################################### # 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 25631 _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 0.003 _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 COSY' . . . 25631 1 2 '2D 1H-1H NOESY' . . . 25631 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 PHE H H 1 8.253 0.003 . 1 . . . A 2 PHE H . 25631 1 2 . 1 1 2 2 PHE HA H 1 4.459 0.003 . 1 . . . A 2 PHE HA . 25631 1 3 . 1 1 2 2 PHE HB2 H 1 2.936 0.003 . 2 . . . A 2 PHE HB2 . 25631 1 4 . 1 1 2 2 PHE HB3 H 1 3.117 0.003 . 2 . . . A 2 PHE HB3 . 25631 1 5 . 1 1 3 3 GLU H H 1 8.385 0.003 . 1 . . . A 3 GLU H . 25631 1 6 . 1 1 3 3 GLU HA H 1 4.195 0.003 . 1 . . . A 3 GLU HA . 25631 1 7 . 1 1 3 3 GLU HB2 H 1 1.941 0.003 . 2 . . . A 3 GLU HB2 . 25631 1 8 . 1 1 3 3 GLU HB3 H 1 2.077 0.003 . 2 . . . A 3 GLU HB3 . 25631 1 9 . 1 1 3 3 GLU HG2 H 1 2.357 0.003 . 2 . . . A 3 GLU HG2 . 25631 1 10 . 1 1 3 3 GLU HG3 H 1 2.357 0.003 . 2 . . . A 3 GLU HG3 . 25631 1 11 . 1 1 4 4 ASP H H 1 8.149 0.003 . 1 . . . A 4 ASP H . 25631 1 12 . 1 1 4 4 ASP HA H 1 4.705 0.003 . 1 . . . A 4 ASP HA . 25631 1 13 . 1 1 4 4 ASP HB2 H 1 2.804 0.003 . 2 . . . A 4 ASP HB2 . 25631 1 14 . 1 1 4 4 ASP HB3 H 1 2.876 0.003 . 2 . . . A 4 ASP HB3 . 25631 1 15 . 1 1 5 5 LEU H H 1 8.003 0.003 . 1 . . . A 5 LEU H . 25631 1 16 . 1 1 5 5 LEU HA H 1 4.510 0.003 . 1 . . . A 5 LEU HA . 25631 1 17 . 1 1 5 5 LEU HB2 H 1 1.644 0.003 . 2 . . . A 5 LEU HB2 . 25631 1 18 . 1 1 5 5 LEU HB3 H 1 1.826 0.003 . 2 . . . A 5 LEU HB3 . 25631 1 19 . 1 1 5 5 LEU HG H 1 1.784 0.003 . 1 . . . A 5 LEU HG . 25631 1 20 . 1 1 5 5 LEU HD11 H 1 0.984 0.003 . 2 . . . A 5 LEU HD11 . 25631 1 21 . 1 1 5 5 LEU HD12 H 1 0.984 0.003 . 2 . . . A 5 LEU HD12 . 25631 1 22 . 1 1 5 5 LEU HD13 H 1 0.984 0.003 . 2 . . . A 5 LEU HD13 . 25631 1 23 . 1 1 5 5 LEU HD21 H 1 0.940 0.003 . 2 . . . A 5 LEU HD21 . 25631 1 24 . 1 1 5 5 LEU HD22 H 1 0.940 0.003 . 2 . . . A 5 LEU HD22 . 25631 1 25 . 1 1 5 5 LEU HD23 H 1 0.940 0.003 . 2 . . . A 5 LEU HD23 . 25631 1 26 . 1 1 6 6 PRO HA H 1 4.326 0.003 . 1 . . . A 6 PRO HA . 25631 1 27 . 1 1 6 6 PRO HB2 H 1 2.226 0.003 . 2 . . . A 6 PRO HB2 . 25631 1 28 . 1 1 6 6 PRO HB3 H 1 1.854 0.003 . 2 . . . A 6 PRO HB3 . 25631 1 29 . 1 1 6 6 PRO HG2 H 1 1.980 0.003 . 