################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7215 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7215 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.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 HA H 1 4.00 0.02 . 1 . . . . 1 LEU HA . 7215 1 2 . 1 1 1 1 LEU HB3 H 1 1.76 0.02 . 1 . . . . 1 LEU HB3 . 7215 1 3 . 1 1 1 1 LEU HG H 1 1.67 0.02 . 1 . . . . 1 LEU HG . 7215 1 4 . 1 1 1 1 LEU HD11 H 1 0.95 0.02 . 1 . . . . 1 LEU HD1 . 7215 1 5 . 1 1 1 1 LEU HD12 H 1 0.95 0.02 . 1 . . . . 1 LEU HD1 . 7215 1 6 . 1 1 1 1 LEU HD13 H 1 0.95 0.02 . 1 . . . . 1 LEU HD1 . 7215 1 7 . 1 1 2 2 ALA H H 1 8.81 0.02 . 1 . . . . 2 ALA H . 7215 1 8 . 1 1 2 2 ALA HA H 1 4.39 0.02 . 1 . . . . 2 ALA HA . 7215 1 9 . 1 1 2 2 ALA HB1 H 1 1.41 0.02 . 1 . . . . 2 ALA HB . 7215 1 10 . 1 1 2 2 ALA HB2 H 1 1.41 0.02 . 1 . . . . 2 ALA HB . 7215 1 11 . 1 1 2 2 ALA HB3 H 1 1.41 0.02 . 1 . . . . 2 ALA HB . 7215 1 12 . 1 1 3 3 SER H H 1 8.54 0.02 . 1 . . . . 3 SER H . 7215 1 13 . 1 1 3 3 SER HA H 1 4.40 0.02 . 1 . . . . 3 SER HA . 7215 1 14 . 1 1 3 3 SER HB3 H 1 3.79 0.02 . 1 . . . . 3 SER HB3 . 7215 1 15 . 1 1 4 4 LEU H H 1 8.51 0.02 . 1 . . . . 4 LEU H . 7215 1 16 . 1 1 4 4 LEU HA H 1 4.35 0.02 . 1 . . . . 4 LEU HA . 7215 1 17 . 1 1 4 4 LEU HB3 H 1 1.62 0.02 . 1 . . . . 4 LEU HB3 . 7215 1 18 . 1 1 4 4 LEU HG H 1 1.68 0.02 . 1 . . . . 4 LEU HG . 7215 1 19 . 1 1 4 4 LEU HD11 H 1 0.87 0.02 . 1 . . . . 4 LEU HD1 . 7215 1 20 . 1 1 4 4 LEU HD12 H 1 0.87 0.02 . 1 . . . . 4 LEU HD1 . 7215 1 21 . 1 1 4 4 LEU HD13 H 1 0.87 0.02 . 1 . . . . 4 LEU HD1 . 7215 1 22 . 1 1 4 4 LEU HD21 H 1 0.94 0.02 . 1 . . . . 4 LEU HD2 . 7215 1 23 . 1 1 4 4 LEU HD22 H 1 0.94 0.02 . 1 . . . . 4 LEU HD2 . 7215 1 24 . 1 1 4 4 LEU HD23 H 1 0.94 0.02 . 1 . . . . 4 LEU HD2 . 7215 1 25 . 1 1 5 5 ARG H H 1 8.44 0.02 . 1 . . . . 5 ARG H . 7215 1 26 . 1 1 5 5 ARG HA H 1 4.28 0.02 . 1 . . . . 5 ARG HA . 7215 1 27 . 1 1 5 5 ARG HB2 H 1 1.73 0.02 . 2 . . . . 5 ARG HB2 . 7215 1 28 . 1 1 5 5 ARG HB3 H 1 1.79 0.02 . 2 . . . . 5 ARG HB3 . 7215 1 29 . 1 1 5 5 ARG HG3 H 1 1.60 0.02 . 1 . . . . 5 ARG HG3 . 7215 1 30 . 1 1 5 5 ARG HD3 H 1 3.18 0.02 . 1 . . . . 