################################### # 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 30508 _Assigned_chem_shift_list.ID 1 _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' . . . 30508 1 2 '2D 1H-1H TOCSY' . . . 30508 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.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 2 2 GLY H H 1 8.67 . . 1 . . . . A 2 GLY H . 30508 1 2 . 1 1 2 2 GLY HA3 H 1 4.06 . . . . . . . A 2 GLY HA3 . 30508 1 3 . 1 1 3 3 LEU H H 1 8.49 . . 1 . . . . A 3 LEU H . 30508 1 4 . 1 1 3 3 LEU HA H 1 4.31 . . 1 . . . . A 3 LEU HA . 30508 1 5 . 1 1 3 3 LEU HB3 H 1 1.65 . . . . . . . A 3 LEU HB3 . 30508 1 6 . 1 1 3 3 LEU HG H 1 0.88 . . 1 . . . . A 3 LEU HG . 30508 1 7 . 1 1 4 4 GLY H H 1 8.52 . . 1 . . . . A 4 GLY H . 30508 1 8 . 1 1 4 4 GLY HA2 H 1 3.84 . . . . . . . A 4 GLY HA2 . 30508 1 9 . 1 1 4 4 GLY HA3 H 1 4.00 . . . . . . . A 4 GLY HA3 . 30508 1 10 . 1 1 5 5 ARG H H 1 8.21 . . 1 . . . . A 5 ARG H . 30508 1 11 . 1 1 5 5 ARG HA H 1 4.21 . . 1 . . . . A 5 ARG HA . 30508 1 12 . 1 1 5 5 ARG HB3 H 1 1.86 . . . . . . . A 5 ARG HB3 . 30508 1 13 . 1 1 5 5 ARG HG3 H 1 1.67 . . . . . . . A 5 ARG HG3 . 30508 1 14 . 1 1 5 5 ARG HD3 H 1 3.19 . . . . . . . A 5 ARG HD3 . 30508 1 15 . 1 1 5 5 ARG HE H 1 7.20 . . 1 . . . . A 5 ARG HE . 30508 1 16 . 1 1 6 6 CYS H H 1 8.14 . . 1 . . . . A 6 CYS H . 30508 1 17 . 1 1 6 6 CYS HA H 1 4.23 . . 1 . . . . A 6 CYS HA . 30508 1 18 . 1 1 6 6 CYS HB2 H 1 3.18 . . . . . . . A 6 CYS HB2 . 30508 1 19 . 1 1 6 6 CYS HB3 H 1 3.28 . . . . . . . A 6 CYS HB3 . 30508 1 20 . 1 1 7 7 ILE H H 1 8.52 . . 1 . . . . A 7 ILE H . 30508 1 21 . 1 1 7 7 ILE HA H 1 3.39 . . 1 . . . . A 7 ILE HA . 30508 1 22 . 1 1 7 7 ILE HB H 1 1.90 . . 1 . . . . A 7 ILE HB . 30508 1 23 . 1 1 7 7 ILE HG12 H 1 0.84 . . . . . . . A 7 ILE HG12 . 30508 1 24 . 1 1 7 7 ILE HG13 H 1 1.78 . . . . . . . A 7 ILE HG13 . 30508 1 25 . 1 1 7 7 ILE HG21 H 1 0.73 . . 1 . . . . A 7 ILE HG21 . 30508 1 26 . 1 1 7 7 ILE HG22 H 1 0.73 . . 1 . . . . A 7 ILE HG22 . 30508 1 27 . 1 1 7 7 ILE HG23 H 1 0.73 . . 1 . . . . A 7 ILE HG23 . 30508 1 28 . 1 1 7 7 ILE HD11 H 1 0.60 . . 1 . . . . A 7 ILE HD11 . 30508 1 29 . 1 1 7 7 ILE HD12 H 1 0.60 . . 1 . . . . A 7 ILE HD12 . 30508 1 30 . 1 1 7 7 ILE HD13 H 1 0.60 . . 1 . . . . A 7 ILE HD13 . 30508 1 31 . 1 1 8 8 TYR H H 1 8.33 . . 1 . . . . A 8 TYR H . 30508 1 32 . 1 1 8 8 TYR HA H 1 4.08 . . 1 . . . . A 8 TYR HA . 30508 1 33 . 1 1 8 8 TYR HB2 H 1 3.03 . . . . . . . A 8 TYR HB2 . 30508 1 34 . 