2 . . . A 6 PRO HG2 . 25631 1 30 . 1 1 6 6 PRO HG3 H 1 2.105 0.003 . 2 . . . A 6 PRO HG3 . 25631 1 31 . 1 1 6 6 PRO HD2 H 1 3.722 0.003 . 2 . . . A 6 PRO HD2 . 25631 1 32 . 1 1 6 6 PRO HD3 H 1 3.776 0.003 . 2 . . . A 6 PRO HD3 . 25631 1 33 . 1 1 7 7 ASN H H 1 8.013 0.003 . 1 . . . A 7 ASN H . 25631 1 34 . 1 1 7 7 ASN HA H 1 4.578 0.003 . 1 . . . A 7 ASN HA . 25631 1 35 . 1 1 7 7 ASN HB2 H 1 2.765 0.003 . 2 . . . A 7 ASN HB2 . 25631 1 36 . 1 1 7 7 ASN HB3 H 1 2.765 0.003 . 2 . . . A 7 ASN HB3 . 25631 1 37 . 1 1 7 7 ASN HD21 H 1 6.996 0.003 . 2 . . . A 7 ASN HD21 . 25631 1 38 . 1 1 7 7 ASN HD22 H 1 7.671 0.003 . 2 . . . A 7 ASN HD22 . 25631 1 39 . 1 1 8 8 PHE H H 1 8.330 0.003 . 1 . . . A 8 PHE H . 25631 1 40 . 1 1 8 8 PHE HA H 1 4.296 0.003 . 1 . . . A 8 PHE HA . 25631 1 41 . 1 1 8 8 PHE HB2 H 1 3.206 0.003 . 2 . . . A 8 PHE HB2 . 25631 1 42 . 1 1 8 8 PHE HB3 H 1 3.206 0.003 . 2 . . . A 8 PHE HB3 . 25631 1 43 . 1 1 9 9 GLY H H 1 8.614 0.003 . 1 . . . A 9 GLY H . 25631 1 44 . 1 1 9 9 GLY HA2 H 1 3.840 0.003 . 2 . . . A 9 GLY HA2 . 25631 1 45 . 1 1 9 9 GLY HA3 H 1 3.840 0.003 . 2 . . . A 9 GLY HA3 . 25631 1 46 . 1 1 10 10 HIS H H 1 8.085 0.003 . 1 . . . A 10 HIS H . 25631 1 47 . 1 1 10 10 HIS HA H 1 4.440 0.003 . 1 . . . A 10 HIS HA . 25631 1 48 . 1 1 10 10 HIS HB2 H 1 3.360 0.003 . 2 . . . A 10 HIS HB2 . 25631 1 49 . 1 1 10 10 HIS HB3 H 1 3.421 0.003 . 2 . . . A 10 HIS HB3 . 25631 1 50 . 1 1 10 10 HIS HD2 H 1 7.443 0.003 . 1 . . . A 10 HIS HD2 . 25631 1 51 . 1 1 10 10 HIS HE1 H 1 8.780 0.003 . 1 . . . A 10 HIS HE1 . 25631 1 52 . 1 1 11 11 ILE H H 1 7.952 0.003 . 1 . . . A 11 ILE H . 25631 1 53 . 1 1 11 11 ILE HA H 1 3.697 0.003 . 1 . . . A 11 ILE HA . 25631 1 54 . 1 1 11 11 ILE HB H 1 2.020 0.003 . 1 . . . A 11 ILE HB . 25631 1 55 . 1 1 11 11 ILE HG12 H 1 1.178 0.003 . 2 . . . A 11 ILE HG12 . 25631 1 56 . 1 1 11 11 ILE HG13 H 1 1.770 0.003 . 2 . . . A 11 ILE HG13 . 25631 1 57 . 1 1 11 11 ILE HG21 H 1 0.910 0.003 . 1 . . . A 11 ILE HG21 . 25631 1 58 . 1 1 11 11 ILE HG22 H 1 0.910 0.003 . 1 . . . A 11 ILE HG22 . 25631 1 59 . 1 1 11 11 ILE HG23 H 1 0.910 0.003 . 1 . . . A 11 ILE HG23 . 25631 1 60 . 1 1 11 11 ILE HD11 H 1 0.883 0.003 . 1 . . . A 11 ILE HD11 . 25631 1 61 . 1 1 11 11 ILE HD12 H 1 0.883 0.003 . 