5 ARG HD3 . 7215 1 31 . 1 1 5 5 ARG HE H 1 7.20 0.02 . 1 . . . . 5 ARG HE . 7215 1 32 . 1 1 6 6 LYS H H 1 8.49 0.02 . 1 . . . . 6 LYS H . 7215 1 33 . 1 1 6 6 LYS HA H 1 4.27 0.02 . 1 . . . . 6 LYS HA . 7215 1 34 . 1 1 6 6 LYS HB2 H 1 1.60 0.02 . 2 . . . . 6 LYS HB2 . 7215 1 35 . 1 1 6 6 LYS HB3 H 1 1.72 0.02 . 2 . . . . 6 LYS HB3 . 7215 1 36 . 1 1 6 6 LYS HG3 H 1 1.40 0.02 . 1 . . . . 6 LYS HG3 . 7215 1 37 . 1 1 6 6 LYS HD3 H 1 1.69 0.02 . 1 . . . . 6 LYS HD3 . 7215 1 38 . 1 1 6 6 LYS HE3 H 1 2.96 0.02 . 1 . . . . 6 LYS HE3 . 7215 1 39 . 1 1 6 6 LYS HZ1 H 1 7.61 0.02 . 1 . . . . 6 LYS HZ . 7215 1 40 . 1 1 6 6 LYS HZ2 H 1 7.61 0.02 . 1 . . . . 6 LYS HZ . 7215 1 41 . 1 1 6 6 LYS HZ3 H 1 7.61 0.02 . 1 . . . . 6 LYS HZ . 7215 1 42 . 1 1 7 7 ALA H H 1 8.48 0.02 . 1 . . . . 7 ALA H . 7215 1 43 . 1 1 7 7 ALA HA H 1 4.22 0.02 . 1 . . . . 7 ALA HA . 7215 1 44 . 1 1 7 7 ALA HB1 H 1 1.30 0.02 . 1 . . . . 7 ALA HB . 7215 1 45 . 1 1 7 7 ALA HB2 H 1 1.30 0.02 . 1 . . . . 7 ALA HB . 7215 1 46 . 1 1 7 7 ALA HB3 H 1 1.30 0.02 . 1 . . . . 7 ALA HB . 7215 1 47 . 1 1 8 8 PHE H H 1 8.32 0.02 . 1 . . . . 8 PHE H . 7215 1 48 . 1 1 8 8 PHE HA H 1 4.54 0.02 . 1 . . . . 8 PHE HA . 7215 1 49 . 1 1 8 8 PHE HB2 H 1 3.03 0.02 . 2 . . . . 8 PHE HB2 . 7215 1 50 . 1 1 8 8 PHE HB3 H 1 3.11 0.02 . 2 . . . . 8 PHE HB3 . 7215 1 51 . 1 1 8 8 PHE HD1 H 1 7.25 0.02 . 1 . . . . 8 PHE HD1 . 7215 1 52 . 1 1 8 8 PHE HE1 H 1 7.35 0.02 . 1 . . . . 8 PHE HE1 . 7215 1 53 . 1 1 9 9 ALA H H 1 8.35 0.02 . 1 . . . . 9 ALA H . 7215 1 54 . 1 1 9 9 ALA HA H 1 4.27 0.02 . 1 . . . . 9 ALA HA . 7215 1 55 . 1 1 9 9 ALA HB1 H 1 1.34 0.02 . 1 . . . . 9 ALA HB . 7215 1 56 . 1 1 9 9 ALA HB2 H 1 1.34 0.02 . 1 . . . . 9 ALA HB . 7215 1 57 . 1 1 9 9 ALA HB3 H 1 1.34 0.02 . 1 . . . . 9 ALA HB . 7215 1 58 . 1 1 10 10 ASP H H 1 8.37 0.02 . 1 . . . . 10 ASP H . 7215 1 59 . 1 1 10 10 ASP HA H 1 4.64 0.02 . 1 . . . . 10 ASP HA . 7215 1 60 . 1 1 10 10 ASP HB2 H 1 2.67 0.02 . 2 . . . . 10 ASP HB2 . 7215 1 61 . 1 1 10 10 ASP HB3 H 1 2.78 0.02 . 2 . . . . 10 ASP HB3 . 7215 1 62 . 1 1 11 11 THR H H 1 8.21 0.02 . 1 . . . . 11 THR H . 7215 1 63 . 1 1 11 11 THR HA H 1 4.30 0.02 . 1 . . . . 11 THR HA . 