################################### # 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 25516 _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' . . . 25516 1 2 '2D 1H-1H NOESY' . . . 25516 1 3 '2D DQF-COSY' . . . 25516 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 3.400 0.001 . . . . . X 1 GLY HA2 . 25516 1 2 . 1 1 1 1 GLY HA3 H 1 3.547 0.002 . . . . . X 1 GLY HA3 . 25516 1 3 . 1 1 2 2 HIS H H 1 8.567 0.001 . . . . . X 2 HIS H . 25516 1 4 . 1 1 2 2 HIS HA H 1 4.157 0.002 . . . . . X 2 HIS HA . 25516 1 5 . 1 1 2 2 HIS HB2 H 1 1.740 0.003 . . . . . X 2 HIS HB2 . 25516 1 6 . 1 1 2 2 HIS HB3 H 1 1.938 0.002 . . . . . X 2 HIS HB3 . 25516 1 7 . 1 1 2 2 HIS HD2 H 1 6.719 0.000 . . . . . X 2 HIS HD2 . 25516 1 8 . 1 1 2 2 HIS HE1 H 1 8.188 0.000 . . . . . X 2 HIS HE1 . 25516 1 9 . 1 1 3 3 CYS H H 1 7.901 0.001 . . . . . X 3 CYS H . 25516 1 10 . 1 1 3 3 CYS HA H 1 4.264 0.001 . . . . . X 3 CYS HA . 25516 1 11 . 1 1 3 3 CYS HB2 H 1 3.077 0.003 . . . . . X 3 CYS HB2 . 25516 1 12 . 1 1 3 3 CYS HB3 H 1 2.867 0.001 . . . . . X 3 CYS HB3 . 25516 1 13 . 1 1 4 4 SER H H 1 7.625 0.002 . . . . . X 4 SER H . 25516 1 14 . 1 1 4 4 SER HA H 1 3.996 0.002 . . . . . X 4 SER HA . 25516 1 15 . 1 1 4 4 SER HB2 H 1 3.719 0.001 . . . . . X 4 SER HB2 . 25516 1 16 . 1 1 4 4 SER HB3 H 1 3.664 0.001 . . . . . X 4 SER HB3 . 25516 1 17 . 1 1 4 4 SER CA C 13 59.701 0.000 . . . . . X 4 SER CA . 25516 1 18 . 1 1 4 4 SER CB C 13 62.904 0.000 . . . . . X 4 SER CB . 25516 1 19 . 1 1 5 5 ASP H H 1 7.500 0.001 . . . . . X 5 ASP H . 25516 1 20 . 1 1 5 5 ASP HA H 1 4.786 0.003 . . . . . X 5 ASP HA . 25516 1 21 . 1 1 5 5 ASP HB2 H 1 2.460 0.003 . . . . . X 5 ASP HB2 . 25516 1 22 . 1 1 5 5 ASP HB3 H 1 2.984 0.003 . . . . . X 5 ASP HB3 . 25516 1 23 . 1 1 6 6 PRO HA H 1 4.070 0.002 . . . . . X 6 PRO HA . 25516 1 24 . 1 1 6 6 PRO HB2 H 1 1.738 0.001 . . . . . X 6 PRO HB2 . 25516 1 25 . 1 1 6 6 PRO HB3 H 1 2.114 0.001 . . . . . X 6 PRO HB3 . 25516 1 26 . 1 1 6 6 PRO HG2 H 1 1.803 0.000 . . . . . X 6 PRO HG2 . 25516 1 27 . 1 1 6 6 PRO HG3 H 1 1.856 0.000 . . . . . X 6 PRO HG3 . 25516 1 28 . 1 1 6 6 PRO HD2 H 1 3.662 0.002 . . . . . X 6 PRO HD2 . 25516 1 29 . 1 1 6 6 PRO HD3 H 1 3.951 0.002 . . . . . X 6 PRO HD3 . 25516 1 30 . 1 1 6 6 PRO CA C 13 64.972 0.000 . . . . . X 6 PRO CA . 25516 1 31 . 1 1 7 7 ARG H H 1 7.791 0.001 . . . . . X 7 ARG H . 