################################### # 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 11068 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.02 _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 DQF-COSY' 1 $sample_1 isotropic 11068 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11068 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 11068 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 2 2 ASN H H 1 8.932 0.02 . 1 . . . . . 2 ASN H . 11068 1 2 . 1 1 2 2 ASN HA H 1 4.737 0.02 . 1 . . . . . 2 ASN HA . 11068 1 3 . 1 1 2 2 ASN HB2 H 1 2.693 0.02 . 1 . . . . . 2 ASN HB2 . 11068 1 4 . 1 1 2 2 ASN HB3 H 1 2.769 0.02 . 1 . . . . . 2 ASN HB3 . 11068 1 5 . 1 1 2 2 ASN HD21 H 1 7.004 0.02 . 1 . . . . . 2 ASN HD21 . 11068 1 6 . 1 1 2 2 ASN HD22 H 1 7.669 0.02 . 1 . . . . . 2 ASN HD22 . 11068 1 7 . 1 1 3 3 PHE H H 1 8.642 0.02 . 1 . . . . . 3 PHE H . 11068 1 8 . 1 1 3 3 PHE HA H 1 4.706 0.02 . 1 . . . . . 3 PHE HA . 11068 1 9 . 1 1 3 3 PHE HB2 H 1 3.19 0.02 . 1 . . . . . 3 PHE HB2 . 11068 1 10 . 1 1 3 3 PHE HB3 H 1 3.031 0.02 . 1 . . . . . 3 PHE HB3 . 11068 1 11 . 1 1 3 3 PHE HD1 H 1 7.271 0.02 . 3 . . . . . 3 PHE HD1 . 11068 1 12 . 1 1 3 3 PHE HD2 H 1 7.271 0.02 . 3 . . . . . 3 PHE HD2 . 11068 1 13 . 1 1 3 3 PHE HE1 H 1 7.33 0.02 . 3 . . . . . 3 PHE HE1 . 11068 1 14 . 1 1 3 3 PHE HE2 H 1 7.33 0.02 . 3 . . . . . 3 PHE HE2 . 11068 1 15 . 1 1 4 4 SER H H 1 8.539 0.02 . 1 . . . . . 4 SER H . 11068 1 16 . 1 1 4 4 SER HA H 1 4.445 0.02 . 1 . . . . . 4 SER HA . 11068 1 17 . 1 1 4 4 SER HB2 H 1 3.881 0.02 . 2 . . . . . 4 SER HB2 . 11068 1 18 . 1 1 4 4 SER HB3 H 1 3.881 0.02 . 2 . . . . . 4 SER HB3 . 11068 1 19 . 1 1 5 5 GLY H H 1 8.081 0.02 . 1 . . . . . 5 GLY H . 11068 1 20 . 1 1 5 5 GLY HA2 H 1 3.925 0.02 . 2 . . . . . 5 GLY HA2 . 11068 1 21 . 1 1 5 5 GLY HA3 H 1 3.925 0.02 . 2 . . . . . 5 GLY HA3 . 11068 1 22 . 1 1 6 6 GLY H H 1 8.307 0.02 . 1 . . . . . 6 GLY H . 11068 1 23 . 1 1 6 6 GLY HA2 H 1 3.96 0.02 . 2 . . . . . 6 GLY HA2 . 11068 1 24 . 1 1 6 6 GLY HA3 H 1 3.96 0.02 . 2 . . . . . 6 GLY HA3 . 11068 1 25 . 1 1 7 7 CYS H H 1 8.295 0.02 . 