################################### # 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 30948 _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 acquisition' . . . 30948 1 2 '2D 1H-1H COSY' . . . 30948 1 3 '2D 1H-1H TOCSY' . . . 30948 1 4 '2D 1H-1H ROESY' . . . 30948 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 GLY HA2 H 1 3.76 0.01 . 2 . . . . A 1 GLY HA2 . 30948 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.76 0.01 . 2 . . . . A 1 GLY HA3 . 30948 1 3 . 1 . 1 2 2 TRP H H 1 8.54 0.01 . 1 . . . . A 2 TRP H . 30948 1 4 . 1 . 1 2 2 TRP HA H 1 4.71 0.01 . 1 . . . . A 2 TRP HA . 30948 1 5 . 1 . 1 2 2 TRP HB2 H 1 3.27 0.01 . 1 . . . . A 2 TRP HB2 . 30948 1 6 . 1 . 1 2 2 TRP HB3 H 1 3.23 0.01 . 1 . . . . A 2 TRP HB3 . 30948 1 7 . 1 . 1 2 2 TRP HD1 H 1 7.24 0.01 . 4 . . . . A 2 TRP HD1 . 30948 1 8 . 1 . 1 2 2 TRP HE1 H 1 10.10 0.01 . 1 . . . . A 2 TRP HE1 . 30948 1 9 . 1 . 1 2 2 TRP HE3 H 1 7.59 0.01 . 1 . . . . A 2 TRP HE3 . 30948 1 10 . 1 . 1 2 2 TRP HZ2 H 1 7.47 0.01 . 1 . . . . A 2 TRP HZ2 . 30948 1 11 . 1 . 1 2 2 TRP HZ3 H 1 7.12 0.01 . 1 . . . . A 2 TRP HZ3 . 30948 1 12 . 1 . 1 2 2 TRP HH2 H 1 7.23 0.01 . 4 . . . . A 2 TRP HH2 . 30948 1 13 . 1 . 1 3 3 THR H H 1 8.01 0.01 . 1 . . . . A 3 THR H . 30948 1 14 . 1 . 1 3 3 THR HA H 1 4.24 0.01 . 1 . . . . A 3 THR HA . 30948 1 15 . 1 . 1 3 3 THR HB H 1 4.08 0.01 . 1 . . . . A 3 THR HB . 30948 1 16 . 1 . 1 3 3 THR HG21 H 1 1.10 0.01 . 1 . . . . A 3 THR HG21 . 30948 1 17 . 1 . 1 3 3 THR HG22 H 1 1.10 0.01 . 1 . . . . A 3 THR HG22 . 30948 1 18 . 1 . 1 3 3 THR HG23 H 1 1.10 0.01 . 1 . . . . A 3 THR HG23 . 30948 1 19 . 1 . 1 4 4 LEU H H 1 8.14 0.01 . 1 . . . . A 4 LEU H . 30948 1 20 . 1 . 1 4 4 LEU HA H 1 4.14 0.01 . 1 . . . . A 4 LEU HA . 30948 1 21 . 1 . 1 4 4 LEU HB2 H 1 1.54 0.01 . 4 . . . . A 4 LEU HB2 . 30948 1 22 . 1 . 1 4 4 LEU HB3 H 1 1.54 0.01 . 4 . . . . A 4 LEU HB3 . 30948 1 23 . 1 . 1 4 4 LEU HG H 1 1.54 0.01 . 4 . . . . A 4 LEU HG . 30948 1 24 . 1 . 1 4 4 LEU HD11 H 1 0.88 0.01 . 2 . . . . A 4 LEU HD11 . 30948 1 25 . 1 . 1 4 4 LEU HD12 H 1 0.88 0.01 . 2 . . . . A 4 LEU HD12 . 30948 1 26 . 1 . 1 4 4 LEU HD13 H 1 0.88 0.01 . 2 . . . . A 4 LEU HD13 . 30948 1 27 . 1 . 1 4 4 LEU HD21 H 1 0.90 0.01 . 2 . . . . A 4 LEU HD21 . 30948 1 28 . 1 . 1 4 4 LEU HD22 H 1 0.90 0.01 . 2 . . . . A 4 LEU HD22 . 30948 1 29 . 1 . 