################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 86 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 86 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 ACE H1 H 1 2.06 . . 1 . . . . . . . . 86 1 2 . 1 1 1 1 ACE H2 H 1 2.06 . . 1 . . . . . . . . 86 1 3 . 1 1 1 1 ACE H3 H 1 2.06 . . 1 . . . . . . . . 86 1 4 . 1 1 2 2 AIB H H 1 8.675 . . 1 . . . . . . . . 86 1 5 . 1 1 2 2 AIB HB11 H 1 1.48 . . 1 . . . . . . . . 86 1 6 . 1 1 2 2 AIB HB12 H 1 1.48 . . 1 . . . . . . . . 86 1 7 . 1 1 2 2 AIB HB13 H 1 1.48 . . 1 . . . . . . . . 86 1 8 . 1 1 2 2 AIB HB21 H 1 1.48 . . 1 . . . . . . . . 86 1 9 . 1 1 2 2 AIB HB22 H 1 1.48 . . 1 . . . . . . . . 86 1 10 . 1 1 2 2 AIB HB23 H 1 1.48 . . 1 . . . . . . . . 86 1 11 . 1 1 3 3 PRO HA H 1 4.244 . . 1 . . . . . . . . 86 1 12 . 1 1 3 3 PRO HB2 H 1 1.81 . . 1 . . . . . . . . 86 1 13 . 1 1 3 3 PRO HB3 H 1 2.35 . . 1 . . . . . . . . 86 1 14 . 1 1 3 3 PRO HG2 H 1 2.06 . . 1 . . . . . . . . 86 1 15 . 1 1 3 3 PRO HG3 H 1 1.98 . . 1 . . . . . . . . 86 1 16 . 1 1 3 3 PRO HD2 H 1 3.49 . . 1 . . . . . . . . 86 1 17 . 1 1 3 3 PRO HD3 H 1 3.96 . . 1 . . . . . . . . 86 1 18 . 1 1 4 4 AIB H H 1 7.614 . . 1 . . . . . . . . 86 1 19 . 1 1 4 4 AIB HB11 H 1 1.54 . . 1 . . . . . . . . 86 1 20 . 1 1 4 4 AIB HB12 H 1 1.54 . . 1 . . . . . . . . 86 1 21 . 1 1 4 4 AIB HB13 H 1 1.54 . . 1 . . . . . . . . 86 1 22 . 1 1 4 4 AIB HB21 H 1 1.54 . . 1 . . . . . . . . 86 1 23 . 1 1 4 4 AIB HB22 H 1 1.54 . . 1 . . . . . . . . 86 1 24 . 1 1 4 4 AIB HB23 H 1 1.54 . . 1 . . . . . . . . 86 1 25 . 1 1 5 5 ALA H H 1 7.558 . . 1 . . . . . . . . 86 1 26 . 1 1 5 5 ALA HA H 1 4.08 . . 1 . . . . . . . . 86 1 27 . 1 1 5 5 ALA HB1 H 1 1.492 . . 1 . . . . . . . . 86 1 28 . 1 1 5 5 ALA HB2 H 1 1.492 . . 1 . . . . . . . . 86 1 29 . 1 1 5 5 ALA HB3 H 1 1.492 . . 1 . . . . . . . . 86 1 30 . 1 1 6 6 AIB H H 1 7.947 . . 1 . . . . . . . . 86 1 31 . 1 1 6 6 AIB HB21 H 1 1.56 . . 1 . . . . . . . . 86 1 32 . 1 1 6 6 AIB HB22 H 1 1.56 . . 1 . . . . . . . . 86 1 33 . 1 1 6 6 AIB HB23 H 1 1.56 . . 1 . . . . . . . . 86 1 34 . 1 1 7 7 ALA H H 1 7.93 . . 1 . . . . . . . . 86 1 35 . 1 1 7 7 ALA HA H 1 4.03 . . 1 . . . . . . . . 86 1 36 . 1 1 7 7 ALA HB1 H 1 1.531 . . 1 . . . . . . . . 86 1 37 . 1 1 7 7 ALA HB2 H 1 1.531 . . 1 . . . . . . . . 86 1 38 . 1 1 7 7 ALA HB3 H 1 1.531 . . 1 . . . . . . . . 86 1 39 . 1 1 8 8 GLN H H 1 7.995 . . 1 . . . . . . . . 86 1 40 . 1 1 8 8 GLN HA H 1 3.94 . . 1 . . . . . . . . 86 1 41 . 1 1 8 8 GLN HB2 H 1 2.13 . . 2 . . . . . . . . 86 1 42 . 1 1 8 8 GLN HB3 H 1 2.28 . . 2 . . . . . . . . 86 1 43 . 1 1 8 8 GLN HG2 H 1 2.35 . . 2 . . . . . . . . 86 1 44 . 