1 . . . A 11 ILE HD12 . 25631 1 62 . 1 1 11 11 ILE HD13 H 1 0.883 0.003 . 1 . . . A 11 ILE HD13 . 25631 1 63 . 1 1 12 12 GLN H H 1 8.321 0.003 . 1 . . . A 12 GLN H . 25631 1 64 . 1 1 12 12 GLN HA H 1 4.135 0.003 . 1 . . . A 12 GLN HA . 25631 1 65 . 1 1 12 12 GLN HB2 H 1 1.993 0.003 . 2 . . . A 12 GLN HB2 . 25631 1 66 . 1 1 12 12 GLN HB3 H 1 1.993 0.003 . 2 . . . A 12 GLN HB3 . 25631 1 67 . 1 1 12 12 GLN HG2 H 1 2.233 0.003 . 2 . . . A 12 GLN HG2 . 25631 1 68 . 1 1 12 12 GLN HG3 H 1 2.233 0.003 . 2 . . . A 12 GLN HG3 . 25631 1 69 . 1 1 12 12 GLN HE21 H 1 6.784 0.003 . 2 . . . A 12 GLN HE21 . 25631 1 70 . 1 1 12 12 GLN HE22 H 1 7.258 0.003 . 2 . . . A 12 GLN HE22 . 25631 1 71 . 1 1 13 13 VAL H H 1 8.013 0.003 . 1 . . . A 13 VAL H . 25631 1 72 . 1 1 13 13 VAL HA H 1 3.722 0.003 . 1 . . . A 13 VAL HA . 25631 1 73 . 1 1 13 13 VAL HB H 1 2.207 0.003 . 1 . . . A 13 VAL HB . 25631 1 74 . 1 1 13 13 VAL HG11 H 1 1.104 0.003 . 2 . . . A 13 VAL HG11 . 25631 1 75 . 1 1 13 13 VAL HG12 H 1 1.104 0.003 . 2 . . . A 13 VAL HG12 . 25631 1 76 . 1 1 13 13 VAL HG13 H 1 1.104 0.003 . 2 . . . A 13 VAL HG13 . 25631 1 77 . 1 1 13 13 VAL HG21 H 1 1.013 0.003 . 2 . . . A 13 VAL HG21 . 25631 1 78 . 1 1 13 13 VAL HG22 H 1 1.013 0.003 . 2 . . . A 13 VAL HG22 . 25631 1 79 . 1 1 13 13 VAL HG23 H 1 1.013 0.003 . 2 . . . A 13 VAL HG23 . 25631 1 80 . 1 1 14 14 LYS H H 1 7.795 0.003 . 1 . . . A 14 LYS H . 25631 1 81 . 1 1 14 14 LYS HA H 1 4.108 0.003 . 1 . . . A 14 LYS HA . 25631 1 82 . 1 1 14 14 LYS HB2 H 1 1.970 0.003 . 2 . . . A 14 LYS HB2 . 25631 1 83 . 1 1 14 14 LYS HB3 H 1 1.970 0.003 . 2 . . . A 14 LYS HB3 . 25631 1 84 . 1 1 14 14 LYS HG2 H 1 1.440 0.003 . 2 . . . A 14 LYS HG2 . 25631 1 85 . 1 1 14 14 LYS HG3 H 1 1.440 0.003 . 2 . . . A 14 LYS HG3 . 25631 1 86 . 1 1 14 14 LYS HD2 H 1 1.668 0.003 . 2 . . . A 14 LYS HD2 . 25631 1 87 . 1 1 14 14 LYS HD3 H 1 1.668 0.003 . 2 . . . A 14 LYS HD3 . 25631 1 88 . 1 1 14 14 LYS HE2 H 1 2.905 0.003 . 2 . . . A 14 LYS HE2 . 25631 1 89 . 1 1 14 14 LYS HE3 H 1 2.905 0.003 . 2 . . . A 14 LYS HE3 . 25631 1 90 . 1 1 15 15 VAL H H 1 8.431 0.003 . 1 . . . A 15 VAL H . 25631 1 91 . 1 1 15 15 VAL HA H 1 3.652 0.003 . 1 . . . A 15 VAL HA . 25631 1 92 . 1 1 15 15 VAL HB H 1 2.201 0.003 . 1 . . . A 15 VAL HB . 25631 1 93 . 