################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20051 _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 $chemical_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 3 '2D 1H-1H NOESY' . . . 20051 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 1 1 PHE HA H 1 4.285 0.004 . . . . . . . 1 PHE HA . 20051 1 2 . 1 1 1 1 PHE HB2 H 1 3.247 0.002 . . . . . . . 1 PHE QB . 20051 1 3 . 1 1 1 1 PHE HB3 H 1 3.247 0.002 . . . . . . . 1 PHE QB . 20051 1 4 . 1 1 2 2 ASN H H 1 8.505 0.002 . . . . . . . 2 ASN H . 20051 1 5 . 1 1 2 2 ASN HB2 H 1 2.794 0.001 . . . . . . . 2 ASN HB2 . 20051 1 6 . 1 1 2 2 ASN HB3 H 1 2.678 0.001 . . . . . . . 2 ASN HB3 . 20051 1 7 . 1 1 3 3 ALA H H 1 8.149 0.002 . . . . . . . 3 ALA H . 20051 1 8 . 1 1 3 3 ALA HA H 1 4.502 0.000 . . . . . . . 3 ALA HA . 20051 1 9 . 1 1 3 3 ALA HB1 H 1 1.319 0.001 . . . . . . . 3 ALA QB . 20051 1 10 . 1 1 3 3 ALA HB2 H 1 1.319 0.001 . . . . . . . 3 ALA QB . 20051 1 11 . 1 1 3 3 ALA HB3 H 1 1.319 0.001 . . . . . . . 3 ALA QB . 20051 1 12 . 1 1 4 4 PRO HA H 1 4.433 0.002 . . . . . . . 4 PRO HA . 20051 1 13 . 1 1 4 4 PRO HB2 H 1 2.308 0.004 . . . . . . . 4 PRO QB . 20051 1 14 . 1 1 4 4 PRO HB3 H 1 2.308 0.004 . . . . . . . 4 PRO QB . 20051 1 15 . 1 1 4 4 PRO HD2 H 1 3.789 0.001 . . . . . . . 4 PRO HD2 . 20051 1 16 . 1 1 4 4 PRO HD3 H 1 3.599 0.003 . . . . . . . 4 PRO HD3 . 20051 1 17 . 1 1 4 4 PRO HG2 H 1 2.057 0.003 . . . . . . . 4 PRO HG2 . 20051 1 18 . 1 1 4 4 PRO HG3 H 1 1.976 0.004 . . . . . . . 4 PRO HG3 . 20051 1 19 . 1 1 5 5 PHE H H 1 7.715 0.002 . . . . . . . 5 PHE H . 20051 1 20 . 1 1 5 5 PHE HA H 1 4.512 0.003 . . . . . . . 5 PHE HA . 20051 1 21 . 1 1 5 5 PHE HB2 H 1 3.165 0.008 . . . . . . . 5 PHE QB . 20051 1 22 . 1 1 5 5 PHE HB3 H 1 3.165 0.008 . . . . . . . 5 PHE QB . 20051 1 23 . 1 1 5 5 PHE HD1 H 1 7.253 0.002 . . . . . . . 5 PHE QD . 20051 1 24 . 1 1 5 5 PHE HD2 H 1 7.253 0.002 . . . . . . . 5 PHE QD . 20051 1 25 . 1 1 6 6 ASP H H 1 8.177 0.001 . . . . . . . 6 ASP H . 20051 1 26 . 1 1 6 6 ASP HA H 1 4.526 0.007 . . . . . . . 6 ASP HA . 20051 1 27 . 1 1 6 6 ASP HB2 H 1 2.844 0.001 . . . . . . . 6 ASP QB . 20051 1 28 . 1 1 6 6 ASP HB3 H 1 2.844 0.001 . . . . . . . 6 ASP QB . 20051 1 29 . 1 1 7 7 VAL H H 1 7.790 0.002 . . . . . . . 7 VAL H . 20051 1 30 . 1 1 7 7 VAL HA H 1 3.846 0.003 . . . . . . . 7 VAL HA . 20051 1 31 . 1 1 7 7 VAL HB H 1 2.159 0.003 . . . . . . . 7 VAL HB . 20051 1 32 . 1 1 7 7 VAL HG11 H 1 1.045 0.003 . . . . . . . 7 VAL QG1 . 20051 1 33 . 1 1 7 7 VAL HG12 H 1 1.045 0.003 . . . . . . . 