1 1 8 8 TYR HB3 H 1 3.14 . . . . . . . A 8 TYR HB3 . 30508 1 35 . 1 1 8 8 TYR HD1 H 1 7.14 . . 2 . . . . A 8 TYR HD1 . 30508 1 36 . 1 1 8 8 TYR HE1 H 1 6.82 . . 2 . . . . A 8 TYR HE1 . 30508 1 37 . 1 1 9 9 ASN H H 1 8.68 . . 1 . . . . A 9 ASN H . 30508 1 38 . 1 1 9 9 ASN HA H 1 4.38 . . 1 . . . . A 9 ASN HA . 30508 1 39 . 1 1 9 9 ASN HB2 H 1 2.83 . . . . . . . A 9 ASN HB2 . 30508 1 40 . 1 1 9 9 ASN HB3 H 1 2.94 . . . . . . . A 9 ASN HB3 . 30508 1 41 . 1 1 9 9 ASN HD21 H 1 7.65 . . . . . . . A 9 ASN HD21 . 30508 1 42 . 1 1 9 9 ASN HD22 H 1 6.89 . . . . . . . A 9 ASN HD22 . 30508 1 43 . 1 1 10 10 CYS H H 1 8.31 . . 1 . . . . A 10 CYS H . 30508 1 44 . 1 1 10 10 CYS HA H 1 4.08 . . 1 . . . . A 10 CYS HA . 30508 1 45 . 1 1 10 10 CYS HB2 H 1 3.09 . . . . . . . A 10 CYS HB2 . 30508 1 46 . 1 1 10 10 CYS HB3 H 1 3.22 . . . . . . . A 10 CYS HB3 . 30508 1 47 . 1 1 11 11 MET H H 1 8.80 . . 1 . . . . A 11 MET H . 30508 1 48 . 1 1 11 11 MET HA H 1 4.21 . . 1 . . . . A 11 MET HA . 30508 1 49 . 1 1 11 11 MET HB3 H 1 2.00 . . . . . . . A 11 MET HB3 . 30508 1 50 . 1 1 11 11 MET HG2 H 1 2.44 . . . . . . . A 11 MET HG2 . 30508 1 51 . 1 1 11 11 MET HG3 H 1 2.75 . . . . . . . A 11 MET HG3 . 30508 1 52 . 1 1 11 11 MET HE1 H 1 2.14 . . 1 . . . . A 11 MET HE1 . 30508 1 53 . 1 1 11 11 MET HE2 H 1 2.14 . . 1 . . . . A 11 MET HE2 . 30508 1 54 . 1 1 11 11 MET HE3 H 1 2.14 . . 1 . . . . A 11 MET HE3 . 30508 1 55 . 1 1 12 12 ASN H H 1 7.65 . . 1 . . . . A 12 ASN H . 30508 1 56 . 1 1 12 12 ASN HA H 1 4.58 . . 1 . . . . A 12 ASN HA . 30508 1 57 . 1 1 12 12 ASN HB2 H 1 2.81 . . . . . . . A 12 ASN HB2 . 30508 1 58 . 1 1 12 12 ASN HB3 H 1 2.97 . . . . . . . A 12 ASN HB3 . 30508 1 59 . 1 1 12 12 ASN HD21 H 1 6.87 . . . . . . . A 12 ASN HD21 . 30508 1 60 . 1 1 12 12 ASN HD22 H 1 6.50 . . . . . . . A 12 ASN HD22 . 30508 1 61 . 1 1 13 13 SER H H 1 7.51 . . 1 . . . . A 13 SER H . 30508 1 62 . 1 1 13 13 SER HA H 1 4.47 . . 1 . . . . A 13 SER HA . 30508 1 63 . 1 1 13 13 SER HB3 H 1 4.16 . . . . . . . A 13 SER HB3 . 30508 1 64 . 1 1 14 14 GLY H H 1 8.40 . . 1 . . . . A 14 GLY H . 30508 1 65 . 1 1 14 14 GLY HA2 H 1 3.85 . . . . . . . A 14 GLY HA2 . 30508 1 66 . 1 1 14 14 GLY HA3 H 1 4.22 . . . . . . . A 14 GLY HA3 . 30508 1 67 . 1 1 15 15 GLY H H 1 8.33 . . 1 . . . . A 15 GLY H . 30508 1 68 . 1 1 15 15 GLY HA2 H 1 3.81 . . . . . . . A 15 GLY HA2 . 30508 1 69 . 1 1 15 15 GLY HA3 H 1 4.08 . . . . . . . A 15 GLY HA3 . 30508 1 70 . 1 1 16 16 GLY H H 1 8.49 . . 1 . . . . A 16 GLY H . 30508 1 71 . 