1 1 15 15 VAL HG11 H 1 1.045 0.003 . 2 . . . A 15 VAL HG11 . 25631 1 94 . 1 1 15 15 VAL HG12 H 1 1.045 0.003 . 2 . . . A 15 VAL HG12 . 25631 1 95 . 1 1 15 15 VAL HG13 H 1 1.045 0.003 . 2 . . . A 15 VAL HG13 . 25631 1 96 . 1 1 15 15 VAL HG21 H 1 0.930 0.003 . 2 . . . A 15 VAL HG21 . 25631 1 97 . 1 1 15 15 VAL HG22 H 1 0.930 0.003 . 2 . . . A 15 VAL HG22 . 25631 1 98 . 1 1 15 15 VAL HG23 H 1 0.930 0.003 . 2 . . . A 15 VAL HG23 . 25631 1 99 . 1 1 16 16 PHE H H 1 8.535 0.003 . 1 . . . A 16 PHE H . 25631 1 100 . 1 1 16 16 PHE HA H 1 4.267 0.003 . 1 . . . A 16 PHE HA . 25631 1 101 . 1 1 16 16 PHE HB2 H 1 3.223 0.003 . 2 . . . A 16 PHE HB2 . 25631 1 102 . 1 1 16 16 PHE HB3 H 1 3.223 0.003 . 2 . . . A 16 PHE HB3 . 25631 1 103 . 1 1 16 16 PHE HD1 H 1 7.259 0.003 . 3 . . . A 16 PHE HD1 . 25631 1 104 . 1 1 16 16 PHE HD2 H 1 7.259 0.003 . 3 . . . A 16 PHE HD2 . 25631 1 105 . 1 1 17 17 ASN H H 1 8.746 0.003 . 1 . . . A 17 ASN H . 25631 1 106 . 1 1 17 17 ASN HA H 1 4.449 0.003 . 1 . . . A 17 ASN HA . 25631 1 107 . 1 1 17 17 ASN HB2 H 1 2.781 0.003 . 2 . . . A 17 ASN HB2 . 25631 1 108 . 1 1 17 17 ASN HB3 H 1 2.971 0.003 . 2 . . . A 17 ASN HB3 . 25631 1 109 . 1 1 17 17 ASN HD21 H 1 7.020 0.003 . 2 . . . A 17 ASN HD21 . 25631 1 110 . 1 1 17 17 ASN HD22 H 1 7.679 0.003 . 2 . . . A 17 ASN HD22 . 25631 1 111 . 1 1 18 18 HIS H H 1 8.637 0.003 . 1 . . . A 18 HIS H . 25631 1 112 . 1 1 18 18 HIS HA H 1 4.480 0.003 . 1 . . . A 18 HIS HA . 25631 1 113 . 1 1 18 18 HIS HB2 H 1 3.389 0.003 . 2 . . . A 18 HIS HB2 . 25631 1 114 . 1 1 18 18 HIS HB3 H 1 3.450 0.003 . 2 . . . A 18 HIS HB3 . 25631 1 115 . 1 1 18 18 HIS HD2 H 1 7.465 0.003 . 1 . . . A 18 HIS HD2 . 25631 1 116 . 1 1 18 18 HIS HE1 H 1 8.786 0.003 . 1 . . . A 18 HIS HE1 . 25631 1 117 . 1 1 19 19 GLY H H 1 8.694 0.003 . 1 . . . A 19 GLY H . 25631 1 118 . 1 1 19 19 GLY HA2 H 1 3.707 0.003 . 2 . . . A 19 GLY HA2 . 25631 1 119 . 1 1 19 19 GLY HA3 H 1 3.918 0.003 . 2 . . . A 19 GLY HA3 . 25631 1 120 . 1 1 20 20 GLU H H 1 8.327 0.003 . 1 . . . A 20 GLU H . 25631 1 121 . 1 1 20 20 GLU HA H 1 3.930 0.003 . 1 . . . A 20 GLU HA . 25631 1 122 . 1 1 20 20 GLU HB2 H 1 2.187 0.003 . 2 . . . A 20 GLU HB2 . 25631 1 123 . 1 1 20 20 GLU HB3 H 1 2.187 0.003 . 2 . . . A 20 GLU HB3 . 25631 1 124 . 