################################### # 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 17281 _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' . . . 17281 1 2 '2D 1H-1H NOESY' . . . 17281 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 17281 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 GLY HA2 H 1 4.082 0.000 . 2 . . . . 1 G HA2 . 17281 1 2 . 1 1 1 1 GLY HA3 H 1 3.979 0.000 . 2 . . . . 1 G HA3 . 17281 1 3 . 1 1 2 2 LEU H H 1 9.112 0.000 . 1 . . . . 2 L H . 17281 1 4 . 1 1 2 2 LEU HA H 1 4.137 0.004 . 1 . . . . 2 L HA . 17281 1 5 . 1 1 2 2 LEU HB2 H 1 1.780 0.001 . 2 . . . . 2 L QB . 17281 1 6 . 1 1 2 2 LEU HB3 H 1 1.780 0.001 . 2 . . . . 2 L QB . 17281 1 7 . 1 1 2 2 LEU HD11 H 1 0.993 0.000 . 2 . . . . 2 L QD1 . 17281 1 8 . 1 1 2 2 LEU HD12 H 1 0.993 0.000 . 2 . . . . 2 L QD1 . 17281 1 9 . 1 1 2 2 LEU HD13 H 1 0.993 0.000 . 2 . . . . 2 L QD1 . 17281 1 10 . 1 1 2 2 LEU HD21 H 1 0.934 0.000 . 2 . . . . 2 L QD2 . 17281 1 11 . 1 1 2 2 LEU HD22 H 1 0.934 0.000 . 2 . . . . 2 L QD2 . 17281 1 12 . 1 1 2 2 LEU HD23 H 1 0.934 0.000 . 2 . . . . 2 L QD2 . 17281 1 13 . 1 1 2 2 LEU HG H 1 1.618 0.002 . 1 . . . . 2 L HG . 17281 1 14 . 1 1 3 3 LYS H H 1 8.819 0.002 . 1 . . . . 3 K H . 17281 1 15 . 1 1 3 3 LYS HA H 1 4.045 0.002 . 1 . . . . 3 K HA . 17281 1 16 . 1 1 3 3 LYS HB2 H 1 1.914 0.000 . 2 . . . . 3 K HB2 . 17281 1 17 . 1 1 3 3 LYS HB3 H 1 1.849 0.000 . 2 . . . . 3 K HB3 . 17281 1 18 . 1 1 3 3 LYS HG2 H 1 1.561 0.000 . 2 . . . . 3 K HG2 . 17281 1 19 . 1 1 3 3 LYS HG3 H 1 1.448 0.000 . 2 . . . . 3 K HG3 . 17281 1 20 . 1 1 4 4 GLU H H 1 8.068 0.001 . 1 . . . . 4 E H . 17281 1 21 . 1 1 4 4 GLU HA H 1 4.107 0.002 . 1 . . . . 4 E HA . 17281 1 22 . 1 1 4 4 GLU HB2 H 1 2.281 0.002 . 2 . . . . 4 E HB2 . 17281 1 23 . 1 1 4 4 GLU HB3 H 1 2.104 0.004 . 2 . . . . 4 E HB3 . 17281 1 24 . 1 1 4 4 GLU HG2 H 1 2.628 0.000 . 2 . . . . 4 E HG2 . 17281 1 25 . 1 1 4 4 GLU HG3 H 1 2.368 0.000 . 2 . . . . 4 E HG3 . 17281 1 26 . 1 1 5 5 ILE H H 1 7.890 0.002 . 1 . . . . 5 I H . 17281 1 27 . 1 1 5 5 ILE HA H 1 3.916 0.003 . 1 . . . . 5 I HA . 17281 1 28 . 1 1 5 5 ILE HB H 1 1.949 0.003 . 1 . . . . 5 I HB . 17281 1 29 . 1 1 5 5 ILE HG12 H 1 1.668 0.000 . 2 . . . . 5 I HG12 . 17281 1 30 . 1 1 5 5 ILE HG13 H 1 1.220 0.000 . 2 . . . . 5 I HG13 . 17281 1 31 . 1 1 5 5 ILE HG21 H 1 0.819 0.002 . 1 . . . . 5 I QG2 . 17281 1 32 . 1 1 5 5 ILE HG22 H 1 0.819 0.002 . 1 . . . . 5 I QG2 . 17281 1 33 . 1 1 5 5 ILE HG23 H 1 0.819 0.002 . 1 . . . . 