1 4 4 LEU HD23 H 1 0.90 0.01 . 2 . . . . A 4 LEU HD23 . 30948 1 30 . 1 . 1 5 5 ASN H H 1 8.37 0.01 . 1 . . . . A 5 ASN H . 30948 1 31 . 1 . 1 5 5 ASN HA H 1 4.68 0.01 . 1 . . . . A 5 ASN HA . 30948 1 32 . 1 . 1 5 5 ASN HB2 H 1 2.81 0.01 . 2 . . . . A 5 ASN HB2 . 30948 1 33 . 1 . 1 5 5 ASN HB3 H 1 2.80 0.01 . 2 . . . . A 5 ASN HB3 . 30948 1 34 . 1 . 1 5 5 ASN HD21 H 1 6.89 0.01 . 1 . . . . A 5 ASN HD21 . 30948 1 35 . 1 . 1 5 5 ASN HD22 H 1 7.56 0.01 . 1 . . . . A 5 ASN HD22 . 30948 1 36 . 1 . 1 6 6 SER H H 1 8.21 0.01 . 1 . . . . A 6 SER H . 30948 1 37 . 1 . 1 6 6 SER HA H 1 4.34 0.01 . 1 . . . . A 6 SER HA . 30948 1 38 . 1 . 1 6 6 SER HB2 H 1 3.86 0.01 . 2 . . . . A 6 SER HB2 . 30948 1 39 . 1 . 1 6 6 SER HB3 H 1 3.84 0.01 . 2 . . . . A 6 SER HB3 . 30948 1 40 . 1 . 1 7 7 ALA H H 1 8.27 0.01 . 1 . . . . A 7 ALA H . 30948 1 41 . 1 . 1 7 7 ALA HA H 1 4.29 0.01 . 1 . . . . A 7 ALA HA . 30948 1 42 . 1 . 1 7 7 ALA HB1 H 1 1.37 0.01 . 1 . . . . A 7 ALA HB1 . 30948 1 43 . 1 . 1 7 7 ALA HB2 H 1 1.37 0.01 . 1 . . . . A 7 ALA HB2 . 30948 1 44 . 1 . 1 7 7 ALA HB3 H 1 1.37 0.01 . 1 . . . . A 7 ALA HB3 . 30948 1 45 . 1 . 1 8 8 GLY H H 1 8.21 0.01 . 1 . . . . A 8 GLY H . 30948 1 46 . 1 . 1 8 8 GLY HA2 H 1 3.82 0.01 . 2 . . . . A 8 GLY HA2 . 30948 1 47 . 1 . 1 8 8 GLY HA3 H 1 3.82 0.01 . 2 . . . . A 8 GLY HA3 . 30948 1 48 . 1 . 1 9 9 TYR H H 1 7.87 0.01 . 1 . . . . A 9 TYR H . 30948 1 49 . 1 . 1 9 9 TYR HA H 1 4.51 0.01 . 1 . . . . A 9 TYR HA . 30948 1 50 . 1 . 1 9 9 TYR HB2 H 1 3.01 0.01 . 1 . . . . A 9 TYR HB2 . 30948 1 51 . 1 . 1 9 9 TYR HB3 H 1 2.98 0.01 . 1 . . . . A 9 TYR HB3 . 30948 1 52 . 1 . 1 9 9 TYR HD1 H 1 7.08 0.01 . 3 . . . . A 9 TYR HD1 . 30948 1 53 . 1 . 1 9 9 TYR HD2 H 1 7.08 0.01 . 3 . . . . A 9 TYR HD2 . 30948 1 54 . 1 . 1 9 9 TYR HE1 H 1 6.80 0.01 . 3 . . . . A 9 TYR HE1 . 30948 1 55 . 1 . 1 9 9 TYR HE2 H 1 6.80 0.01 . 3 . . . . A 9 TYR HE2 . 30948 1 56 . 1 . 1 10 10 LEU H H 1 8.06 0.01 . 1 . . . . A 10 LEU H . 30948 1 57 . 1 . 1 10 10 LEU HA H 1 4.26 0.01 . 1 . . . . A 10 LEU HA . 30948 1 58 . 1 . 1 10 10 LEU HB2 H 1 1.49 0.01 . 4 . . . . A 10 LEU HB2 . 30948 1 59 . 1 . 1 10 10 LEU HB3 H 1 1.49 0.01 . 4 . . . . A 10 LEU HB3 . 30948 1 60 . 1 . 1 10 10 LEU HG H 1 1.49 0.01 . 4 . . . . A 10 LEU HG . 30948 1 61 . 1 . 1 10 10 LEU HD11 H 1 0.83 0.01 . 2 . . . . A 10 LEU HD11 . 30948 1 62 . 1 . 