1 1 16 16 GLY HA2 H 1 3.85 . . . . . . . A 16 GLY HA2 . 30508 1 72 . 1 1 16 16 GLY HA3 H 1 3.94 . . . . . . . A 16 GLY HA3 . 30508 1 73 . 1 1 17 17 LEU H H 1 7.76 . . 1 . . . . A 17 LEU H . 30508 1 74 . 1 1 17 17 LEU HA H 1 4.42 . . 1 . . . . A 17 LEU HA . 30508 1 75 . 1 1 17 17 LEU HB2 H 1 1.51 . . . . . . . A 17 LEU HB2 . 30508 1 76 . 1 1 17 17 LEU HB3 H 1 1.67 . . . . . . . A 17 LEU HB3 . 30508 1 77 . 1 1 17 17 LEU HG H 1 1.44 . . 1 . . . . A 17 LEU HG . 30508 1 78 . 1 1 17 17 LEU HD11 H 1 0.82 . . . . . . . A 17 LEU HD11 . 30508 1 79 . 1 1 17 17 LEU HD12 H 1 0.82 . . . . . . . A 17 LEU HD12 . 30508 1 80 . 1 1 17 17 LEU HD13 H 1 0.82 . . . . . . . A 17 LEU HD13 . 30508 1 81 . 1 1 17 17 LEU HD21 H 1 0.74 . . . . . . . A 17 LEU HD21 . 30508 1 82 . 1 1 17 17 LEU HD22 H 1 0.74 . . . . . . . A 17 LEU HD22 . 30508 1 83 . 1 1 17 17 LEU HD23 H 1 0.74 . . . . . . . A 17 LEU HD23 . 30508 1 84 . 1 1 18 18 SER H H 1 8.70 . . 1 . . . . A 18 SER H . 30508 1 85 . 1 1 18 18 SER HA H 1 4.54 . . 1 . . . . A 18 SER HA . 30508 1 86 . 1 1 18 18 SER HB2 H 1 4.04 . . . . . . . A 18 SER HB2 . 30508 1 87 . 1 1 18 18 SER HB3 H 1 4.41 . . . . . . . A 18 SER HB3 . 30508 1 88 . 1 1 19 19 PHE H H 1 9.06 . . 1 . . . . A 19 PHE H . 30508 1 89 . 1 1 19 19 PHE HA H 1 4.33 . . 1 . . . . A 19 PHE HA . 30508 1 90 . 1 1 19 19 PHE HB2 H 1 3.02 . . . . . . . A 19 PHE HB2 . 30508 1 91 . 1 1 19 19 PHE HB3 H 1 3.26 . . . . . . . A 19 PHE HB3 . 30508 1 92 . 1 1 19 19 PHE HD1 H 1 7.22 . . . . . . . A 19 PHE HD1 . 30508 1 93 . 1 1 19 19 PHE HE1 H 1 7.34 . . . . . . . A 19 PHE HE1 . 30508 1 94 . 1 1 20 20 ILE H H 1 8.19 . . 1 . . . . A 20 ILE H . 30508 1 95 . 1 1 20 20 ILE HA H 1 3.65 . . 1 . . . . A 20 ILE HA . 30508 1 96 . 1 1 20 20 ILE HB H 1 1.88 . . 1 . . . . A 20 ILE HB . 30508 1 97 . 1 1 20 20 ILE HG12 H 1 1.40 . . . . . . . A 20 ILE HG12 . 30508 1 98 . 1 1 20 20 ILE HG13 H 1 1.60 . . . . . . . A 20 ILE HG13 . 30508 1 99 . 1 1 20 20 ILE HG21 H 1 0.94 . . 1 . . . . A 20 ILE HG21 . 30508 1 100 . 1 1 20 20 ILE HG22 H 1 0.94 . . 1 . . . . A 20 ILE HG22 . 30508 1 101 . 1 1 20 20 ILE HG23 H 1 0.94 . . 1 . . . . A 20 ILE HG23 . 30508 1 102 . 1 1 21 21 GLN H H 1 7.76 . . 1 . . . . A 21 GLN H . 30508 1 103 . 1 1 21 21 GLN HA H 1 4.02 . . 1 . . . . A 21 GLN HA . 30508 1 104 . 1 1 21 21 GLN HB3 H 1 1.88 . . . . . . . A 21 GLN HB3 . 30508 1 105 . 1 1 21 21 GLN HG3 H 1 2.35 . . . . . . . A 21 GLN HG3 . 30508 1 106 . 1 1 21 21 GLN HE21 H 1 7.48 . . . . . . . A 21 GLN HE21 . 30508 1 107 . 