CB C 13 31.46 0.00 . 1 . . . . A 4 ARG CB . 34474 1 45 . 1 . 1 4 4 ARG CG C 13 27.11 0.00 . 1 . . . . A 4 ARG CG . 34474 1 46 . 1 . 1 4 4 ARG CD C 13 43.27 0.00 . 1 . . . . A 4 ARG CD . 34474 1 47 . 1 . 1 5 5 TYR H H 1 8.60 0.00 . 1 . . . . A 5 TYR H . 34474 1 48 . 1 . 1 5 5 TYR HA H 1 4.63 0.00 . 1 . . . . A 5 TYR HA . 34474 1 49 . 1 . 1 5 5 TYR HB2 H 1 2.95 0.00 . . . . . . A 5 TYR HB2 . 34474 1 50 . 1 . 1 5 5 TYR HB3 H 1 2.90 0.00 . . . . . . A 5 TYR HB3 . 34474 1 51 . 1 . 1 5 5 TYR HD1 H 1 7.12 0.00 . . . . . . A 5 TYR HD1 . 34474 1 52 . 1 . 1 5 5 TYR HD2 H 1 7.12 0.00 . . . . . . A 5 TYR HD2 . 34474 1 53 . 1 . 1 5 5 TYR HE1 H 1 6.81 0.00 . . . . . . A 5 TYR HE1 . 34474 1 54 . 1 . 1 5 5 TYR HE2 H 1 6.81 0.00 . . . . . . A 5 TYR HE2 . 34474 1 55 . 1 . 1 5 5 TYR CA C 13 56.42 0.00 . 1 . . . . A 5 TYR CA . 34474 1 56 . 1 . 1 5 5 TYR CB C 13 38.69 0.00 . 1 . . . . A 5 TYR CB . 34474 1 57 . 1 . 1 6 6 DPR CA C 13 63.38 0.00 . 1 . . . . A 6 DPR CA . 34474 1 58 . 1 . 1 6 6 DPR CB C 13 31.94 0.00 . 1 . . . . A 6 DPR CB . 34474 1 59 . 1 . 1 6 6 DPR CD C 13 50.04 0.00 . 1 . . . . A 6 DPR CD . 34474 1 60 . 1 . 1 6 6 DPR CG C 13 26.20 0.00 . 1 . . . . A 6 DPR CG . 34474 1 61 . 1 . 1 6 6 DPR HA H 1 4.36 0.00 . 1 . . . . A 6 DPR HA . 34474 1 62 . 1 . 1 6 6 DPR HB2 H 1 1.92 0.00 . . . . . . A 6 DPR HB2 . 34474 1 63 . 1 . 1 6 6 DPR HD2 H 1 3.43 0.00 . . . . . . A 6 DPR HD2 . 34474 1 64 . 1 . 1 6 6 DPR HD3 H 1 2.81 0.00 . . . . . . A 6 DPR HD3 . 34474 1 65 . 1 . 1 6 6 DPR HG2 H 1 1.72 0.00 . . . . . . A 6 DPR HG2 . 34474 1 66 . 1 . 1 6 6 DPR HG3 H 1 1.65 0.00 . . . . . . A 6 DPR HG3 . 34474 1 67 . 1 . 1 7 7 ASP H H 1 8.00 0.00 . 1 . . . . A 7 ASP H . 34474 1 68 . 1 . 1 7 7 ASP HA H 1 4.40 0.00 . 1 . . . . A 7 ASP HA . 34474 1 69 . 1 . 1 7 7 ASP HB2 H 1 2.95 0.00 . . . . . . A 7 ASP HB2 . 34474 1 70 . 1 . 1 7 7 ASP HB3 H 1 2.74 0.00 . . . . . . A 7 ASP HB3 . 34474 1 71 . 1 . 1 7 7 ASP CA C 13 55.25 0.00 . 1 . . . . A 7 ASP CA . 34474 1 72 . 1 . 1 7 7 ASP CB C 13 40.77 0.00 . 1 . . . . A 7 ASP CB . 34474 1 73 . 1 . 1 8 8 THR H H 1 8.39 0.00 . 1 . . . . A 8 THR H . 34474 1 74 . 