1 10 10 LEU HD12 H 1 0.83 0.01 . 2 . . . . A 10 LEU HD12 . 30948 1 63 . 1 . 1 10 10 LEU HD13 H 1 0.83 0.01 . 2 . . . . A 10 LEU HD13 . 30948 1 64 . 1 . 1 10 10 LEU HD21 H 1 0.84 0.01 . 2 . . . . A 10 LEU HD21 . 30948 1 65 . 1 . 1 10 10 LEU HD22 H 1 0.84 0.01 . 2 . . . . A 10 LEU HD22 . 30948 1 66 . 1 . 1 10 10 LEU HD23 H 1 0.84 0.01 . 2 . . . . A 10 LEU HD23 . 30948 1 67 . 1 . 1 11 11 LEU H H 1 7.95 0.01 . 1 . . . . A 11 LEU H . 30948 1 68 . 1 . 1 11 11 LEU HA H 1 4.37 0.01 . 1 . . . . A 11 LEU HA . 30948 1 69 . 1 . 1 11 11 LEU HB2 H 1 1.61 0.01 . 4 . . . . A 11 LEU HB2 . 30948 1 70 . 1 . 1 11 11 LEU HB3 H 1 1.61 0.01 . 4 . . . . A 11 LEU HB3 . 30948 1 71 . 1 . 1 11 11 LEU HG H 1 1.61 0.01 . 4 . . . . A 11 LEU HG . 30948 1 72 . 1 . 1 11 11 LEU HD11 H 1 0.87 0.01 . 1 . . . . A 11 LEU HD11 . 30948 1 73 . 1 . 1 11 11 LEU HD12 H 1 0.87 0.01 . 1 . . . . A 11 LEU HD12 . 30948 1 74 . 1 . 1 11 11 LEU HD13 H 1 0.87 0.01 . 1 . . . . A 11 LEU HD13 . 30948 1 75 . 1 . 1 11 11 LEU HD21 H 1 0.90 0.01 . 1 . . . . A 11 LEU HD21 . 30948 1 76 . 1 . 1 11 11 LEU HD22 H 1 0.90 0.01 . 1 . . . . A 11 LEU HD22 . 30948 1 77 . 1 . 1 11 11 LEU HD23 H 1 0.90 0.01 . 1 . . . . A 11 LEU HD23 . 30948 1 78 . 1 . 1 12 12 GLY H H 1 8.08 0.01 . 1 . . . . A 12 GLY H . 30948 1 79 . 1 . 1 12 12 GLY HA2 H 1 4.05 0.01 . 2 . . . . A 12 GLY HA2 . 30948 1 80 . 1 . 1 12 12 GLY HA3 H 1 4.05 0.01 . 2 . . . . A 12 GLY HA3 . 30948 1 81 . 1 . 1 13 13 PRO HA H 1 4.36 0.01 . 1 . . . . A 13 PRO HA . 30948 1 82 . 1 . 1 13 13 PRO HB2 H 1 2.20 0.01 . 1 . . . . A 13 PRO HB2 . 30948 1 83 . 1 . 1 13 13 PRO HB3 H 1 1.79 0.01 . 1 . . . . A 13 PRO HB3 . 30948 1 84 . 1 . 1 13 13 PRO HG2 H 1 1.96 0.01 . 1 . . . . A 13 PRO HG2 . 30948 1 85 . 1 . 1 13 13 PRO HG3 H 1 1.89 0.01 . 1 . . . . A 13 PRO HG3 . 30948 1 86 . 1 . 1 13 13 PRO HD2 H 1 3.58 0.01 . 2 . . . . A 13 PRO HD2 . 30948 1 87 . 1 . 1 13 13 PRO HD3 H 1 3.58 0.01 . 2 . . . . A 13 PRO HD3 . 30948 1 88 . 1 . 1 14 14 HIS H H 1 8.54 0.01 . 1 . . . . A 14 HIS H . 30948 1 89 . 1 . 1 14 14 HIS HA H 1 4.68 0.01 . 1 . . . . A 14 HIS HA . 30948 1 90 . 1 . 1 14 14 HIS HB2 H 1 3.15 0.01 . 1 . . . . A 14 HIS HB2 . 30948 1 91 . 1 . 1 14 14 HIS HB3 H 1 3.15 0.01 . 1 . . . . A 14 HIS HB3 . 30948 1 92 . 1 . 1 14 14 HIS HD2 H 1 7.28 0.01 . 1 . . . . A 14 HIS HD2 . 30948 1 93 . 1 . 1 14 14 HIS HE1 H 1 8.56 0.01 . 1 . . . . A 14 HIS HE1 . 