1 . . . . . 7 CYS H . 11068 1 26 . 1 1 7 7 CYS HA H 1 4.846 0.02 . 1 . . . . . 7 CYS HA . 11068 1 27 . 1 1 7 7 CYS HB2 H 1 2.625 0.02 . 1 . . . . . 7 CYS HB2 . 11068 1 28 . 1 1 7 7 CYS HB3 H 1 3.121 0.02 . 1 . . . . . 7 CYS HB3 . 11068 1 29 . 1 1 8 8 VAL H H 1 8.372 0.02 . 1 . . . . . 8 VAL H . 11068 1 30 . 1 1 8 8 VAL HA H 1 4.121 0.02 . 1 . . . . . 8 VAL HA . 11068 1 31 . 1 1 8 8 VAL HB H 1 2.144 0.02 . 1 . . . . . 8 VAL HB . 11068 1 32 . 1 1 8 8 VAL HG11 H 1 0.698 0.02 . 1 . . . . . 8 VAL MG1 . 11068 1 33 . 1 1 8 8 VAL HG12 H 1 0.698 0.02 . 1 . . . . . 8 VAL MG1 . 11068 1 34 . 1 1 8 8 VAL HG13 H 1 0.698 0.02 . 1 . . . . . 8 VAL MG1 . 11068 1 35 . 1 1 8 8 VAL HG21 H 1 0.896 0.02 . 1 . . . . . 8 VAL MG2 . 11068 1 36 . 1 1 8 8 VAL HG22 H 1 0.896 0.02 . 1 . . . . . 8 VAL MG2 . 11068 1 37 . 1 1 8 8 VAL HG23 H 1 0.896 0.02 . 1 . . . . . 8 VAL MG2 . 11068 1 38 . 1 1 9 9 ALA H H 1 8.19 0.02 . 1 . . . . . 9 ALA H . 11068 1 39 . 1 1 9 9 ALA HA H 1 4.196 0.02 . 1 . . . . . 9 ALA HA . 11068 1 40 . 1 1 9 9 ALA HB1 H 1 1.4 0.02 . 1 . . . . . 9 ALA MB . 11068 1 41 . 1 1 9 9 ALA HB2 H 1 1.4 0.02 . 1 . . . . . 9 ALA MB . 11068 1 42 . 1 1 9 9 ALA HB3 H 1 1.4 0.02 . 1 . . . . . 9 ALA MB . 11068 1 43 . 1 1 10 10 GLY H H 1 8.79 0.02 . 1 . . . . . 10 GLY H . 11068 1 44 . 1 1 10 10 GLY HA2 H 1 4.321 0.02 . 1 . . . . . 10 GLY HA2 . 11068 1 45 . 1 1 10 10 GLY HA3 H 1 3.615 0.02 . 1 . . . . . 10 GLY HA3 . 11068 1 46 . 1 1 11 11 TYR H H 1 8.455 0.02 . 1 . . . . . 11 TYR H . 11068 1 47 . 1 1 11 11 TYR HA H 1 5.101 0.02 . 1 . . . . . 11 TYR HA . 11068 1 48 . 1 1 11 11 TYR HB2 H 1 3.378 0.02 . 1 . . . . . 11 TYR HB2 . 11068 1 49 . 1 1 11 11 TYR HB3 H 1 2.474 0.02 . 1 . . . . . 11 TYR HB3 . 11068 1 50 . 1 1 11 11 TYR HD1 H 1 6.756 0.02 . 3 . . . . . 11 TYR HD1 . 11068 1 51 . 1 1 11 11 TYR HD2 H 1 6.756 0.02 . 3 . . . . . 11 TYR HD2 . 11068 1 52 . 1 1 11 11 TYR HE1 H 1 6.778 0.02 . 3 . . . . . 11 TYR HE1 . 11068 1 53 . 1 1 11 11 TYR HE2 H 1 6.778 0.02 . 3 . . . . . 11 TYR HE2 . 11068 1 54 . 1 1 12 12 MET H H 1 9.366 0.02 . 1 . . . . . 12 MET H . 11068 1 55 . 