################################### # 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 1585 _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 . 1585 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 2 2 ILE HA H 1 3.93 0.02 . 1 . . . . . . . . 1585 1 2 . 1 1 2 2 ILE HG12 H 1 1.14 0.02 . 2 . . . . . . . . 1585 1 3 . 1 1 2 2 ILE HG13 H 1 1.02 0.02 . 2 . . . . . . . . 1585 1 4 . 1 1 2 2 ILE HD11 H 1 .54 0.02 . 1 . . . . . . . . 1585 1 5 . 1 1 2 2 ILE HD12 H 1 .54 0.02 . 1 . . . . . . . . 1585 1 6 . 1 1 2 2 ILE HD13 H 1 .54 0.02 . 1 . . . . . . . . 1585 1 7 . 1 1 3 3 VAL H H 1 8.21 0.02 . 1 . . . . . . . . 1585 1 8 . 1 1 3 3 VAL HA H 1 3.67 0.02 . 1 . . . . . . . . 1585 1 9 . 1 1 3 3 VAL HB H 1 2.07 0.02 . 1 . . . . . . . . 1585 1 10 . 1 1 3 3 VAL HG11 H 1 1.06 0.02 . 2 . . . . . . . . 1585 1 11 . 1 1 3 3 VAL HG12 H 1 1.06 0.02 . 2 . . . . . . . . 1585 1 12 . 1 1 3 3 VAL HG13 H 1 1.06 0.02 . 2 . . . . . . . . 1585 1 13 . 1 1 3 3 VAL HG21 H 1 .98 0.02 . 2 . . . . . . . . 1585 1 14 . 1 1 3 3 VAL HG22 H 1 .98 0.02 . 2 . . . . . . . . 1585 1 15 . 1 1 3 3 VAL HG23 H 1 .98 0.02 . 2 . . . . . . . . 1585 1 16 . 1 1 4 4 GLU H H 1 8.19 0.02 . 1 . . . . . . . . 1585 1 17 . 1 1 4 4 GLU HA H 1 4.21 0.02 . 1 . . . . . . . . 1585 1 18 . 1 1 4 4 GLU HB2 H 1 2.17 0.02 . 1 . . . . . . . . 1585 1 19 . 1 1 4 4 GLU HB3 H 1 2.17 0.02 . 1 . . . . . . . . 1585 1 20 . 1 1 4 4 GLU HG2 H 1 2.55 0.02 . 1 . . . . . . . . 1585 1 21 . 1 1 4 4 GLU HG3 H 1 2.55 0.02 . 1 . . . . . . . . 1585 1 22 . 1 1 5 5 GLN H H 1 8.28 0.02 . 1 . . . . . . . . 1585 1 23 . 1 1 5 5 GLN HA H 1 4.06 0.02 . 1 . . . . . . . . 1585 1 24 . 1 1 5 5 GLN HB2 H 1 2.12 0.02 . 2 . . . . . . . . 1585 1 25 . 1 1 5 5 GLN HB3 H 1 2.07 0.02 . 2 . . . . . . . . 1585 1 26 . 1 1 5 5 GLN HG2 H 1 2.44 0.02 . 2 . . . . . . . . 1585 1 27 . 1 1 5 5 GLN HG3 H 1 2.55 0.02 . 2 . . . . . . . . 1585 1 28 . 1 1 6 6 CYS H H 1 8.36 0.02 . 1 . . . . . . . . 1585 1 29 . 1 1 6 6 CYS HA H 1 4.94 0.02 . 1 . . . . . . . . 1585 1 30 . 1 1 6 6 CYS HB2 H 1 2.89 0.02 . 2 . . . . . . . . 1585 1 31 . 1 1 6 6 CYS HB3 H 1 3.34 0.02 . 2 . . . . . . . . 1585 1 32 . 1 1 7 7 CYS H H 1 8.35 0.02 . 1 . . . . . . . . 1585 1 33 . 1 1 7 7 CYS HA H 1 4.91 0.02 . 1 . . . . . . . . 1585 1 34 . 1 1 7 7 CYS HB2 H 1 3.44 0.02 . 2 . . . . . . . . 1585 1 35 . 1 1 7 7 CYS HB3 H 1 3.87 0.02 . 2 . . . . . . . . 1585 1 36 . 1 1 8 8 THR H H 1 8.53 0.02 . 1 . . . . . . . . 1585 1 37 . 1 1 8 8 THR HA H 1 3.98 0.02 . 1 . . . . . . . . 1585 1 38 . 1 1 8 8 THR HB H 1 4.44 0.02 . 1 . . . . . . . . 1585 1 39 . 1 1 8 8 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 1585 1 40 . 1 1 8 8 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 1585 1 41 . 1 1 8 8 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 1585 1 42 . 