7 VAL QG1 . 20051 1 34 . 1 1 7 7 VAL HG13 H 1 1.045 0.003 . . . . . . . 7 VAL QG1 . 20051 1 35 . 1 1 7 7 VAL HG21 H 1 0.989 0.000 . . . . . . . 7 VAL QG2 . 20051 1 36 . 1 1 7 7 VAL HG22 H 1 0.989 0.000 . . . . . . . 7 VAL QG2 . 20051 1 37 . 1 1 7 7 VAL HG23 H 1 0.989 0.000 . . . . . . . 7 VAL QG2 . 20051 1 38 . 1 1 8 8 GLY H H 1 8.118 0.003 . . . . . . . 8 GLY H . 20051 1 39 . 1 1 8 8 GLY HA2 H 1 3.878 0.008 . . . . . . . 8 GLY HA . 20051 1 40 . 1 1 8 8 GLY HA3 H 1 3.878 0.008 . . . . . . . 8 GLY HA . 20051 1 41 . 1 1 9 9 ILE H H 1 7.791 0.001 . . . . . . . 9 ILE H . 20051 1 42 . 1 1 9 9 ILE HA H 1 3.942 0.004 . . . . . . . 9 ILE HA . 20051 1 43 . 1 1 9 9 ILE HB H 1 1.912 0.008 . . . . . . . 9 ILE HB . 20051 1 44 . 1 1 9 9 ILE HD11 H 1 0.920 0.001 . . . . . . . 9 ILE QD1 . 20051 1 45 . 1 1 9 9 ILE HD12 H 1 0.920 0.001 . . . . . . . 9 ILE QD1 . 20051 1 46 . 1 1 9 9 ILE HD13 H 1 0.920 0.001 . . . . . . . 9 ILE QD1 . 20051 1 47 . 1 1 9 9 ILE HG12 H 1 1.536 0.005 . . . . . . . 9 ILE HG12 . 20051 1 48 . 1 1 9 9 ILE HG13 H 1 1.188 0.003 . . . . . . . 9 ILE HG13 . 20051 1 49 . 1 1 9 9 ILE HG21 H 1 0.989 0.000 . . . . . . . 9 ILE QG2 . 20051 1 50 . 1 1 9 9 ILE HG22 H 1 0.989 0.000 . . . . . . . 9 ILE QG2 . 20051 1 51 . 1 1 9 9 ILE HG23 H 1 0.989 0.000 . . . . . . . 9 ILE QG2 . 20051 1 52 . 1 1 10 10 LYS H H 1 7.860 0.002 . . . . . . . 10 LYS H . 20051 1 53 . 1 1 10 10 LYS HA H 1 4.224 0.003 . . . . . . . 10 LYS HA . 20051 1 54 . 1 1 10 10 LYS HB2 H 1 1.969 0.009 . . . . . . . 10 LYS QB . 20051 1 55 . 1 1 10 10 LYS HB3 H 1 1.969 0.009 . . . . . . . 10 LYS QB . 20051 1 56 . 1 1 10 10 LYS HD2 H 1 1.583 0.006 . . . . . . . 10 LYS QD . 20051 1 57 . 1 1 10 10 LYS HD3 H 1 1.583 0.006 . . . . . . . 10 LYS QD . 20051 1 58 . 1 1 10 10 LYS HG2 H 1 1.482 0.002 . . . . . . . 10 LYS QG . 20051 1 59 . 1 1 10 10 LYS HG3 H 1 1.482 0.002 . . . . . . . 10 LYS QG . 20051 1 60 . 1 1 11 11 LEU H H 1 8.362 0.003 . . . . . . . 11 LEU H . 20051 1 61 . 1 1 11 11 LEU HA H 1 4.297 0.002 . . . . . . . 11 LEU HA . 20051 1 62 . 1 1 11 11 LEU HB2 H 1 1.803 0.004 . . . . . . . 11 LEU QB . 20051 1 63 . 1 1 11 11 LEU HB3 H 1 1.803 0.004 . . . . . . . 11 LEU QB . 20051 1 64 . 1 1 11 11 LEU HD11 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 65 . 1 1 11 11 LEU HD12 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 66 . 1 1 11 11 LEU HD13 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 67 . 1 1 11 11 LEU HD21 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 68 . 1 1 11 11 LEU HD22 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 69 . 