################################### # 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 19057 _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 1 '2D 1H-1H TOCSY' . . . 19057 1 2 '2D 1H-1H NOESY' . . . 19057 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 H H 1 8.697 0.003 . . . . . . 2 ILE H . 19057 1 2 . 1 1 2 2 ILE HA H 1 4.006 0.005 . . . . . . 2 ILE HA . 19057 1 3 . 1 1 2 2 ILE HB H 1 1.905 0.003 . . . . . . 2 ILE HB . 19057 1 4 . 1 1 2 2 ILE HG21 H 1 1.259 0.001 . . . . . . 2 ILE HG2 . 19057 1 5 . 1 1 2 2 ILE HG22 H 1 1.259 0.001 . . . . . . 2 ILE HG2 . 19057 1 6 . 1 1 2 2 ILE HG23 H 1 1.259 0.001 . . . . . . 2 ILE HG2 . 19057 1 7 . 1 1 2 2 ILE HD11 H 1 0.944 0.002 . . . . . . 2 ILE QD1 . 19057 1 8 . 1 1 2 2 ILE HD12 H 1 0.944 0.002 . . . . . . 2 ILE QD1 . 19057 1 9 . 1 1 2 2 ILE HD13 H 1 0.944 0.002 . . . . . . 2 ILE QD1 . 19057 1 10 . 1 1 3 3 TRP H H 1 8.219 0.002 . . . . . . 3 TRP H . 19057 1 11 . 1 1 3 3 TRP HA H 1 4.788 0.003 . . . . . . 3 TRP HA . 19057 1 12 . 1 1 3 3 TRP HB2 H 1 3.293 0.002 . . . . . . 3 TRP HB2 . 19057 1 13 . 1 1 3 3 TRP HB3 H 1 3.349 0.003 . . . . . . 3 TRP HB3 . 19057 1 14 . 1 1 3 3 TRP HD1 H 1 7.421 0.002 . . . . . . 3 TRP HD1 . 19057 1 15 . 1 1 3 3 TRP HZ2 H 1 7.206 0.000 . . . . . . 3 TRP HZ2 . 19057 1 16 . 1 1 3 3 TRP HZ3 H 1 7.158 0.000 . . . . . . 3 TRP HZ3 . 19057 1 17 . 1 1 4 4 ASP H H 1 7.955 0.001 . . . . . . 4 ASP H . 19057 1 18 . 1 1 4 4 ASP HA H 1 4.094 0.004 . . . . . . 4 ASP HA . 19057 1 19 . 1 1 4 4 ASP HB2 H 1 2.853 0.001 . . . . . . 4 ASP HB2 . 19057 1 20 . 1 1 4 4 ASP HB3 H 1 2.895 0.003 . . . . . . 4 ASP HB3 . 19057 1 21 . 1 1 5 5 THR H H 1 7.874 0.002 . . . . . . 5 THR H . 19057 1 22 . 1 1 5 5 THR HA H 1 4.364 0.005 . . . . . . 5 THR HA . 19057 1 23 . 1 1 5 5 THR HB H 1 3.885 0.002 . . . . . . 5 THR HB . 19057 1 24 . 1 1 5 5 THR HG21 H 1 1.208 0.002 . . . . . . 5 THR HG1 . 19057 1 25 . 1 1 5 5 THR HG22 H 1 1.208 0.002 . . . . . . 5 THR HG1 . 19057 1 26 . 1 1 5 5 THR HG23 H 1 1.208 0.002 . . . . . . 5 THR HG1 . 19057 1 27 . 1 1 6 6 ILE H H 1 8.377 0.002 . . . . . . 6 ILE H . 19057 1 28 . 1 1 6 6 ILE HA H 1 3.556 0.003 . . . . . . 6 ILE HA . 19057 1 29 . 1 1 6 6 ILE HB H 1 2.005 0.003 . . . . . . 6 ILE HB . 19057 1 30 . 1 1 6 6 ILE HG12 H 1 1.095 0.003 . . . . . . 6 ILE HG12 . 19057 1 31 . 1 1 6 6 ILE HG13 H 1 1.332 0.002 . . . . . . 6 ILE HG13 . 19057 1 32 . 1 1 6 6 ILE HG21 H 1 0.929 0.000 . . . . . . 6 ILE HG2 . 19057 1 33 . 