1 1 9 9 SER H H 1 7.25 0.02 . 1 . . . . . . . . 1585 1 43 . 1 1 9 9 SER HA H 1 4.8 0.02 . 1 . . . . . . . . 1585 1 44 . 1 1 9 9 SER HB2 H 1 3.91 0.02 . 2 . . . . . . . . 1585 1 45 . 1 1 9 9 SER HB3 H 1 4.09 0.02 . 2 . . . . . . . . 1585 1 46 . 1 1 10 10 ILE H H 1 7.86 0.02 . 1 . . . . . . . . 1585 1 47 . 1 1 10 10 ILE HA H 1 4.36 0.02 . 1 . . . . . . . . 1585 1 48 . 1 1 10 10 ILE HB H 1 1.52 0.02 . 1 . . . . . . . . 1585 1 49 . 1 1 10 10 ILE HG12 H 1 .25 0.02 . 2 . . . . . . . . 1585 1 50 . 1 1 10 10 ILE HG13 H 1 .48 0.02 . 2 . . . . . . . . 1585 1 51 . 1 1 10 10 ILE HG21 H 1 .62 0.02 . 1 . . . . . . . . 1585 1 52 . 1 1 10 10 ILE HG22 H 1 .62 0.02 . 1 . . . . . . . . 1585 1 53 . 1 1 10 10 ILE HG23 H 1 .62 0.02 . 1 . . . . . . . . 1585 1 54 . 1 1 10 10 ILE HD11 H 1 1.02 0.02 . 1 . . . . . . . . 1585 1 55 . 1 1 10 10 ILE HD12 H 1 1.02 0.02 . 1 . . . . . . . . 1585 1 56 . 1 1 10 10 ILE HD13 H 1 1.02 0.02 . 1 . . . . . . . . 1585 1 57 . 1 1 11 11 CYS H H 1 9.91 0.02 . 1 . . . . . . . . 1585 1 58 . 1 1 12 12 SER H H 1 8.75 0.02 . 1 . . . . . . . . 1585 1 59 . 1 1 12 12 SER HA H 1 4.59 0.02 . 1 . . . . . . . . 1585 1 60 . 1 1 12 12 SER HB2 H 1 4.01 0.02 . 2 . . . . . . . . 1585 1 61 . 1 1 12 12 SER HB3 H 1 4.32 0.02 . 2 . . . . . . . . 1585 1 62 . 1 1 13 13 LEU H H 1 8.67 0.02 . 1 . . . . . . . . 1585 1 63 . 1 1 13 13 LEU HA H 1 3.75 0.02 . 1 . . . . . . . . 1585 1 64 . 1 1 13 13 LEU HB2 H 1 1.18 0.02 . 2 . . . . . . . . 1585 1 65 . 1 1 13 13 LEU HB3 H 1 1.37 0.02 . 2 . . . . . . . . 1585 1 66 . 1 1 13 13 LEU HG H 1 1.35 0.02 . 1 . . . . . . . . 1585 1 67 . 1 1 13 13 LEU HD11 H 1 .74 0.02 . 1 . . . . . . . . 1585 1 68 . 1 1 13 13 LEU HD12 H 1 .74 0.02 . 1 . . . . . . . . 1585 1 69 . 1 1 13 13 LEU HD13 H 1 .74 0.02 . 1 . . . . . . . . 1585 1 70 . 1 1 13 13 LEU HD21 H 1 .74 0.02 . 1 . . . . . . . . 1585 1 71 . 1 1 13 13 LEU HD22 H 1 .74 0.02 . 1 . . . . . . . . 1585 1 72 . 1 1 13 13 LEU HD23 H 1 .74 0.02 . 1 . . . . . . . . 1585 1 73 . 1 1 14 14 TYR H H 1 7.59 0.02 . 1 . . . . . . . . 1585 1 74 . 1 1 14 14 TYR HA H 1 4.14 0.02 . 1 . . . . . . . . 1585 1 75 . 1 1 14 14 TYR HB2 H 1 2.96 0.02 . 2 . . . . . . . . 1585 1 76 . 1 1 14 14 TYR HB3 H 1 3 0.02 . 2 . . . . . . . . 1585 1 77 . 1 1 14 14 TYR HD1 H 1 7.08 0.02 . 1 . . . . . . . . 1585 1 78 . 1 1 14 14 TYR HD2 H 1 7.08 0.02 . 1 . . . . . . . . 1585 1 79 . 1 1 14 14 TYR HE1 H 1 6.86 0.02 . 1 . . . . . . . . 1585 1 80 . 1 1 14 14 TYR HE2 H 1 6.86 0.02 . 1 . . . . . . . . 1585 1 81 . 1 1 15 15 GLN H H 1 7.56 0.02 . 1 . . . . . . . . 1585 1 82 . 1 1 15 15 GLN HA H 1 3.98 0.02 . 1 . . . . . . . . 1585 1 83 . 1 1 15 15 GLN HB2 H 1 2.38 0.02 . 2 . . . . . . . . 1585 1 84 . 1 1 15 15 GLN HB3 H 1 2.42 0.02 . 2 . . . . . . . . 1585 1 85 . 1 1 15 15 GLN HG2 H 1 1.94 0.02 . 