1 1 8 8 GLN HG3 H 1 2.54 . . 2 . . . . . . . . 86 1 45 . 1 1 8 8 GLN HE21 H 1 6.773 . . 1 . . . . . . . . 86 1 46 . 1 1 8 8 GLN HE22 H 1 7.451 . . 1 . . . . . . . . 86 1 47 . 1 1 9 9 AIB H H 1 8.088 . . 1 . . . . . . . . 86 1 48 . 1 1 9 9 AIB HB21 H 1 1.6 . . 1 . . . . . . . . 86 1 49 . 1 1 9 9 AIB HB22 H 1 1.6 . . 1 . . . . . . . . 86 1 50 . 1 1 9 9 AIB HB23 H 1 1.6 . . 1 . . . . . . . . 86 1 51 . 1 1 10 10 VAL H H 1 7.498 . . 1 . . . . . . . . 86 1 52 . 1 1 10 10 VAL HA H 1 3.62 . . 1 . . . . . . . . 86 1 53 . 1 1 10 10 VAL HB H 1 2.24 . . 1 . . . . . . . . 86 1 54 . 1 1 10 10 VAL HG11 H 1 .999 . . 1 . . . . . . . . 86 1 55 . 1 1 10 10 VAL HG12 H 1 .999 . . 1 . . . . . . . . 86 1 56 . 1 1 10 10 VAL HG13 H 1 .999 . . 1 . . . . . . . . 86 1 57 . 1 1 10 10 VAL HG21 H 1 1.134 . . 1 . . . . . . . . 86 1 58 . 1 1 10 10 VAL HG22 H 1 1.134 . . 1 . . . . . . . . 86 1 59 . 1 1 10 10 VAL HG23 H 1 1.134 . . 1 . . . . . . . . 86 1 60 . 1 1 11 11 AIB H H 1 8.224 . . 1 . . . . . . . . 86 1 61 . 1 1 11 11 AIB HB21 H 1 1.56 . . 1 . . . . . . . . 86 1 62 . 1 1 11 11 AIB HB22 H 1 1.56 . . 1 . . . . . . . . 86 1 63 . 1 1 11 11 AIB HB23 H 1 1.56 . . 1 . . . . . . . . 86 1 64 . 1 1 12 12 GLY H H 1 8.344 . . 1 . . . . . . . . 86 1 65 . 1 1 12 12 GLY HA2 H 1 3.66 . . 1 . . . . . . . . 86 1 66 . 1 1 12 12 GLY HA3 H 1 3.935 . . 1 . . . . . . . . 86 1 67 . 1 1 13 13 LEU H H 1 8.096 . . 1 . . . . . . . . 86 1 68 . 1 1 13 13 LEU HA H 1 4.46 . . 1 . . . . . . . . 86 1 69 . 1 1 13 13 LEU HB2 H 1 1.62 . . 2 . . . . . . . . 86 1 70 . 1 1 13 13 LEU HB3 H 1 1.94 . . 2 . . . . . . . . 86 1 71 . 1 1 13 13 LEU HG H 1 1.89 . . 1 . . . . . . . . 86 1 72 . 1 1 13 13 LEU HD11 H 1 .932 . . 2 . . . . . . . . 86 1 73 . 1 1 13 13 LEU HD12 H 1 .932 . . 2 . . . . . . . . 86 1 74 . 1 1 13 13 LEU HD13 H 1 .932 . . 2 . . . . . . . . 86 1 75 . 1 1 13 13 LEU HD21 H 1 .91 . . 2 . . . . . . . . 86 1 76 . 1 1 13 13 LEU HD22 H 1 .91 . . 2 . . . . . . . . 86 1 77 . 1 1 13 13 LEU HD23 H 1 .91 . . 2 . . . . . . . . 86 1 78 . 1 1 14 14 AIB H H 1 8.338 . . 1 . . . . . . . . 86 1 79 . 1 1 14 14 AIB HB21 H 1 1.6 . . 1 . . . . . . . . 86 1 80 . 1 1 14 14 AIB HB22 H 1 1.6 . . 1 . . . . . . . . 86 1 81 . 1 1 14 14 AIB HB23 H 1 1.6 . . 1 . . . . . . . . 86 1 82 . 1 1 15 15 PRO HA H 1 4.365 . . 1 . . . . . . . . 86 1 83 . 1 1 15 15 PRO HB2 H 1 1.82 . . 2 . . . . . . . . 86 1 84 . 1 1 15 15 PRO HB3 H 1 2.32 . . 2 . . . . . . . . 86 1 85 . 1 1 15 15 PRO HG2 H 1 2 . . 2 . . . . . . . . 86 1 86 . 1 1 15 15 PRO HG3 H 1 2.09 . . 2 . . . . . . . . 86 1 87 . 1 1 15 15 PRO HD2 H 1 3.73 . . 1 . . . . . . . . 86 1 88 . 1 1 15 15 PRO HD3 H 1 3.86 . . 