1 1 12 12 MET HA H 1 4.774 0.02 . 1 . . . . . 12 MET HA . 11068 1 56 . 1 1 12 12 MET HB2 H 1 1.967 0.02 . 1 . . . . . 12 MET HB2 . 11068 1 57 . 1 1 12 12 MET HB3 H 1 1.896 0.02 . 1 . . . . . 12 MET HB3 . 11068 1 58 . 1 1 12 12 MET HG2 H 1 2.392 0.02 . 2 . . . . . 12 MET HG2 . 11068 1 59 . 1 1 12 12 MET HG3 H 1 2.392 0.02 . 2 . . . . . 12 MET HG3 . 11068 1 60 . 1 1 13 13 ARG H H 1 8.604 0.02 . 1 . . . . . 13 ARG H . 11068 1 61 . 1 1 13 13 ARG HA H 1 5.082 0.02 . 1 . . . . . 13 ARG HA . 11068 1 62 . 1 1 13 13 ARG HB2 H 1 1.812 0.02 . 2 . . . . . 13 ARG HB2 . 11068 1 63 . 1 1 13 13 ARG HB3 H 1 1.812 0.02 . 2 . . . . . 13 ARG HB3 . 11068 1 64 . 1 1 13 13 ARG HD2 H 1 3.073 0.02 . 2 . . . . . 13 ARG HD2 . 11068 1 65 . 1 1 13 13 ARG HD3 H 1 3.073 0.02 . 2 . . . . . 13 ARG HD3 . 11068 1 66 . 1 1 13 13 ARG HE H 1 7.121 0.02 . 1 . . . . . 13 ARG HE . 11068 1 67 . 1 1 13 13 ARG HG2 H 1 1.614 0.02 . 2 . . . . . 13 ARG HG2 . 11068 1 68 . 1 1 13 13 ARG HG3 H 1 1.614 0.02 . 2 . . . . . 13 ARG HG3 . 11068 1 69 . 1 1 13 13 ARG HH11 H 1 6.732 0.02 . 2 . . . . . 13 ARG HH11 . 11068 1 70 . 1 1 13 13 ARG HH12 H 1 6.732 0.02 . 2 . . . . . 13 ARG HH12 . 11068 1 71 . 1 1 13 13 ARG HH21 H 1 6.48 0.02 . 2 . . . . . 13 ARG HH21 . 11068 1 72 . 1 1 13 13 ARG HH22 H 1 6.48 0.02 . 2 . . . . . 13 ARG HH22 . 11068 1 73 . 1 1 14 14 THR H H 1 9.068 0.02 . 1 . . . . . 14 THR H . 11068 1 74 . 1 1 14 14 THR HA H 1 4.749 0.02 . 1 . . . . . 14 THR HA . 11068 1 75 . 1 1 14 14 THR HB H 1 4.676 0.02 . 1 . . . . . 14 THR HB . 11068 1 76 . 1 1 14 14 THR HG21 H 1 1.251 0.02 . 1 . . . . . 14 THR MG . 11068 1 77 . 1 1 14 14 THR HG22 H 1 1.251 0.02 . 1 . . . . . 14 THR MG . 11068 1 78 . 1 1 14 14 THR HG23 H 1 1.251 0.02 . 1 . . . . . 14 THR MG . 11068 1 79 . 1 1 15 15 PRO HA H 1 4.373 0.02 . 1 . . . . . 15 PRO HA . 11068 1 80 . 1 1 15 15 PRO HB2 H 1 1.96 0.02 . 1 . . . . . 15 PRO HB2 . 11068 1 81 . 1 1 15 15 PRO HB3 H 1 2.453 0.02 . 1 . . . . . 15 PRO HB3 . 11068 1 82 . 1 1 15 15 PRO HD2 H 1 3.833 0.02 . 1 . . . . . 15 PRO HD2 . 11068 1 83 . 1 1 15 15 PRO HD3 H 1 3.929 0.02 . 1 . . . . . 15 PRO HD3 . 11068 1 84 . 