1 1 6 6 ILE HG22 H 1 0.929 0.000 . . . . . . 6 ILE HG2 . 19057 1 34 . 1 1 6 6 ILE HG23 H 1 0.929 0.000 . . . . . . 6 ILE HG2 . 19057 1 35 . 1 1 6 6 ILE HD11 H 1 0.869 0.004 . . . . . . 6 ILE HD1 . 19057 1 36 . 1 1 6 6 ILE HD12 H 1 0.869 0.004 . . . . . . 6 ILE HD1 . 19057 1 37 . 1 1 6 6 ILE HD13 H 1 0.869 0.004 . . . . . . 6 ILE HD1 . 19057 1 38 . 1 1 7 7 LYS H H 1 8.175 0.003 . . . . . . 7 LYS H . 19057 1 39 . 1 1 7 7 LYS HA H 1 3.541 0.003 . . . . . . 7 LYS HA . 19057 1 40 . 1 1 7 7 LYS HE2 H 1 3.027 0.000 . . . . . . 7 LYS HE2 . 19057 1 41 . 1 1 7 7 LYS HE3 H 1 2.976 0.000 . . . . . . 7 LYS HE3 . 19057 1 42 . 1 1 8 8 SER H H 1 7.624 0.005 . . . . . . 8 SER H . 19057 1 43 . 1 1 8 8 SER HA H 1 4.118 0.003 . . . . . . 8 SER HA . 19057 1 44 . 1 1 8 8 SER HB2 H 1 3.942 0.004 . . . . . . 8 SER QB . 19057 1 45 . 1 1 8 8 SER HB3 H 1 3.942 0.004 . . . . . . 8 SER QB . 19057 1 46 . 1 1 9 9 MET H H 1 8.197 0.003 . . . . . . 9 MET H . 19057 1 47 . 1 1 9 9 MET HA H 1 4.234 0.003 . . . . . . 9 MET HA . 19057 1 48 . 1 1 9 9 MET HB2 H 1 2.535 0.001 . . . . . . 9 MET HB2 . 19057 1 49 . 1 1 9 9 MET HB3 H 1 2.690 0.002 . . . . . . 9 MET HB3 . 19057 1 50 . 1 1 9 9 MET HG2 H 1 1.978 0.005 . . . . . . 9 MET HG2 . 19057 1 51 . 1 1 9 9 MET HG3 H 1 2.125 0.007 . . . . . . 9 MET HG3 . 19057 1 52 . 1 1 10 10 GLY H H 1 8.752 0.002 . . . . . . 10 GLY H . 19057 1 53 . 1 1 10 10 GLY HA2 H 1 3.652 0.007 . . . . . . 10 GLY HA2 . 19057 1 54 . 1 1 10 10 GLY HA3 H 1 3.757 0.003 . . . . . . 10 GLY HA3 . 19057 1 55 . 1 1 11 11 LYS H H 1 8.052 0.002 . . . . . . 11 LYS H . 19057 1 56 . 1 1 11 11 LYS HA H 1 3.930 0.006 . . . . . . 11 LYS HA . 19057 1 57 . 1 1 11 11 LYS HB2 H 1 1.949 0.004 . . . . . . 11 LYS HB2 . 19057 1 58 . 1 1 11 11 LYS HB3 H 1 1.917 0.005 . . . . . . 11 LYS HB3 . 19057 1 59 . 1 1 11 11 LYS HG2 H 1 1.404 0.003 . . . . . . 11 LYS HG2 . 19057 1 60 . 1 1 11 11 LYS HG3 H 1 1.531 0.006 . . . . . . 11 LYS HG3 . 19057 1 61 . 1 1 11 11 LYS HD2 H 1 1.767 0.000 . . . . . . 11 LYS HD2 . 19057 1 62 . 1 1 11 11 LYS HD3 H 1 1.690 0.008 . . . . . . 11 LYS HD3 . 19057 1 63 . 1 1 11 11 LYS HE2 H 1 2.935 0.004 . . . . . . 11 LYS QE . 19057 1 64 . 1 1 11 11 LYS HE3 H 1 2.935 0.004 . . . . . . 11 LYS QE . 19057 1 65 . 1 1 12 12 VAL H H 1 7.540 0.003 . . . . . . 12 VAL H . 19057 1 66 . 1 1 12 12 VAL HA H 1 3.688 0.017 . . . . . . 12 VAL HA . 19057 1 67 . 1 1 12 12 VAL HB H 1 2.171 0.002 . . . . . . 12 VAL HB . 19057 1 68 . 