1 1 21 21 GLN HE22 H 1 6.48 . . . . . . . A 21 GLN HE22 . 30508 1 108 . 1 1 22 22 CYS H H 1 8.52 . . 1 . . . . A 22 CYS H . 30508 1 109 . 1 1 22 22 CYS HA H 1 4.44 . . 1 . . . . A 22 CYS HA . 30508 1 110 . 1 1 22 22 CYS HB2 H 1 2.66 . . . . . . . A 22 CYS HB2 . 30508 1 111 . 1 1 22 22 CYS HB3 H 1 2.88 . . . . . . . A 22 CYS HB3 . 30508 1 112 . 1 1 23 23 LYS H H 1 8.88 . . 1 . . . . A 23 LYS H . 30508 1 113 . 1 1 23 23 LYS HA H 1 3.56 . . 1 . . . . A 23 LYS HA . 30508 1 114 . 1 1 23 23 LYS HB2 H 1 1.52 . . . . . . . A 23 LYS HB2 . 30508 1 115 . 1 1 23 23 LYS HB3 H 1 1.61 . . . . . . . A 23 LYS HB3 . 30508 1 116 . 1 1 23 23 LYS HG3 H 1 1.19 . . . . . . . A 23 LYS HG3 . 30508 1 117 . 1 1 23 23 LYS HD3 H 1 1.32 . . . . . . . A 23 LYS HD3 . 30508 1 118 . 1 1 23 23 LYS HE3 H 1 2.80 . . . . . . . A 23 LYS HE3 . 30508 1 119 . 1 1 24 24 THR H H 1 7.63 . . 1 . . . . A 24 THR H . 30508 1 120 . 1 1 24 24 THR HA H 1 4.29 . . 1 . . . . A 24 THR HA . 30508 1 121 . 1 1 24 24 THR HB H 1 3.95 . . 1 . . . . A 24 THR HB . 30508 1 122 . 1 1 24 24 THR HG21 H 1 1.27 . . 1 . . . . A 24 THR HG1 . 30508 1 123 . 1 1 24 24 THR HG22 H 1 1.27 . . 1 . . . . A 24 THR HG1 . 30508 1 124 . 1 1 24 24 THR HG23 H 1 1.27 . . 1 . . . . A 24 THR HG1 . 30508 1 125 . 1 1 25 25 MET H H 1 7.66 . . 1 . . . . A 25 MET H . 30508 1 126 . 1 1 25 25 MET HA H 1 4.24 . . 1 . . . . A 25 MET HA . 30508 1 127 . 1 1 25 25 MET HB3 H 1 2.21 . . . . . . . A 25 MET HB3 . 30508 1 128 . 1 1 25 25 MET HG2 H 1 2.57 . . . . . . . A 25 MET HG2 . 30508 1 129 . 1 1 25 25 MET HG3 H 1 2.64 . . . . . . . A 25 MET HG3 . 30508 1 130 . 1 1 25 25 MET HE1 H 1 2.01 . . 1 . . . . A 25 MET HE1 . 30508 1 131 . 1 1 25 25 MET HE2 H 1 2.01 . . 1 . . . . A 25 MET HE2 . 30508 1 132 . 1 1 25 25 MET HE3 H 1 2.01 . . 1 . . . . A 25 MET HE3 . 30508 1 133 . 1 1 26 26 CYS H H 1 7.65 . . 1 . . . . A 26 CYS H . 30508 1 134 . 1 1 26 26 CYS HA H 1 4.37 . . 1 . . . . A 26 CYS HA . 30508 1 135 . 1 1 26 26 CYS HB2 H 1 2.97 . . . . . . . A 26 CYS HB2 . 30508 1 136 . 1 1 26 26 CYS HB3 H 1 3.05 . . . . . . . A 26 CYS HB3 . 30508 1 137 . 1 1 27 27 TYR H H 1 7.65 . . 1 . . . . A 27 TYR H . 30508 1 138 . 1 1 27 27 TYR HA H 1 4.87 . . 1 . . . . A 27 TYR HA . 30508 1 139 . 1 1 27 27 TYR HB2 H 1 2.35 . . . . . . . A 27 TYR HB2 . 30508 1 140 . 1 1 27 27 TYR HB3 H 1 2.81 . . . . . . . A 27 TYR HB3 . 30508 1 141 . 1 1 27 27 TYR HD1 H 1 7.17 . . . . . . . A 27 TYR HD1 . 30508 1 142 . 1 1 27 27 TYR HE1 H 1 6.79 . . . . . . . A 27 TYR HE1 . 30508 1 stop_ save_