5 I QG2 . 17281 1 34 . 1 1 6 6 PHE H H 1 8.284 0.002 . 1 . . . . 6 F H . 17281 1 35 . 1 1 6 6 PHE HA H 1 4.398 0.002 . 1 . . . . 6 F HA . 17281 1 36 . 1 1 6 6 PHE HB2 H 1 3.183 0.002 . 2 . . . . 6 F QB . 17281 1 37 . 1 1 6 6 PHE HB3 H 1 3.183 0.002 . 2 . . . . 6 F QB . 17281 1 38 . 1 1 6 6 PHE HD1 H 1 7.275 0.000 . 3 . . . . 6 F QD . 17281 1 39 . 1 1 6 6 PHE HD2 H 1 7.275 0.000 . 3 . . . . 6 F QD . 17281 1 40 . 1 1 7 7 LYS H H 1 8.235 0.002 . 1 . . . . 7 K H . 17281 1 41 . 1 1 7 7 LYS HA H 1 4.010 0.002 . 1 . . . . 7 K HA . 17281 1 42 . 1 1 7 7 LYS HB2 H 1 1.977 0.004 . 2 . . . . 7 K QB . 17281 1 43 . 1 1 7 7 LYS HB3 H 1 1.977 0.004 . 2 . . . . 7 K QB . 17281 1 44 . 1 1 8 8 ALA H H 1 8.042 0.001 . 1 . . . . 8 A H . 17281 1 45 . 1 1 8 8 ALA HA H 1 4.306 0.002 . 1 . . . . 8 A HA . 17281 1 46 . 1 1 8 8 ALA HB1 H 1 1.553 0.000 . 1 . . . . 8 A QB . 17281 1 47 . 1 1 8 8 ALA HB2 H 1 1.553 0.000 . 1 . . . . 8 A QB . 17281 1 48 . 1 1 8 8 ALA HB3 H 1 1.553 0.000 . 1 . . . . 8 A QB . 17281 1 49 . 1 1 9 9 GLY H H 1 8.269 0.003 . 1 . . . . 9 G H . 17281 1 50 . 1 1 9 9 GLY HA2 H 1 4.001 0.000 . 2 . . . . 9 G HA2 . 17281 1 51 . 1 1 9 9 GLY HA3 H 1 3.895 0.007 . 2 . . . . 9 G HA3 . 17281 1 52 . 1 1 10 10 LEU H H 1 8.378 0.002 . 1 . . . . 10 L H . 17281 1 53 . 1 1 10 10 LEU HA H 1 4.146 0.001 . 1 . . . . 10 L HA . 17281 1 54 . 1 1 10 10 LEU HB2 H 1 1.726 0.000 . 2 . . . . 10 L QB . 17281 1 55 . 1 1 10 10 LEU HB3 H 1 1.726 0.000 . 2 . . . . 10 L QB . 17281 1 56 . 1 1 10 10 LEU HD11 H 1 0.888 0.000 . 2 . . . . 10 L QD1 . 17281 1 57 . 1 1 10 10 LEU HD12 H 1 0.888 0.000 . 2 . . . . 10 L QD1 . 17281 1 58 . 1 1 10 10 LEU HD13 H 1 0.888 0.000 . 2 . . . . 10 L QD1 . 17281 1 59 . 1 1 10 10 LEU HD21 H 1 0.852 0.000 . 2 . . . . 10 L QD2 . 17281 1 60 . 1 1 10 10 LEU HD22 H 1 0.852 0.000 . 2 . . . . 10 L QD2 . 17281 1 61 . 1 1 10 10 LEU HD23 H 1 0.852 0.000 . 2 . . . . 10 L QD2 . 17281 1 62 . 1 1 10 10 LEU HG H 1 1.627 0.000 . 1 . . . . 10 L HG . 17281 1 63 . 1 1 11 11 GLY H H 1 8.508 0.001 . 1 . . . . 11 G H . 17281 1 64 . 1 1 11 11 GLY HA2 H 1 4.007 0.004 . 2 . . . . 11 G HA2 . 17281 1 65 . 1 1 11 11 GLY HA3 H 1 3.745 0.003 . 2 . . . . 11 G HA3 . 17281 1 66 . 1 1 12 12 SER H H 1 8.083 0.001 . 1 . . . . 12 S H . 17281 1 67 . 1 1 12 12 SER HA H 1 4.296 0.001 . 1 . . . . 12 S HA . 17281 1 68 . 1 1 12 12 SER HB2 H 1 4.029 0.001 . 2 . . . . 12 S HB2 . 17281 1 69 . 1 1 12 12 SER HB3 H 1 3.993 0.003 . 2 . . . . 12 S HB3 . 17281 1 70 . 1 1 13 13 LEU H H 1 7.967 0.001 . 