1 . . . . . . . . 86 1 89 . 1 1 16 16 VAL H H 1 7.589 . . 1 . . . . . . . . 86 1 90 . 1 1 16 16 VAL HA H 1 3.76 . . 1 . . . . . . . . 86 1 91 . 1 1 16 16 VAL HB H 1 2.34 . . 1 . . . . . . . . 86 1 92 . 1 1 16 16 VAL HG11 H 1 1.075 . . 2 . . . . . . . . 86 1 93 . 1 1 16 16 VAL HG12 H 1 1.075 . . 2 . . . . . . . . 86 1 94 . 1 1 16 16 VAL HG13 H 1 1.075 . . 2 . . . . . . . . 86 1 95 . 1 1 16 16 VAL HG21 H 1 .986 . . 2 . . . . . . . . 86 1 96 . 1 1 16 16 VAL HG22 H 1 .986 . . 2 . . . . . . . . 86 1 97 . 1 1 16 16 VAL HG23 H 1 .986 . . 2 . . . . . . . . 86 1 98 . 1 1 17 17 AIB H H 1 7.568 . . 1 . . . . . . . . 86 1 99 . 1 1 17 17 AIB HB11 H 1 1.55 . . 1 . . . . . . . . 86 1 100 . 1 1 17 17 AIB HB12 H 1 1.55 . . 1 . . . . . . . . 86 1 101 . 1 1 17 17 AIB HB13 H 1 1.55 . . 1 . . . . . . . . 86 1 102 . 1 1 17 17 AIB HB21 H 1 1.55 . . 1 . . . . . . . . 86 1 103 . 1 1 17 17 AIB HB22 H 1 1.55 . . 1 . . . . . . . . 86 1 104 . 1 1 17 17 AIB HB23 H 1 1.55 . . 1 . . . . . . . . 86 1 105 . 1 1 18 18 AIB H H 1 7.784 . . 1 . . . . . . . . 86 1 106 . 1 1 18 18 AIB HB21 H 1 1.56 . . 1 . . . . . . . . 86 1 107 . 1 1 18 18 AIB HB22 H 1 1.56 . . 1 . . . . . . . . 86 1 108 . 1 1 18 18 AIB HB23 H 1 1.56 . . 1 . . . . . . . . 86 1 109 . 1 1 19 19 GLU H H 1 8.036 . . 1 . . . . . . . . 86 1 110 . 1 1 19 19 GLU HA H 1 4.04 . . 1 . . . . . . . . 86 1 111 . 1 1 19 19 GLU HB2 H 1 2.22 . . 1 . . . . . . . . 86 1 112 . 1 1 19 19 GLU HB3 H 1 2.22 . . 1 . . . . . . . . 86 1 113 . 1 1 19 19 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 86 1 114 . 1 1 19 19 GLU HG3 H 1 2.49 . . 2 . . . . . . . . 86 1 115 . 1 1 20 20 GLN H H 1 7.924 . . 1 . . . . . . . . 86 1 116 . 1 1 20 20 GLN HA H 1 4.16 . . 1 . . . . . . . . 86 1 117 . 1 1 20 20 GLN HB2 H 1 1.98 . . 2 . . . . . . . . 86 1 118 . 1 1 20 20 GLN HB3 H 1 2.04 . . 2 . . . . . . . . 86 1 119 . 1 1 20 20 GLN HG2 H 1 2.18 . . 2 . . . . . . . . 86 1 120 . 1 1 20 20 GLN HG3 H 1 2.36 . . 2 . . . . . . . . 86 1 121 . 1 1 20 20 GLN HE21 H 1 6.629 . . 1 . . . . . . . . 86 1 122 . 1 1 20 20 GLN HE22 H 1 7.486 . . 1 . . . . . . . . 86 1 123 . 1 1 21 21 PHL H H 1 7.458 . . 1 . . . . . . . . 86 1 124 . 1 1 21 21 PHL HA H 1 3.628 . . 1 . . . . . . . . 86 1 125 . 1 1 21 21 PHL HB2 H 1 2.741 . . 1 . . . . . . . . 86 1 126 . 1 1 21 21 PHL HB3 H 1 2.889 . . 1 . . . . . . . . 86 1 127 . 1 1 21 21 PHL HD1 H 1 7.28 . . 1 . . . . . . . . 86 1 128 . 1 1 21 21 PHL HD2 H 1 7.28 . . 1 . . . . . . . . 86 1 129 . 1 1 21 21 PHL HE1 H 1 7.22 . . 1 . . . . . . . . 86 1 130 . 1 1 21 21 PHL HE2 H 1 7.22 . . 1 . . . . . . . . 86 1 131 . 1 1 21 21 PHL HZ H 1 7.14 . . 1 . . . . . . . . 86 1 stop_ save_