7215 1 64 . 1 1 11 11 THR HB H 1 4.17 0.02 . 1 . . . . 11 THR HB . 7215 1 65 . 1 1 11 11 THR HG21 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 7215 1 66 . 1 1 11 11 THR HG22 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 7215 1 67 . 1 1 11 11 THR HG23 H 1 1.18 0.02 . 1 . . . . 11 THR HG2 . 7215 1 68 . 1 1 12 12 VAL H H 1 8.30 0.02 . 1 . . . . 12 VAL H . 7215 1 69 . 1 1 12 12 VAL HA H 1 4.40 0.02 . 1 . . . . 12 VAL HA . 7215 1 70 . 1 1 12 12 VAL HB H 1 2.07 0.02 . 1 . . . . 12 VAL HB . 7215 1 71 . 1 1 12 12 VAL HG11 H 1 0.95 0.02 . 1 . . . . 12 VAL HG1 . 7215 1 72 . 1 1 12 12 VAL HG12 H 1 0.95 0.02 . 1 . . . . 12 VAL HG1 . 7215 1 73 . 1 1 12 12 VAL HG13 H 1 0.95 0.02 . 1 . . . . 12 VAL HG1 . 7215 1 74 . 1 1 13 13 PRO HA H 1 4.43 0.02 . 1 . . . . 13 PRO HA . 7215 1 75 . 1 1 13 13 PRO HB2 H 1 1.82 0.02 . 2 . . . . 13 PRO HB2 . 7215 1 76 . 1 1 13 13 PRO HB3 H 1 2.28 0.02 . 2 . . . . 13 PRO HB3 . 7215 1 77 . 1 1 13 13 PRO HG3 H 1 2.01 0.02 . 1 . . . . 13 PRO HG3 . 7215 1 78 . 1 1 13 13 PRO HD2 H 1 3.67 0.02 . 2 . . . . 13 PRO HD2 . 7215 1 79 . 1 1 13 13 PRO HD3 H 1 3.91 0.02 . 2 . . . . 13 PRO HD3 . 7215 1 80 . 1 1 14 14 VAL H H 1 8.42 0.02 . 1 . . . . 14 VAL H . 7215 1 81 . 1 1 14 14 VAL HA H 1 4.01 0.02 . 1 . . . . 14 VAL HA . 7215 1 82 . 1 1 14 14 VAL HB H 1 2.00 0.02 . 1 . . . . 14 VAL HB . 7215 1 83 . 1 1 14 14 VAL HG11 H 1 0.91 0.02 . 1 . . . . 14 VAL HG1 . 7215 1 84 . 1 1 14 14 VAL HG12 H 1 0.91 0.02 . 1 . . . . 14 VAL HG1 . 7215 1 85 . 1 1 14 14 VAL HG13 H 1 0.91 0.02 . 1 . . . . 14 VAL HG1 . 7215 1 86 . 1 1 14 14 VAL HG21 H 1 0.97 0.02 . 1 . . . . 14 VAL HG2 . 7215 1 87 . 1 1 14 14 VAL HG22 H 1 0.97 0.02 . 1 . . . . 14 VAL HG2 . 7215 1 88 . 1 1 14 14 VAL HG23 H 1 0.97 0.02 . 1 . . . . 14 VAL HG2 . 7215 1 89 . 1 1 15 15 ARG H H 1 8.58 0.02 . 1 . . . . 15 ARG H . 7215 1 90 . 1 1 15 15 ARG HA H 1 4.63 0.02 . 1 . . . . 15 ARG HA . 7215 1 91 . 1 1 15 15 ARG HB2 H 1 1.69 0.02 . 2 . . . . 15 ARG HB2 . 7215 1 92 . 1 1 15 15 ARG HB3 H 1 1.80 0.02 . 2 . . . . 15 ARG HB3 . 7215 1 93 . 1 1 15 15 ARG HG3 H 1 1.66 0.02 . 1 . . . . 15 ARG HG3 . 7215 1 94 . 1 1 15 15 ARG HD3 H 1 3.17 0.02 . 1 . . . . 15 ARG HD3 . 