1 . . . . 13 L H . 17281 1 71 . 1 1 13 13 LEU HA H 1 4.233 0.001 . 1 . . . . 13 L HA . 17281 1 72 . 1 1 13 13 LEU HB2 H 1 1.852 0.004 . 2 . . . . 13 L QB . 17281 1 73 . 1 1 13 13 LEU HB3 H 1 1.852 0.004 . 2 . . . . 13 L QB . 17281 1 74 . 1 1 13 13 LEU HD11 H 1 0.942 0.003 . 2 . . . . 13 L QD1 . 17281 1 75 . 1 1 13 13 LEU HD12 H 1 0.942 0.003 . 2 . . . . 13 L QD1 . 17281 1 76 . 1 1 13 13 LEU HD13 H 1 0.942 0.003 . 2 . . . . 13 L QD1 . 17281 1 77 . 1 1 13 13 LEU HD21 H 1 0.888 0.000 . 2 . . . . 13 L QD2 . 17281 1 78 . 1 1 13 13 LEU HD22 H 1 0.888 0.000 . 2 . . . . 13 L QD2 . 17281 1 79 . 1 1 13 13 LEU HD23 H 1 0.888 0.000 . 2 . . . . 13 L QD2 . 17281 1 80 . 1 1 13 13 LEU HG H 1 1.739 0.002 . 1 . . . . 13 L HG . 17281 1 81 . 1 1 14 14 VAL H H 1 8.167 0.001 . 1 . . . . 14 V H . 17281 1 82 . 1 1 14 14 VAL HA H 1 3.690 0.001 . 1 . . . . 14 V HA . 17281 1 83 . 1 1 14 14 VAL HB H 1 2.248 0.001 . 1 . . . . 14 V HB . 17281 1 84 . 1 1 14 14 VAL HG11 H 1 1.070 0.000 . 2 . . . . 14 V QG1 . 17281 1 85 . 1 1 14 14 VAL HG12 H 1 1.070 0.000 . 2 . . . . 14 V QG1 . 17281 1 86 . 1 1 14 14 VAL HG13 H 1 1.070 0.000 . 2 . . . . 14 V QG1 . 17281 1 87 . 1 1 14 14 VAL HG21 H 1 0.986 0.002 . 2 . . . . 14 V QG2 . 17281 1 88 . 1 1 14 14 VAL HG22 H 1 0.986 0.002 . 2 . . . . 14 V QG2 . 17281 1 89 . 1 1 14 14 VAL HG23 H 1 0.986 0.002 . 2 . . . . 14 V QG2 . 17281 1 90 . 1 1 15 15 LYS H H 1 8.097 0.002 . 1 . . . . 15 K H . 17281 1 91 . 1 1 15 15 LYS HA H 1 4.053 0.000 . 1 . . . . 15 K HA . 17281 1 92 . 1 1 15 15 LYS HB2 H 1 1.954 0.002 . 2 . . . . 15 K QB . 17281 1 93 . 1 1 15 15 LYS HB3 H 1 1.954 0.002 . 2 . . . . 15 K QB . 17281 1 94 . 1 1 15 15 LYS HG2 H 1 1.737 0.000 . 2 . . . . 15 K HG2 . 17281 1 95 . 1 1 15 15 LYS HG3 H 1 1.642 0.001 . 2 . . . . 15 K HG3 . 17281 1 96 . 1 1 16 16 GLY H H 1 8.169 0.001 . 1 . . . . 16 G H . 17281 1 97 . 1 1 16 16 GLY HA2 H 1 4.053 0.000 . 2 . . . . 16 G HA2 . 17281 1 98 . 1 1 16 16 GLY HA3 H 1 3.930 0.005 . 2 . . . . 16 G HA3 . 17281 1 99 . 1 1 17 17 ILE H H 1 8.224 0.001 . 1 . . . . 17 I H . 17281 1 100 . 1 1 17 17 ILE HA H 1 3.911 0.002 . 1 . . . . 17 I HA . 17281 1 101 . 1 1 17 17 ILE HB H 1 1.998 0.002 . 1 . . . . 17 I HB . 17281 1 102 . 1 1 17 17 ILE HD11 H 1 0.857 0.000 . 1 . . . . 17 I QD1 . 17281 1 103 . 1 1 17 17 ILE HD12 H 1 0.857 0.000 . 1 . . . . 17 I QD1 . 17281 1 104 . 1 1 17 17 ILE HD13 H 1 0.857 0.000 . 1 . . . . 17 I QD1 . 17281 1 105 . 1 1 17 17 ILE HG12 H 1 1.867 0.001 . 2 . . . . 17 I QG1 . 