1 1 15 15 PRO HG2 H 1 2.023 0.02 . 1 . . . . . 15 PRO HG2 . 11068 1 85 . 1 1 15 15 PRO HG3 H 1 2.161 0.02 . 1 . . . . . 15 PRO HG3 . 11068 1 86 . 1 1 16 16 ASP H H 1 7.991 0.02 . 1 . . . . . 16 ASP H . 11068 1 87 . 1 1 16 16 ASP HA H 1 4.591 0.02 . 1 . . . . . 16 ASP HA . 11068 1 88 . 1 1 16 16 ASP HB2 H 1 2.645 0.02 . 1 . . . . . 16 ASP HB2 . 11068 1 89 . 1 1 16 16 ASP HB3 H 1 2.963 0.02 . 1 . . . . . 16 ASP HB3 . 11068 1 90 . 1 1 17 17 GLY H H 1 8.364 0.02 . 1 . . . . . 17 GLY H . 11068 1 91 . 1 1 17 17 GLY HA2 H 1 3.592 0.02 . 1 . . . . . 17 GLY HA2 . 11068 1 92 . 1 1 17 17 GLY HA3 H 1 4.229 0.02 . 1 . . . . . 17 GLY HA3 . 11068 1 93 . 1 1 18 18 ARG H H 1 7.667 0.02 . 1 . . . . . 18 ARG H . 11068 1 94 . 1 1 18 18 ARG HA H 1 4.479 0.02 . 1 . . . . . 18 ARG HA . 11068 1 95 . 1 1 18 18 ARG HB2 H 1 1.823 0.02 . 2 . . . . . 18 ARG HB2 . 11068 1 96 . 1 1 18 18 ARG HB3 H 1 1.823 0.02 . 2 . . . . . 18 ARG HB3 . 11068 1 97 . 1 1 18 18 ARG HD2 H 1 3.164 0.02 . 2 . . . . . 18 ARG HD2 . 11068 1 98 . 1 1 18 18 ARG HD3 H 1 3.164 0.02 . 2 . . . . . 18 ARG HD3 . 11068 1 99 . 1 1 18 18 ARG HE H 1 7.5 0.02 . 1 . . . . . 18 ARG HE . 11068 1 100 . 1 1 18 18 ARG HG2 H 1 1.514 0.02 . 2 . . . . . 18 ARG HG2 . 11068 1 101 . 1 1 18 18 ARG HG3 H 1 1.514 0.02 . 2 . . . . . 18 ARG HG3 . 11068 1 102 . 1 1 18 18 ARG HH11 H 1 6.592 0.02 . 2 . . . . . 18 ARG HH11 . 11068 1 103 . 1 1 18 18 ARG HH12 H 1 6.592 0.02 . 2 . . . . . 18 ARG HH12 . 11068 1 104 . 1 1 18 18 ARG HH21 H 1 6.894 0.02 . 2 . . . . . 18 ARG HH21 . 11068 1 105 . 1 1 18 18 ARG HH22 H 1 6.894 0.02 . 2 . . . . . 18 ARG HH22 . 11068 1 106 . 1 1 19 19 CYS H H 1 8.615 0.02 . 1 . . . . . 19 CYS H . 11068 1 107 . 1 1 19 19 CYS HA H 1 5.393 0.02 . 1 . . . . . 19 CYS HA . 11068 1 108 . 1 1 19 19 CYS HB2 H 1 2.839 0.02 . 2 . . . . . 19 CYS HB2 . 11068 1 109 . 1 1 19 19 CYS HB3 H 1 2.839 0.02 . 2 . . . . . 19 CYS HB3 . 11068 1 110 . 1 1 20 20 LYS H H 1 9.446 0.02 . 1 . . . . . 20 LYS H . 11068 1 111 . 1 1 20 20 LYS HA H 1 5.023 0.02 . 1 . . . . . 20 LYS HA . 11068 1 112 . 1 1 20 20 LYS HB2 H 1 1.809 0.02 . 2 . . . . . 