7215 1 95 . 1 1 15 15 ARG HE H 1 7.23 0.02 . 1 . . . . 15 ARG HE . 7215 1 96 . 1 1 16 16 PRO HA H 1 4.69 0.02 . 1 . . . . 16 PRO HA . 7215 1 97 . 1 1 16 16 PRO HB2 H 1 1.88 0.02 . 2 . . . . 16 PRO HB2 . 7215 1 98 . 1 1 16 16 PRO HB3 H 1 2.34 0.02 . 2 . . . . 16 PRO HB3 . 7215 1 99 . 1 1 16 16 PRO HG3 H 1 2.01 0.02 . 1 . . . . 16 PRO HG3 . 7215 1 100 . 1 1 16 16 PRO HD2 H 1 3.61 0.02 . 2 . . . . 16 PRO HD2 . 7215 1 101 . 1 1 16 16 PRO HD3 H 1 3.87 0.02 . 2 . . . . 16 PRO HD3 . 7215 1 102 . 1 1 17 17 PRO HA H 1 4.44 0.02 . 1 . . . . 17 PRO HA . 7215 1 103 . 1 1 17 17 PRO HB2 H 1 1.93 0.02 . 2 . . . . 17 PRO HB2 . 7215 1 104 . 1 1 17 17 PRO HB3 H 1 2.33 0.02 . 2 . . . . 17 PRO HB3 . 7215 1 105 . 1 1 17 17 PRO HG3 H 1 2.02 0.02 . 1 . . . . 17 PRO HG3 . 7215 1 106 . 1 1 17 17 PRO HD2 H 1 3.61 0.02 . 2 . . . . 17 PRO HD2 . 7215 1 107 . 1 1 17 17 PRO HD3 H 1 3.81 0.02 . 2 . . . . 17 PRO HD3 . 7215 1 108 . 1 1 18 18 SER H H 1 8.56 0.02 . 1 . . . . 18 SER H . 7215 1 109 . 1 1 18 18 SER HA H 1 4.36 0.02 . 1 . . . . 18 SER HA . 7215 1 110 . 1 1 18 18 SER HB2 H 1 3.76 0.02 . 2 . . . . 18 SER HB2 . 7215 1 111 . 1 1 18 18 SER HB3 H 1 3.83 0.02 . 2 . . . . 18 SER HB3 . 7215 1 112 . 1 1 19 19 ASN H H 1 8.54 0.02 . 1 . . . . 19 ASN H . 7215 1 113 . 1 1 19 19 ASN HA H 1 4.68 0.02 . 1 . . . . 19 ASN HA . 7215 1 114 . 1 1 19 19 ASN HB3 H 1 2.72 0.02 . 1 . . . . 19 ASN HB3 . 7215 1 115 . 1 1 19 19 ASN HD21 H 1 7.65 0.02 . 1 . . . . 19 ASN HD21 . 7215 1 116 . 1 1 19 19 ASN HD22 H 1 6.95 0.02 . 1 . . . . 19 ASN HD22 . 7215 1 117 . 1 1 20 20 TYR H H 1 8.35 0.02 . 1 . . . . 20 TYR H . 7215 1 118 . 1 1 20 20 TYR HA H 1 4.50 0.02 . 1 . . . . 20 TYR HA . 7215 1 119 . 1 1 20 20 TYR HB2 H 1 2.96 0.02 . 2 . . . . 20 TYR HB2 . 7215 1 120 . 1 1 20 20 TYR HB3 H 1 3.09 0.02 . 2 . . . . 20 TYR HB3 . 7215 1 121 . 1 1 20 20 TYR HD1 H 1 7.12 0.02 . 1 . . . . 20 TYR HD1 . 7215 1 122 . 1 1 20 20 TYR HE1 H 1 6.82 0.02 . 1 . . . . 20 TYR HE1 . 7215 1 123 . 1 1 21 21 GLY H H 1 8.45 0.02 . 1 . . . . 21 GLY H . 7215 1 124 . 1 1 21 21 GLY HA2 H 1 3.78 0.02 . 2 . . . . 21 GLY HA2 . 7215 1 125 . 1 1 21 21 GLY HA3 H 1 3.85 0.02 . 2 . . . . 21 GLY HA3 . 7215 1 stop_ save_