1 1 12 12 VAL HG11 H 1 1.033 0.003 . . . . . . 12 VAL HG1 . 19057 1 69 . 1 1 12 12 VAL HG12 H 1 1.033 0.003 . . . . . . 12 VAL HG1 . 19057 1 70 . 1 1 12 12 VAL HG13 H 1 1.033 0.003 . . . . . . 12 VAL HG1 . 19057 1 71 . 1 1 12 12 VAL HG21 H 1 0.842 0.006 . . . . . . 12 VAL HG2 . 19057 1 72 . 1 1 12 12 VAL HG22 H 1 0.842 0.006 . . . . . . 12 VAL HG2 . 19057 1 73 . 1 1 12 12 VAL HG23 H 1 0.842 0.006 . . . . . . 12 VAL HG2 . 19057 1 74 . 1 1 13 13 PHE H H 1 8.221 0.016 . . . . . . 13 PHE H . 19057 1 75 . 1 1 13 13 PHE HA H 1 4.298 0.025 . . . . . . 13 PHE HA . 19057 1 76 . 1 1 13 13 PHE HB2 H 1 3.182 0.002 . . . . . . 13 PHE HB2 . 19057 1 77 . 1 1 13 13 PHE HB3 H 1 3.132 0.005 . . . . . . 13 PHE HB3 . 19057 1 78 . 1 1 13 13 PHE HD1 H 1 7.160 0.002 . . . . . . 13 PHE QD . 19057 1 79 . 1 1 13 13 PHE HD2 H 1 7.160 0.002 . . . . . . 13 PHE QD . 19057 1 80 . 1 1 13 13 PHE HE1 H 1 6.953 0.000 . . . . . . 13 PHE QE . 19057 1 81 . 1 1 13 13 PHE HE2 H 1 6.953 0.000 . . . . . . 13 PHE QE . 19057 1 82 . 1 1 14 14 ALA H H 1 8.668 0.001 . . . . . . 14 ALA H . 19057 1 83 . 1 1 14 14 ALA HA H 1 3.886 0.010 . . . . . . 14 ALA HA . 19057 1 84 . 1 1 14 14 ALA HB1 H 1 1.471 0.002 . . . . . . 14 ALA HB . 19057 1 85 . 1 1 14 14 ALA HB2 H 1 1.471 0.002 . . . . . . 14 ALA HB . 19057 1 86 . 1 1 14 14 ALA HB3 H 1 1.471 0.002 . . . . . . 14 ALA HB . 19057 1 87 . 1 1 15 15 GLY H H 1 8.050 0.004 . . . . . . 15 GLY H . 19057 1 88 . 1 1 15 15 GLY HA2 H 1 3.781 0.003 . . . . . . 15 GLY HA2 . 19057 1 89 . 1 1 16 16 LYS H H 1 7.658 0.003 . . . . . . 16 LYS H . 19057 1 90 . 1 1 16 16 LYS HA H 1 4.047 0.004 . . . . . . 16 LYS HA . 19057 1 91 . 1 1 16 16 LYS HB2 H 1 1.925 0.003 . . . . . . 16 LYS HB2 . 19057 1 92 . 1 1 16 16 LYS HB3 H 1 1.852 0.004 . . . . . . 16 LYS HB3 . 19057 1 93 . 1 1 16 16 LYS HG2 H 1 1.376 0.024 . . . . . . 16 LYS HG2 . 19057 1 94 . 1 1 16 16 LYS HD2 H 1 1.512 0.004 . . . . . . 16 LYS HD2 . 19057 1 95 . 1 1 16 16 LYS HD3 H 1 1.558 0.083 . . . . . . 16 LYS HD3 . 19057 1 96 . 1 1 16 16 LYS HE2 H 1 3.129 0.000 . . . . . . 16 LYS HE2 . 19057 1 97 . 1 1 16 16 LYS HE3 H 1 3.178 0.000 . . . . . . 16 LYS HE3 . 19057 1 98 . 1 1 17 17 THR H H 1 7.739 0.004 . . . . . . 17 THR H . 19057 1 99 . 1 1 17 17 THR HA H 1 3.719 0.004 . . . . . . 17 THR HA . 19057 1 100 . 1 1 17 17 THR HB H 1 1.880 0.003 . . . . . . 17 THR HB . 19057 1 101 . 1 1 17 17 THR HG21 H 1 0.797 0.003 . . . . . . 17 THR HG2 . 19057 1 102 . 1 1 17 17 THR HG22 H 1 0.797 0.003 . . . . . . 