20 LYS HB2 . 11068 1 113 . 1 1 20 20 LYS HB3 H 1 1.809 0.02 . 2 . . . . . 20 LYS HB3 . 11068 1 114 . 1 1 20 20 LYS HE2 H 1 2.956 0.02 . 2 . . . . . 20 LYS HE2 . 11068 1 115 . 1 1 20 20 LYS HE3 H 1 2.956 0.02 . 2 . . . . . 20 LYS HE3 . 11068 1 116 . 1 1 20 20 LYS HG2 H 1 1.414 0.02 . 2 . . . . . 20 LYS HG2 . 11068 1 117 . 1 1 20 20 LYS HG3 H 1 1.414 0.02 . 2 . . . . . 20 LYS HG3 . 11068 1 118 . 1 1 20 20 LYS HZ1 H 1 7.646 0.02 . 1 . . . . . 20 LYS QZ . 11068 1 119 . 1 1 20 20 LYS HZ2 H 1 7.646 0.02 . 1 . . . . . 20 LYS QZ . 11068 1 120 . 1 1 20 20 LYS HZ3 H 1 7.646 0.02 . 1 . . . . . 20 LYS QZ . 11068 1 121 . 1 1 21 21 PRO HA H 1 3.845 0.02 . 1 . . . . . 21 PRO HA . 11068 1 122 . 1 1 21 21 PRO HB2 H 1 1.651 0.02 . 1 . . . . . 21 PRO HB2 . 11068 1 123 . 1 1 21 21 PRO HB3 H 1 1.523 0.02 . 1 . . . . . 21 PRO HB3 . 11068 1 124 . 1 1 21 21 PRO HD2 H 1 3.73 0.02 . 1 . . . . . 21 PRO HD2 . 11068 1 125 . 1 1 21 21 PRO HD3 H 1 3.638 0.02 . 1 . . . . . 21 PRO HD3 . 11068 1 126 . 1 1 21 21 PRO HG2 H 1 1.975 0.02 . 1 . . . . . 21 PRO HG2 . 11068 1 127 . 1 1 21 21 PRO HG3 H 1 1.745 0.02 . 1 . . . . . 21 PRO HG3 . 11068 1 128 . 1 1 22 22 THR H H 1 8.048 0.02 . 1 . . . . . 22 THR H . 11068 1 129 . 1 1 22 22 THR HA H 1 4.087 0.02 . 1 . . . . . 22 THR HA . 11068 1 130 . 1 1 22 22 THR HG21 H 1 1.006 0.02 . 1 . . . . . 22 THR MG . 11068 1 131 . 1 1 22 22 THR HG22 H 1 1.006 0.02 . 1 . . . . . 22 THR MG . 11068 1 132 . 1 1 22 22 THR HG23 H 1 1.006 0.02 . 1 . . . . . 22 THR MG . 11068 1 133 . 1 1 23 23 PHE H H 1 7.384 0.02 . 1 . . . . . 23 PHE H . 11068 1 134 . 1 1 23 23 PHE HA H 1 4.438 0.02 . 1 . . . . . 23 PHE HA . 11068 1 135 . 1 1 23 23 PHE HB2 H 1 3.024 0.02 . 2 . . . . . 23 PHE HB2 . 11068 1 136 . 1 1 23 23 PHE HB3 H 1 3.024 0.02 . 2 . . . . . 23 PHE HB3 . 11068 1 137 . 1 1 23 23 PHE HD1 H 1 7.212 0.02 . 3 . . . . . 23 PHE HD1 . 11068 1 138 . 1 1 23 23 PHE HD2 H 1 7.212 0.02 . 3 . . . . . 23 PHE HD2 . 11068 1 139 . 1 1 23 23 PHE HE1 H 1 7.273 0.02 . 3 . . . . . 23 PHE HE1 . 11068 1 140 . 1 1 23 23 PHE HE2 H 1 7.273 0.02 . 3 . . . . . 23 PHE HE2 . 11068 1 stop_ save_