30948 1 94 . 1 . 1 15 15 ALA H H 1 8.20 0.01 . 1 . . . . A 15 ALA H . 30948 1 95 . 1 . 1 15 15 ALA HA H 1 4.33 0.01 . 1 . . . . A 15 ALA HA . 30948 1 96 . 1 . 1 15 15 ALA HB1 H 1 1.36 0.01 . 1 . . . . A 15 ALA HB1 . 30948 1 97 . 1 . 1 15 15 ALA HB2 H 1 1.36 0.01 . 1 . . . . A 15 ALA HB2 . 30948 1 98 . 1 . 1 15 15 ALA HB3 H 1 1.36 0.01 . 1 . . . . A 15 ALA HB3 . 30948 1 99 . 1 . 1 16 16 VAL H H 1 8.21 0.01 . 1 . . . . A 16 VAL H . 30948 1 100 . 1 . 1 16 16 VAL HA H 1 4.12 0.01 . 1 . . . . A 16 VAL HA . 30948 1 101 . 1 . 1 16 16 VAL HB H 1 2.08 0.01 . 1 . . . . A 16 VAL HB . 30948 1 102 . 1 . 1 16 16 VAL HG11 H 1 0.95 0.01 . 2 . . . . A 16 VAL HG11 . 30948 1 103 . 1 . 1 16 16 VAL HG12 H 1 0.95 0.01 . 2 . . . . A 16 VAL HG12 . 30948 1 104 . 1 . 1 16 16 VAL HG13 H 1 0.95 0.01 . 2 . . . . A 16 VAL HG13 . 30948 1 105 . 1 . 1 16 16 VAL HG21 H 1 0.95 0.01 . 2 . . . . A 16 VAL HG21 . 30948 1 106 . 1 . 1 16 16 VAL HG22 H 1 0.95 0.01 . 2 . . . . A 16 VAL HG22 . 30948 1 107 . 1 . 1 16 16 VAL HG23 H 1 0.95 0.01 . 2 . . . . A 16 VAL HG23 . 30948 1 108 . 1 . 1 17 17 GLY H H 1 8.48 0.01 . 1 . . . . A 17 GLY H . 30948 1 109 . 1 . 1 17 17 GLY HA2 H 1 3.93 0.01 . 2 . . . . A 17 GLY HA2 . 30948 1 110 . 1 . 1 17 17 GLY HA3 H 1 3.93 0.01 . 2 . . . . A 17 GLY HA3 . 30948 1 111 . 1 . 1 18 18 LYS H H 1 7.11 0.01 . 1 . . . . A 18 LYS H . 30948 1 112 . 1 . 1 18 18 LYS HA H 1 4.30 0.01 . 1 . . . . A 18 LYS HA . 30948 1 113 . 1 . 1 18 18 LYS HB2 H 1 1.75 0.01 . 1 . . . . A 18 LYS HB2 . 30948 1 114 . 1 . 1 18 18 LYS HB3 H 1 1.85 0.01 . 1 . . . . A 18 LYS HB3 . 30948 1 115 . 1 . 1 18 18 LYS HG2 H 1 1.44 0.01 . 2 . . . . A 18 LYS HG2 . 30948 1 116 . 1 . 1 18 18 LYS HG3 H 1 1.44 0.01 . 2 . . . . A 18 LYS HG3 . 30948 1 117 . 1 . 1 18 18 LYS HD2 H 1 1.66 0.01 . 2 . . . . A 18 LYS HD2 . 30948 1 118 . 1 . 1 18 18 LYS HD3 H 1 1.66 0.01 . 2 . . . . A 18 LYS HD3 . 30948 1 119 . 1 . 1 18 18 LYS HE2 H 1 2.98 0.01 . 2 . . . . A 18 LYS HE2 . 30948 1 120 . 1 . 1 18 18 LYS HE3 H 1 2.98 0.01 . 2 . . . . A 18 LYS HE3 . 30948 1 121 . 1 . 1 18 18 LYS HZ1 H 1 7.66 0.01 . 1 . . . . A 18 LYS H1 . 30948 1 122 . 1 . 1 18 18 LYS HZ2 H 1 7.66 0.01 . 1 . . . . A 18 LYS H1 . 30948 1 123 . 1 . 1 18 18 LYS HZ3 H 1 7.66 0.01 . 1 . . . . A 18 LYS H1 . 30948 1 124 . 1 . 1 19 19 NH2 HN1 H 1 8.24 0.01 . 1 . . . . A 19 NH2 HN1 . 30948 1 stop_ save_