17281 1 106 . 1 1 17 17 ILE HG13 H 1 1.867 0.001 . 2 . . . . 17 I QG1 . 17281 1 107 . 1 1 17 17 ILE HG21 H 1 0.955 0.001 . 1 . . . . 17 I QG2 . 17281 1 108 . 1 1 17 17 ILE HG22 H 1 0.955 0.001 . 1 . . . . 17 I QG2 . 17281 1 109 . 1 1 17 17 ILE HG23 H 1 0.955 0.001 . 1 . . . . 17 I QG2 . 17281 1 110 . 1 1 18 18 ALA H H 1 8.397 0.001 . 1 . . . . 18 A H . 17281 1 111 . 1 1 18 18 ALA HA H 1 4.101 0.004 . 1 . . . . 18 A HA . 17281 1 112 . 1 1 18 18 ALA HB1 H 1 1.515 0.003 . 1 . . . . 18 A QB . 17281 1 113 . 1 1 18 18 ALA HB2 H 1 1.515 0.003 . 1 . . . . 18 A QB . 17281 1 114 . 1 1 18 18 ALA HB3 H 1 1.515 0.003 . 1 . . . . 18 A QB . 17281 1 115 . 1 1 19 19 ALA H H 1 8.006 0.001 . 1 . . . . 19 A H . 17281 1 116 . 1 1 19 19 ALA HA H 1 4.228 0.001 . 1 . . . . 19 A HA . 17281 1 117 . 1 1 19 19 ALA HB1 H 1 1.496 0.001 . 1 . . . . 19 A QB . 17281 1 118 . 1 1 19 19 ALA HB2 H 1 1.496 0.001 . 1 . . . . 19 A QB . 17281 1 119 . 1 1 19 19 ALA HB3 H 1 1.496 0.001 . 1 . . . . 19 A QB . 17281 1 120 . 1 1 20 20 HIS H H 1 8.057 0.002 . 1 . . . . 20 H H . 17281 1 121 . 1 1 20 20 HIS HA H 1 4.610 0.002 . 1 . . . . 20 H HA . 17281 1 122 . 1 1 20 20 HIS HB2 H 1 3.491 0.001 . 2 . . . . 20 H HB2 . 17281 1 123 . 1 1 20 20 HIS HB3 H 1 3.300 0.002 . 2 . . . . 20 H HB3 . 17281 1 124 . 1 1 20 20 HIS HD1 H 1 7.421 0.000 . 1 . . . . 20 H HD1 . 17281 1 125 . 1 1 21 21 VAL H H 1 8.102 0.003 . 1 . . . . 21 V H . 17281 1 126 . 1 1 21 21 VAL HA H 1 4.050 0.001 . 1 . . . . 21 V HA . 17281 1 127 . 1 1 21 21 VAL HB H 1 2.225 0.007 . 1 . . . . 21 V HB . 17281 1 128 . 1 1 21 21 VAL HG11 H 1 1.076 0.001 . 2 . . . . 21 V QG1 . 17281 1 129 . 1 1 21 21 VAL HG12 H 1 1.076 0.001 . 2 . . . . 21 V QG1 . 17281 1 130 . 1 1 21 21 VAL HG13 H 1 1.076 0.001 . 2 . . . . 21 V QG1 . 17281 1 131 . 1 1 21 21 VAL HG21 H 1 1.021 0.002 . 2 . . . . 21 V QG2 . 17281 1 132 . 1 1 21 21 VAL HG22 H 1 1.021 0.002 . 2 . . . . 21 V QG2 . 17281 1 133 . 1 1 21 21 VAL HG23 H 1 1.021 0.002 . 2 . . . . 21 V QG2 . 17281 1 134 . 1 1 22 22 ALA H H 1 8.208 0.002 . 1 . . . . 22 A H . 17281 1 135 . 1 1 22 22 ALA HA H 1 4.348 0.001 . 1 . . . . 22 A HA . 17281 1 136 . 1 1 22 22 ALA HB1 H 1 1.490 0.003 . 1 . . . . 22 A QB . 17281 1 137 . 1 1 22 22 ALA HB2 H 1 1.490 0.003 . 1 . . . . 22 A QB . 17281 1 138 . 1 1 22 22 ALA HB3 H 1 1.490 0.003 . 1 . . . . 22 A QB . 17281 1 139 . 1 1 23 23 SER H H 1 7.901 0.002 . 1 . . . . 23 S H . 17281 1 140 . 1 1 23 23 SER HA H 1 4.405 0.000 . 1 . . . . 23 S HA . 17281 1 stop_ save_