25516 1 32 . 1 1 7 7 ARG HA H 1 3.914 0.002 . . . . . X 7 ARG HA . 25516 1 33 . 1 1 7 7 ARG HB2 H 1 1.645 0.002 . . . . . X 7 ARG HB2 . 25516 1 34 . 1 1 7 7 ARG HB3 H 1 1.766 0.003 . . . . . X 7 ARG HB3 . 25516 1 35 . 1 1 7 7 ARG HG2 H 1 1.389 0.004 . . . . . X 7 ARG HG2 . 25516 1 36 . 1 1 7 7 ARG HG3 H 1 1.448 0.002 . . . . . X 7 ARG HG3 . 25516 1 37 . 1 1 7 7 ARG HD3 H 1 2.970 0.001 . . . . . X 7 ARG HD3 . 25516 1 38 . 1 1 7 7 ARG HE H 1 7.294 0.001 . . . . . X 7 ARG HE . 25516 1 39 . 1 1 8 8 PHE H H 1 7.691 0.001 . . . . . X 8 PHE H . 25516 1 40 . 1 1 8 8 PHE HA H 1 4.014 0.002 . . . . . X 8 PHE HA . 25516 1 41 . 1 1 8 8 PHE HB2 H 1 2.840 0.002 . . . . . X 8 PHE HB2 . 25516 1 42 . 1 1 8 8 PHE HB3 H 1 3.187 0.002 . . . . . X 8 PHE HB3 . 25516 1 43 . 1 1 8 8 PHE HD1 H 1 6.761 0.002 . . . . . X 8 PHE HD1 . 25516 1 44 . 1 1 8 8 PHE HD2 H 1 6.761 0.002 . . . . . X 8 PHE HD2 . 25516 1 45 . 1 1 8 8 PHE HE1 H 1 6.686 0.002 . . . . . X 8 PHE HE1 . 25516 1 46 . 1 1 8 8 PHE HE2 H 1 6.686 0.002 . . . . . X 8 PHE HE2 . 25516 1 47 . 1 1 8 8 PHE HZ H 1 6.579 0.001 . . . . . X 8 PHE HZ . 25516 1 48 . 1 1 8 8 PHE CB C 13 39.153 0.000 . . . . . X 8 PHE CB . 25516 1 49 . 1 1 9 9 ASN H H 1 8.578 0.001 . . . . . X 9 ASN H . 25516 1 50 . 1 1 9 9 ASN HA H 1 4.153 0.006 . . . . . X 9 ASN HA . 25516 1 51 . 1 1 9 9 ASN HB3 H 1 2.558 0.003 . . . . . X 9 ASN HB3 . 25516 1 52 . 1 1 9 9 ASN HD21 H 1 7.529 0.001 . . . . . X 9 ASN HD21 . 25516 1 53 . 1 1 9 9 ASN HD22 H 1 6.719 0.000 . . . . . X 9 ASN HD22 . 25516 1 54 . 1 1 10 10 TYR H H 1 7.664 0.001 . . . . . X 10 TYR H . 25516 1 55 . 1 1 10 10 TYR HA H 1 3.752 0.001 . . . . . X 10 TYR HA . 25516 1 56 . 1 1 10 10 TYR HB2 H 1 2.778 0.002 . . . . . X 10 TYR HB2 . 25516 1 57 . 1 1 10 10 TYR HB3 H 1 2.889 0.002 . . . . . X 10 TYR HB3 . 25516 1 58 . 1 1 10 10 TYR HD1 H 1 6.882 0.001 . . . . . X 10 TYR HD1 . 25516 1 59 . 1 1 10 10 TYR HD2 H 1 6.882 0.001 . . . . . X 10 TYR HD2 . 25516 1 60 . 1 1 10 10 TYR HE1 H 1 6.516 0.001 . . . . . X 10 TYR HE1 . 25516 1 61 . 1 1 10 10 TYR HE2 H 1 6.516 0.001 . . . . . X 10 TYR HE2 . 25516 1 62 . 1 1 10 10 TYR HH H 1 6.820 0.000 . . . . . X 10 TYR HH . 25516 1 63 . 1 1 11 11 ASP H H 1 7.710 0.001 . . . . . X 11 ASP H . 25516 1 64 . 1 1 11 11 ASP HA H 1 3.988 0.001 . . . . . X 11 ASP HA . 25516 1 65 . 