1 1 11 11 LEU HD23 H 1 0.894 0.007 . . . . . . . 11 LEU QQD . 20051 1 70 . 1 1 11 11 LEU HG H 1 1.608 0.003 . . . . . . . 11 LEU HG . 20051 1 71 . 1 1 12 12 SER H H 1 8.096 0.001 . . . . . . . 12 SER H . 20051 1 72 . 1 1 12 12 SER HA H 1 4.366 0.002 . . . . . . . 12 SER HA . 20051 1 73 . 1 1 12 12 SER HB2 H 1 4.066 0.002 . . . . . . . 12 SER HB2 . 20051 1 74 . 1 1 12 12 SER HB3 H 1 4.007 0.000 . . . . . . . 12 SER HB3 . 20051 1 75 . 1 1 13 13 GLY H H 1 8.134 0.001 . . . . . . . 13 GLY H . 20051 1 76 . 1 1 13 13 GLY HA2 H 1 4.072 0.002 . . . . . . . 13 GLY HA . 20051 1 77 . 1 1 13 13 GLY HA3 H 1 4.072 0.002 . . . . . . . 13 GLY HA . 20051 1 78 . 1 1 14 14 VAL H H 1 7.928 0.002 . . . . . . . 14 VAL H . 20051 1 79 . 1 1 14 14 VAL HA H 1 3.950 0.003 . . . . . . . 14 VAL HA . 20051 1 80 . 1 1 14 14 VAL HB H 1 2.239 0.003 . . . . . . . 14 VAL HB . 20051 1 81 . 1 1 14 14 VAL HG11 H 1 1.087 0.001 . . . . . . . 14 VAL QG1 . 20051 1 82 . 1 1 14 14 VAL HG12 H 1 1.087 0.001 . . . . . . . 14 VAL QG1 . 20051 1 83 . 1 1 14 14 VAL HG13 H 1 1.087 0.001 . . . . . . . 14 VAL QG1 . 20051 1 84 . 1 1 14 14 VAL HG21 H 1 0.989 0.001 . . . . . . . 14 VAL QG2 . 20051 1 85 . 1 1 14 14 VAL HG22 H 1 0.989 0.001 . . . . . . . 14 VAL QG2 . 20051 1 86 . 1 1 14 14 VAL HG23 H 1 0.989 0.001 . . . . . . . 14 VAL QG2 . 20051 1 87 . 1 1 15 15 GLN H H 1 8.339 0.003 . . . . . . . 15 GLN H . 20051 1 88 . 1 1 15 15 GLN HA H 1 4.210 0.003 . . . . . . . 15 GLN HA . 20051 1 89 . 1 1 15 15 GLN HB2 H 1 2.116 0.003 . . . . . . . 15 GLN QB . 20051 1 90 . 1 1 15 15 GLN HB3 H 1 2.116 0.003 . . . . . . . 15 GLN QB . 20051 1 91 . 1 1 15 15 GLN HE21 H 1 6.701 0.000 . . . . . . . 15 GLN HE21 . 20051 1 92 . 1 1 15 15 GLN HE22 H 1 7.185 0.001 . . . . . . . 15 GLN HE22 . 20051 1 93 . 1 1 15 15 GLN HG2 H 1 2.393 0.003 . . . . . . . 15 GLN QG . 20051 1 94 . 1 1 15 15 GLN HG3 H 1 2.393 0.003 . . . . . . . 15 GLN QG . 20051 1 95 . 1 1 16 16 TYR H H 1 8.142 0.001 . . . . . . . 16 TYR H . 20051 1 96 . 1 1 16 16 TYR HA H 1 4.413 0.005 . . . . . . . 16 TYR HA . 20051 1 97 . 1 1 16 16 TYR HB2 H 1 3.221 0.002 . . . . . . . 16 TYR HB2 . 20051 1 98 . 1 1 16 16 TYR HB3 H 1 3.138 0.002 . . . . . . . 16 TYR HB3 . 20051 1 99 . 1 1 16 16 TYR HD1 H 1 7.156 0.000 . . . . . . . 16 TYR QD . 20051 1 100 . 1 1 16 16 TYR HD2 H 1 7.156 0.000 . . . . . . . 16 TYR QD . 20051 1 101 . 1 1 17 17 GLN H H 1 8.201 0.001 . . . . . . . 17 GLN H . 20051 1 102 . 1 1 17 17 GLN HA H 1 4.158 0.002 . . . . . . . 17 GLN HA . 20051 1 103 . 1 1 17 17 GLN HB2 H 1 2.210 0.001 . . . . . . . 