1 1 20 20 GLU HG2 H 1 2.277 0.003 . 2 . . . A 20 GLU HG2 . 25631 1 125 . 1 1 20 20 GLU HG3 H 1 2.277 0.003 . 2 . . . A 20 GLU HG3 . 25631 1 126 . 1 1 21 21 HIS H H 1 8.009 0.003 . 1 . . . A 21 HIS H . 25631 1 127 . 1 1 21 21 HIS HA H 1 4.449 0.003 . 1 . . . A 21 HIS HA . 25631 1 128 . 1 1 21 21 HIS HB2 H 1 3.320 0.003 . 2 . . . A 21 HIS HB2 . 25631 1 129 . 1 1 21 21 HIS HB3 H 1 3.320 0.003 . 2 . . . A 21 HIS HB3 . 25631 1 130 . 1 1 21 21 HIS HD2 H 1 7.417 0.003 . 1 . . . A 21 HIS HD2 . 25631 1 131 . 1 1 21 21 HIS HE1 H 1 8.761 0.003 . 1 . . . A 21 HIS HE1 . 25631 1 132 . 1 1 22 22 ILE H H 1 7.817 0.003 . 1 . . . A 22 ILE H . 25631 1 133 . 1 1 22 22 ILE HA H 1 4.000 0.003 . 1 . . . A 22 ILE HA . 25631 1 134 . 1 1 22 22 ILE HB H 1 1.850 0.003 . 1 . . . A 22 ILE HB . 25631 1 135 . 1 1 22 22 ILE HG12 H 1 1.179 0.003 . 2 . . . A 22 ILE HG12 . 25631 1 136 . 1 1 22 22 ILE HG13 H 1 1.366 0.003 . 2 . . . A 22 ILE HG13 . 25631 1 137 . 1 1 22 22 ILE HG21 H 1 0.750 0.003 . 1 . . . A 22 ILE HG21 . 25631 1 138 . 1 1 22 22 ILE HG22 H 1 0.750 0.003 . 1 . . . A 22 ILE HG22 . 25631 1 139 . 1 1 22 22 ILE HG23 H 1 0.750 0.003 . 1 . . . A 22 ILE HG23 . 25631 1 140 . 1 1 22 22 ILE HD11 H 1 0.755 0.003 . 1 . . . A 22 ILE HD11 . 25631 1 141 . 1 1 22 22 ILE HD12 H 1 0.755 0.003 . 1 . . . A 22 ILE HD12 . 25631 1 142 . 1 1 22 22 ILE HD13 H 1 0.755 0.003 . 1 . . . A 22 ILE HD13 . 25631 1 143 . 1 1 23 23 HIS H H 1 7.997 0.003 . 1 . . . A 23 HIS H . 25631 1 144 . 1 1 23 23 HIS HA H 1 4.562 0.003 . 1 . . . A 23 HIS HA . 25631 1 145 . 1 1 23 23 HIS HB2 H 1 3.109 0.003 . 2 . . . A 23 HIS HB2 . 25631 1 146 . 1 1 23 23 HIS HB3 H 1 3.241 0.003 . 2 . . . A 23 HIS HB3 . 25631 1 147 . 1 1 23 23 HIS HD2 H 1 7.351 0.003 . 1 . . . A 23 HIS HD2 . 25631 1 148 . 1 1 23 23 HIS HE1 H 1 8.738 0.003 . 1 . . . A 23 HIS HE1 . 25631 1 149 . 1 1 24 24 HIS H H 1 8.026 0.003 . 1 . . . A 24 HIS H . 25631 1 150 . 1 1 24 24 HIS HA H 1 4.619 0.003 . 1 . . . A 24 HIS HA . 25631 1 151 . 1 1 24 24 HIS HB2 H 1 3.138 0.003 . 2 . . . A 24 HIS HB2 . 25631 1 152 . 1 1 24 24 HIS HB3 H 1 3.352 0.003 . 2 . . . A 24 HIS HB3 . 25631 1 153 . 1 1 24 24 HIS HD2 H 1 7.407 0.003 . 1 . . . A 24 HIS HD2 . 25631 1 154 . 1 1 24 24 HIS HE1 H 1 8.760 0.003 . 1 . . . A 24 HIS HE1 . 25631 1 stop_ save_