1 1 11 11 ASP HB2 H 1 1.862 0.002 . . . . . X 11 ASP HB2 . 25516 1 66 . 1 1 11 11 ASP HB3 H 1 2.232 0.000 . . . . . X 11 ASP HB3 . 25516 1 67 . 1 1 12 12 HIS H H 1 7.287 0.001 . . . . . X 12 HIS H . 25516 1 68 . 1 1 12 12 HIS HA H 1 4.994 0.003 . . . . . X 12 HIS HA . 25516 1 69 . 1 1 12 12 HIS HB2 H 1 2.253 0.005 . . . . . X 12 HIS HB2 . 25516 1 70 . 1 1 12 12 HIS HB3 H 1 2.601 0.002 . . . . . X 12 HIS HB3 . 25516 1 71 . 1 1 12 12 HIS HD2 H 1 6.073 0.000 . . . . . X 12 HIS HD2 . 25516 1 72 . 1 1 12 12 HIS HE1 H 1 8.112 0.001 . . . . . X 12 HIS HE1 . 25516 1 73 . 1 1 12 12 HIS CB C 13 27.882 0.000 . . . . . X 12 HIS CB . 25516 1 74 . 1 1 13 13 PRO HA H 1 4.187 0.003 . . . . . X 13 PRO HA . 25516 1 75 . 1 1 13 13 PRO HB3 H 1 1.995 0.000 . . . . . X 13 PRO HB3 . 25516 1 76 . 1 1 13 13 PRO HG3 H 1 1.683 0.002 . . . . . X 13 PRO HG3 . 25516 1 77 . 1 1 13 13 PRO HD2 H 1 3.057 0.002 . . . . . X 13 PRO HD2 . 25516 1 78 . 1 1 13 13 PRO HD3 H 1 3.229 0.004 . . . . . X 13 PRO HD3 . 25516 1 79 . 1 1 13 13 PRO CD C 13 50.000 0.000 . . . . . X 13 PRO CD . 25516 1 80 . 1 1 14 14 GLU H H 1 9.338 0.002 . . . . . X 14 GLU H . 25516 1 81 . 1 1 14 14 GLU HA H 1 3.983 0.000 . . . . . X 14 GLU HA . 25516 1 82 . 1 1 14 14 GLU HB2 H 1 1.684 0.000 . . . . . X 14 GLU HB2 . 25516 1 83 . 1 1 14 14 GLU HB3 H 1 1.810 0.002 . . . . . X 14 GLU HB3 . 25516 1 84 . 1 1 14 14 GLU HG2 H 1 2.009 0.003 . . . . . X 14 GLU HG2 . 25516 1 85 . 1 1 14 14 GLU HG3 H 1 2.252 0.005 . . . . . X 14 GLU HG3 . 25516 1 86 . 1 1 14 14 GLU CA C 13 58.408 0.000 . . . . . X 14 GLU CA . 25516 1 87 . 1 1 14 14 GLU CB C 13 27.347 0.000 . . . . . X 14 GLU CB . 25516 1 88 . 1 1 14 14 GLU CG C 13 35.420 0.004 . . . . . X 14 GLU CG . 25516 1 89 . 1 1 15 15 ILE H H 1 7.160 0.001 . . . . . X 15 ILE H . 25516 1 90 . 1 1 15 15 ILE HA H 1 3.983 0.000 . . . . . X 15 ILE HA . 25516 1 91 . 1 1 15 15 ILE HB H 1 1.705 0.003 . . . . . X 15 ILE HB . 25516 1 92 . 1 1 15 15 ILE HG12 H 1 0.932 0.004 . . . . . X 15 ILE HG12 . 25516 1 93 . 1 1 15 15 ILE HG13 H 1 1.397 0.002 . . . . . X 15 ILE HG13 . 25516 1 94 . 1 1 15 15 ILE HG21 H 1 0.736 0.001 . . . . . X 15 ILE HG21 . 25516 1 95 . 1 1 15 15 ILE HG22 H 1 0.736 0.001 . . . . . X 15 ILE HG22 . 25516 1 96 . 1 1 15 15 ILE HG23 H 1 0.736 0.001 . . . . . X 15 ILE HG23 . 25516 1 97 . 1 1 15 15 ILE HD11 H 1 0.595 0.003 . . . . . X 15 ILE HD11 . 