1 . 1 8 8 THR HA H 1 4.23 0.00 . 1 . . . . A 8 THR HA . 34474 1 75 . 1 . 1 8 8 THR HB H 1 4.22 0.00 . 1 . . . . A 8 THR HB . 34474 1 76 . 1 . 1 8 8 THR HG21 H 1 1.19 0.00 . 1 . . . . A 8 THR HG21 . 34474 1 77 . 1 . 1 8 8 THR HG22 H 1 1.19 0.00 . 1 . . . . A 8 THR HG22 . 34474 1 78 . 1 . 1 8 8 THR HG23 H 1 1.19 0.00 . 1 . . . . A 8 THR HG23 . 34474 1 79 . 1 . 1 8 8 THR CA C 13 62.35 0.00 . 1 . . . . A 8 THR CA . 34474 1 80 . 1 . 1 8 8 THR CB C 13 69.64 0.00 . 1 . . . . A 8 THR CB . 34474 1 81 . 1 . 1 8 8 THR CG2 C 13 21.66 0.00 . 1 . . . . A 8 THR CG2 . 34474 1 82 . 1 . 1 9 9 MET H H 1 8.56 0.00 . 1 . . . . A 9 MET H . 34474 1 83 . 1 . 1 9 9 MET HA H 1 4.42 0.00 . 1 . . . . A 9 MET HA . 34474 1 84 . 1 . 1 9 9 MET HB2 H 1 1.99 0.00 . . . . . . A 9 MET HB2 . 34474 1 85 . 1 . 1 9 9 MET HG2 H 1 2.49 0.00 . . . . . . A 9 MET HG2 . 34474 1 86 . 1 . 1 9 9 MET HE1 H 1 2.04 0.00 . 1 . . . . A 9 MET HE1 . 34474 1 87 . 1 . 1 9 9 MET HE2 H 1 2.04 0.00 . 1 . . . . A 9 MET HE2 . 34474 1 88 . 1 . 1 9 9 MET HE3 H 1 2.04 0.00 . 1 . . . . A 9 MET HE3 . 34474 1 89 . 1 . 1 9 9 MET CA C 13 55.95 0.00 . 1 . . . . A 9 MET CA . 34474 1 90 . 1 . 1 9 9 MET CB C 13 32.16 0.00 . 1 . . . . A 9 MET CB . 34474 1 91 . 1 . 1 9 9 MET CG C 13 32.03 0.00 . 1 . . . . A 9 MET CG . 34474 1 92 . 1 . 1 9 9 MET CE C 13 16.69 0.00 . 1 . . . . A 9 MET CE . 34474 1 93 . 1 . 1 10 10 TYR H H 1 8.22 0.00 . 1 . . . . A 10 TYR H . 34474 1 94 . 1 . 1 10 10 TYR HA H 1 4.55 0.00 . 1 . . . . A 10 TYR HA . 34474 1 95 . 1 . 1 10 10 TYR HB2 H 1 3.04 0.00 . . . . . . A 10 TYR HB2 . 34474 1 96 . 1 . 1 10 10 TYR HB3 H 1 2.97 0.00 . . . . . . A 10 TYR HB3 . 34474 1 97 . 1 . 1 10 10 TYR HD1 H 1 7.06 0.00 . . . . . . A 10 TYR HD1 . 34474 1 98 . 1 . 1 10 10 TYR HD2 H 1 7.06 0.00 . . . . . . A 10 TYR HD2 . 34474 1 99 . 1 . 1 10 10 TYR HE1 H 1 6.80 0.00 . . . . . . A 10 TYR HE1 . 34474 1 100 . 1 . 1 10 10 TYR HE2 H 1 6.80 0.00 . . . . . . A 10 TYR HE2 . 34474 1 101 . 1 . 1 10 10 TYR CA C 13 58.17 0.00 . 1 . . . . A 10 TYR CA . 34474 1 102 . 1 . 1 10 10 TYR CB C 13 38.25 0.00 . 1 . . . . A 10 TYR CB . 34474 1 stop_ save_