2 . . . . . . . . 1585 1 86 . 1 1 15 15 GLN HG3 H 1 2.03 0.02 . 2 . . . . . . . . 1585 1 87 . 1 1 16 16 LEU H H 1 8.16 0.02 . 1 . . . . . . . . 1585 1 88 . 1 1 16 16 LEU HA H 1 4.17 0.02 . 1 . . . . . . . . 1585 1 89 . 1 1 16 16 LEU HB2 H 1 1.57 0.02 . 2 . . . . . . . . 1585 1 90 . 1 1 16 16 LEU HB3 H 1 1.94 0.02 . 2 . . . . . . . . 1585 1 91 . 1 1 16 16 LEU HG H 1 1.73 0.02 . 1 . . . . . . . . 1585 1 92 . 1 1 16 16 LEU HD11 H 1 .79 0.02 . 2 . . . . . . . . 1585 1 93 . 1 1 16 16 LEU HD12 H 1 .79 0.02 . 2 . . . . . . . . 1585 1 94 . 1 1 16 16 LEU HD13 H 1 .79 0.02 . 2 . . . . . . . . 1585 1 95 . 1 1 16 16 LEU HD21 H 1 .84 0.02 . 2 . . . . . . . . 1585 1 96 . 1 1 16 16 LEU HD22 H 1 .84 0.02 . 2 . . . . . . . . 1585 1 97 . 1 1 16 16 LEU HD23 H 1 .84 0.02 . 2 . . . . . . . . 1585 1 98 . 1 1 17 17 GLU H H 1 8.06 0.02 . 1 . . . . . . . . 1585 1 99 . 1 1 17 17 GLU HA H 1 4.38 0.02 . 1 . . . . . . . . 1585 1 100 . 1 1 17 17 GLU HB2 H 1 2.11 0.02 . 1 . . . . . . . . 1585 1 101 . 1 1 17 17 GLU HB3 H 1 2.11 0.02 . 1 . . . . . . . . 1585 1 102 . 1 1 17 17 GLU HG2 H 1 2.28 0.02 . 2 . . . . . . . . 1585 1 103 . 1 1 17 17 GLU HG3 H 1 2.61 0.02 . 2 . . . . . . . . 1585 1 104 . 1 1 18 18 ASN H H 1 7.39 0.02 . 1 . . . . . . . . 1585 1 105 . 1 1 18 18 ASN HA H 1 4.5 0.02 . 1 . . . . . . . . 1585 1 106 . 1 1 18 18 ASN HB2 H 1 2.6 0.02 . 2 . . . . . . . . 1585 1 107 . 1 1 18 18 ASN HB3 H 1 2.46 0.02 . 2 . . . . . . . . 1585 1 108 . 1 1 18 18 ASN HD21 H 1 6.62 0.02 . 2 . . . . . . . . 1585 1 109 . 1 1 18 18 ASN HD22 H 1 7.14 0.02 . 2 . . . . . . . . 1585 1 110 . 1 1 19 19 TYR H H 1 7.88 0.02 . 1 . . . . . . . . 1585 1 111 . 1 1 19 19 TYR HA H 1 4.45 0.02 . 1 . . . . . . . . 1585 1 112 . 1 1 19 19 TYR HB2 H 1 3.45 0.02 . 2 . . . . . . . . 1585 1 113 . 1 1 19 19 TYR HB3 H 1 2.88 0.02 . 2 . . . . . . . . 1585 1 114 . 1 1 19 19 TYR HD1 H 1 7.33 0.02 . 1 . . . . . . . . 1585 1 115 . 1 1 19 19 TYR HD2 H 1 7.33 0.02 . 1 . . . . . . . . 1585 1 116 . 1 1 19 19 TYR HE1 H 1 6.82 0.02 . 1 . . . . . . . . 1585 1 117 . 1 1 19 19 TYR HE2 H 1 6.82 0.02 . 1 . . . . . . . . 1585 1 118 . 1 1 20 20 CYS H H 1 7.29 0.02 . 1 . . . . . . . . 1585 1 119 . 1 1 20 20 CYS HA H 1 5.41 0.02 . 1 . . . . . . . . 1585 1 120 . 1 1 20 20 CYS HB2 H 1 2.85 0.02 . 2 . . . . . . . . 1585 1 121 . 1 1 20 20 CYS HB3 H 1 3.39 0.02 . 2 . . . . . . . . 1585 1 122 . 1 1 21 21 ASN H H 1 8.19 0.02 . 1 . . . . . . . . 1585 1 123 . 1 1 21 21 ASN HA H 1 4.9 0.02 . 1 . . . . . . . . 1585 1 124 . 1 1 21 21 ASN HB2 H 1 2.78 0.02 . 2 . . . . . . . . 1585 1 125 . 1 1 21 21 ASN HB3 H 1 3.08 0.02 . 2 . . . . . . . . 1585 1 126 . 1 1 21 21 ASN HD21 H 1 6.35 0.02 . 2 . . . . . . . . 1585 1 127 . 1 1 21 21 ASN HD22 H 1 7.56 0.02 . 2 . . . . . . . . 1585 1 stop_ save_