25516 1 98 . 1 1 15 15 ILE HD12 H 1 0.595 0.003 . . . . . X 15 ILE HD12 . 25516 1 99 . 1 1 15 15 ILE HD13 H 1 0.595 0.003 . . . . . X 15 ILE HD13 . 25516 1 100 . 1 1 15 15 ILE CG1 C 13 27.649 0.000 . . . . . X 15 ILE CG1 . 25516 1 101 . 1 1 15 15 ILE CD1 C 13 12.678 0.000 . . . . . X 15 ILE CD1 . 25516 1 102 . 1 1 16 16 CYS H H 1 8.042 0.002 . . . . . X 16 CYS H . 25516 1 103 . 1 1 16 16 CYS HA H 1 4.727 0.004 . . . . . X 16 CYS HA . 25516 1 104 . 1 1 16 16 CYS HB2 H 1 2.547 0.003 . . . . . X 16 CYS HB2 . 25516 1 105 . 1 1 16 16 CYS HB3 H 1 3.249 0.002 . . . . . X 16 CYS HB3 . 25516 1 106 . 1 1 17 17 GLY H H 1 8.191 0.001 . . . . . X 17 GLY H . 25516 1 107 . 1 1 17 17 GLY HA2 H 1 3.801 0.000 . . . . . X 17 GLY HA2 . 25516 1 108 . 1 1 17 17 GLY HA3 H 1 4.025 0.000 . . . . . X 17 GLY HA3 . 25516 1 109 . 1 1 17 17 GLY CA C 13 46.446 0.000 . . . . . X 17 GLY CA . 25516 1 110 . 1 1 18 18 GLY H H 1 8.150 0.001 . . . . . X 18 GLY H . 25516 1 111 . 1 1 18 18 GLY HA2 H 1 3.694 0.000 . . . . . X 18 GLY HA2 . 25516 1 112 . 1 1 18 18 GLY HA3 H 1 3.848 0.000 . . . . . X 18 GLY HA3 . 25516 1 113 . 1 1 19 19 ALA H H 1 7.782 0.001 . . . . . X 19 ALA H . 25516 1 114 . 1 1 19 19 ALA HA H 1 4.080 0.000 . . . . . X 19 ALA HA . 25516 1 115 . 1 1 19 19 ALA HB1 H 1 1.189 0.000 . . . . . X 19 ALA HB1 . 25516 1 116 . 1 1 19 19 ALA HB2 H 1 1.189 0.000 . . . . . X 19 ALA HB2 . 25516 1 117 . 1 1 19 19 ALA HB3 H 1 1.189 0.000 . . . . . X 19 ALA HB3 . 25516 1 118 . 1 1 19 19 ALA CB C 13 19.393 0.000 . . . . . X 19 ALA CB . 25516 1 119 . 1 1 20 20 ALA H H 1 8.238 0.001 . . . . . X 20 ALA H . 25516 1 120 . 1 1 20 20 ALA HA H 1 3.994 0.001 . . . . . X 20 ALA HA . 25516 1 121 . 1 1 20 20 ALA HB1 H 1 1.101 0.001 . . . . . X 20 ALA HB1 . 25516 1 122 . 1 1 20 20 ALA HB2 H 1 1.101 0.001 . . . . . X 20 ALA HB2 . 25516 1 123 . 1 1 20 20 ALA HB3 H 1 1.101 0.001 . . . . . X 20 ALA HB3 . 25516 1 124 . 1 1 21 21 GLY H H 1 8.180 0.001 . . . . . X 21 GLY H . 25516 1 125 . 1 1 21 21 GLY HA2 H 1 3.488 0.008 . . . . . X 21 GLY HA2 . 25516 1 126 . 1 1 21 21 GLY HA3 H 1 3.642 0.000 . . . . . X 21 GLY HA3 . 25516 1 127 . 1 1 22 22 GLY H H 1 7.875 0.001 . . . . . X 22 GLY H . 25516 1 128 . 1 1 22 22 GLY HA2 H 1 3.497 0.000 . . . . . X 22 GLY HA2 . 25516 1 129 . 1 1 22 22 GLY HA3 H 1 3.662 0.000 . . . . . X 22 GLY HA3 . 25516 1 stop_ save_