17 THR HG2 . 19057 1 103 . 1 1 17 17 THR HG23 H 1 0.797 0.003 . . . . . . 17 THR HG2 . 19057 1 104 . 1 1 18 18 LEU H H 1 8.157 0.004 . . . . . . 18 LEU H . 19057 1 105 . 1 1 18 18 LEU HA H 1 3.990 0.005 . . . . . . 18 LEU HA . 19057 1 106 . 1 1 18 18 LEU HB2 H 1 1.774 0.002 . . . . . . 18 LEU HB2 . 19057 1 107 . 1 1 18 18 LEU HB3 H 1 1.597 0.003 . . . . . . 18 LEU HB3 . 19057 1 108 . 1 1 18 18 LEU HG H 1 1.528 0.054 . . . . . . 18 LEU HG . 19057 1 109 . 1 1 18 18 LEU HD11 H 1 0.881 0.005 . . . . . . 18 LEU QD1 . 19057 1 110 . 1 1 18 18 LEU HD12 H 1 0.881 0.005 . . . . . . 18 LEU QD1 . 19057 1 111 . 1 1 18 18 LEU HD13 H 1 0.881 0.005 . . . . . . 18 LEU QD1 . 19057 1 112 . 1 1 18 18 LEU HD21 H 1 0.798 0.003 . . . . . . 18 LEU QD2 . 19057 1 113 . 1 1 18 18 LEU HD22 H 1 0.798 0.003 . . . . . . 18 LEU QD2 . 19057 1 114 . 1 1 18 18 LEU HD23 H 1 0.798 0.003 . . . . . . 18 LEU QD2 . 19057 1 115 . 1 1 19 19 GLN H H 1 7.649 0.003 . . . . . . 19 GLN H . 19057 1 116 . 1 1 19 19 GLN HA H 1 4.118 0.005 . . . . . . 19 GLN HA . 19057 1 117 . 1 1 19 19 GLN HB2 H 1 2.426 0.004 . . . . . . 19 GLN QB . 19057 1 118 . 1 1 19 19 GLN HB3 H 1 2.426 0.004 . . . . . . 19 GLN QB . 19057 1 119 . 1 1 19 19 GLN HG2 H 1 2.098 0.002 . . . . . . 19 GLN QG . 19057 1 120 . 1 1 19 19 GLN HG3 H 1 2.098 0.002 . . . . . . 19 GLN QG . 19057 1 121 . 1 1 20 20 ASN H H 1 7.729 0.001 . . . . . . 20 ASN H . 19057 1 122 . 1 1 20 20 ASN HA H 1 4.762 0.006 . . . . . . 20 ASN HA . 19057 1 123 . 1 1 20 20 ASN HB2 H 1 2.867 0.004 . . . . . . 20 ASN HB2 . 19057 1 124 . 1 1 20 20 ASN HB3 H 1 2.663 0.002 . . . . . . 20 ASN HB3 . 19057 1 125 . 1 1 21 21 LEU H H 1 7.533 0.003 . . . . . . 21 LEU H . 19057 1 126 . 1 1 21 21 LEU HA H 1 4.378 0.004 . . . . . . 21 LEU HA . 19057 1 127 . 1 1 21 21 LEU HB2 H 1 1.642 0.006 . . . . . . 21 LEU HB2 . 19057 1 128 . 1 1 21 21 LEU HB3 H 1 1.752 0.011 . . . . . . 21 LEU HB3 . 19057 1 129 . 1 1 21 21 LEU HG H 1 1.817 0.009 . . . . . . 21 LEU HG . 19057 1 130 . 1 1 21 21 LEU HD11 H 1 0.883 0.000 . . . . . . 21 LEU QD1 . 19057 1 131 . 1 1 21 21 LEU HD12 H 1 0.883 0.000 . . . . . . 21 LEU QD1 . 19057 1 132 . 1 1 21 21 LEU HD13 H 1 0.883 0.000 . . . . . . 21 LEU QD1 . 19057 1 133 . 1 1 21 21 LEU HD21 H 1 0.800 0.000 . . . . . . 21 LEU QD2 . 19057 1 134 . 1 1 21 21 LEU HD22 H 1 0.800 0.000 . . . . . . 21 LEU QD2 . 19057 1 135 . 1 1 21 21 LEU HD23 H 1 0.800 0.000 . . . . . . 21 LEU QD2 . 19057 1 stop_ save_