17 GLN QB . 20051 1 104 . 1 1 17 17 GLN HB3 H 1 2.210 0.001 . . . . . . . 17 GLN QB . 20051 1 105 . 1 1 17 17 GLN HG2 H 1 2.479 0.001 . . . . . . . 17 GLN QG . 20051 1 106 . 1 1 17 17 GLN HG3 H 1 2.479 0.001 . . . . . . . 17 GLN QG . 20051 1 107 . 1 1 18 18 GLN H H 1 8.351 0.002 . . . . . . . 18 GLN H . 20051 1 108 . 1 1 18 18 GLN HA H 1 4.185 0.001 . . . . . . . 18 GLN HA . 20051 1 109 . 1 1 18 18 GLN HB2 H 1 2.110 0.002 . . . . . . . 18 GLN QB . 20051 1 110 . 1 1 18 18 GLN HB3 H 1 2.110 0.002 . . . . . . . 18 GLN QB . 20051 1 111 . 1 1 18 18 GLN HG2 H 1 2.500 0.001 . . . . . . . 18 GLN QG . 20051 1 112 . 1 1 18 18 GLN HG3 H 1 2.500 0.001 . . . . . . . 18 GLN QG . 20051 1 113 . 1 1 19 19 HIS H H 1 8.281 0.035 . . . . . . . 19 HIS H . 20051 1 114 . 1 1 19 19 HIS HA H 1 4.655 0.008 . . . . . . . 19 HIS HA . 20051 1 115 . 1 1 19 19 HIS HB2 H 1 3.361 0.012 . . . . . . . 19 HIS HB2 . 20051 1 116 . 1 1 19 19 HIS HB3 H 1 3.254 0.000 . . . . . . . 19 HIS HB3 . 20051 1 117 . 1 1 20 20 SER H H 1 8.209 0.032 . . . . . . . 20 SER H . 20051 1 118 . 1 1 20 20 SER HA H 1 4.331 0.002 . . . . . . . 20 SER HA . 20051 1 119 . 1 1 20 20 SER HB2 H 1 3.940 0.000 . . . . . . . 20 SER HB2 . 20051 1 120 . 1 1 20 20 SER HB3 H 1 3.847 0.001 . . . . . . . 20 SER HB3 . 20051 1 121 . 1 1 21 21 GLN H H 1 8.261 0.002 . . . . . . . 21 GLN H . 20051 1 122 . 1 1 21 21 GLN HA H 1 4.321 0.003 . . . . . . . 21 GLN HA . 20051 1 123 . 1 1 21 21 GLN HB2 H 1 2.198 0.004 . . . . . . . 21 GLN HB2 . 20051 1 124 . 1 1 21 21 GLN HB3 H 1 2.101 0.002 . . . . . . . 21 GLN HB3 . 20051 1 125 . 1 1 21 21 GLN HE21 H 1 6.874 0.000 . . . . . . . 21 GLN HE21 . 20051 1 126 . 1 1 21 21 GLN HE22 H 1 7.624 0.000 . . . . . . . 21 GLN HE22 . 20051 1 127 . 1 1 21 21 GLN HG2 H 1 2.460 0.002 . . . . . . . 21 GLN QG . 20051 1 128 . 1 1 21 21 GLN HG3 H 1 2.460 0.002 . . . . . . . 21 GLN QG . 20051 1 129 . 1 1 22 22 ALA H H 1 8.029 0.003 . . . . . . . 22 ALA H . 20051 1 130 . 1 1 22 22 ALA HA H 1 4.321 0.004 . . . . . . . 22 ALA HA . 20051 1 131 . 1 1 22 22 ALA HB1 H 1 1.464 0.002 . . . . . . . 22 ALA QB . 20051 1 132 . 1 1 22 22 ALA HB2 H 1 1.464 0.002 . . . . . . . 22 ALA QB . 20051 1 133 . 1 1 22 22 ALA HB3 H 1 1.464 0.002 . . . . . . . 22 ALA QB . 20051 1 134 . 1 1 23 23 LEU H H 1 7.777 0.003 . . . . . . . 23 LEU H . 20051 1 135 . 1 1 23 23 LEU HA H 1 4.324 0.000 . . . . . . . 23 LEU HA . 20051 1 136 . 1 1 23 23 LEU HB2 H 1 1.718 0.003 . . . . . . . 23 LEU QB . 20051 1 137 . 1 1 23 23 LEU HB3 H 1 1.718 0.003 . . . . . . . 23 LEU QB . 20051 1 stop_ save_