################################### # 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 18014 _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' . . . 18014 1 2 '2D DQF-COSY' . . . 18014 1 3 '2D 1H-1H NOESY' . . . 18014 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 3.861 0.002 . . . . . A 1 GLY HA2 . 18014 1 2 . 1 1 1 1 GLY H H 1 8.388 0.003 . 1 . . . A 0 ACE H1 . 18014 1 3 . 1 1 1 1 GLY HA3 H 1 3.861 0.002 . . . . . A 1 GLY HA3 . 18014 1 4 . 1 1 2 2 GLN H H 1 8.473 0.003 . 1 . . . A 2 GLN H . 18014 1 5 . 1 1 2 2 GLN HA H 1 4.248 0.005 . 1 . . . A 2 GLN HA . 18014 1 6 . 1 1 2 2 GLN HB2 H 1 1.888 0.007 . 2 . . . A 2 GLN HB2 . 18014 1 7 . 1 1 2 2 GLN HB3 H 1 2.004 0.007 . 2 . . . A 2 GLN HB3 . 18014 1 8 . 1 1 2 2 GLN HG2 H 1 2.299 0.003 . . . . . A 2 GLN HG2 . 18014 1 9 . 1 1 2 2 GLN HG3 H 1 2.299 0.003 . . . . . A 2 GLN HG3 . 18014 1 10 . 1 1 3 3 ARG H H 1 8.504 0.003 . 1 . . . A 3 ARG H . 18014 1 11 . 1 1 3 3 ARG HA H 1 4.220 0.003 . 1 . . . A 3 ARG HA . 18014 1 12 . 1 1 3 3 ARG HB2 H 1 1.683 0.004 . 2 . . . A 3 ARG HB2 . 18014 1 13 . 1 1 3 3 ARG HB3 H 1 1.742 0.005 . 2 . . . A 3 ARG HB3 . 18014 1 14 . 1 1 3 3 ARG HG2 H 1 1.553 0.023 . . . . . A 3 ARG HG2 . 18014 1 15 . 1 1 3 3 ARG HG3 H 1 1.553 0.023 . . . . . A 3 ARG HG3 . 18014 1 16 . 1 1 3 3 ARG HD2 H 1 3.128 0.003 . . . . . A 3 ARG HD2 . 18014 1 17 . 1 1 3 3 ARG HD3 H 1 3.128 0.003 . . . . . A 3 ARG HD3 . 18014 1 18 . 1 1 3 3 ARG HE H 1 7.172 0.003 . 1 . . . A 3 ARG HE . 18014 1 19 . 1 1 3 3 ARG HH11 H 1 6.446 0.002 . . . . . A 3 ARG HH11 . 18014 1 20 . 1 1 3 3 ARG HH21 H 1 6.853 0.008 . . . . . A 3 ARG HH21 . 18014 1 21 . 1 1 4 4 HIS H H 1 8.674 0.003 . 1 . . . A 4 HIS H . 18014 1 22 . 1 1 4 4 HIS HA H 1 4.700 0.003 . 1 . . . A 4 HIS HA . 18014 1 23 . 1 1 4 4 HIS HB2 H 1 3.120 0.004 . 2 . . . A 4 HIS HB2 . 18014 1 24 . 1 1 4 4 HIS HB3 H 1 3.215 0.005 . 2 . . . A 4 HIS HB3 . 18014 1 25 . 1 1 4 4 HIS HD2 H 1 7.253 0.003 . 1 . . . A 4 HIS HD2 . 18014 1 26 . 1 1 4 4 HIS HE1 H 1 8.563 0.001 . 1 . . . A 4 HIS HE1 . 18014 1 27 . 1 1 5 5 SER H H 1 8.495 0.004 . 1 . . . A 5 SER H . 18014 1 28 . 1 1 5 5 SER HA H 1 4.411 0.003 . 1 . . . A 5 SER HA . 18014 1 29 . 1 1 5 5 SER HB2 H 1 3.777 0.004 . . . . . A 5 SER HB2 . 18014 1 30 . 1 1 5 5 SER HB3 H 1 3.777 0.004 . . . . . A 5 SER HB3 . 18014 1 31 . 1 1 6 6 ILE H H 1 8.424 0.002 . 1 . . . A 6 ILE H . 18014 1 32 . 1 1 6 6 ILE HA H 1 4.165 0.004 . 1 . . . A 6 ILE HA . 18014 1 33 . 1 1 6 6 ILE HB H 1 1.811 0.003 . 1 . . . A 6 ILE HB . 18014 1 34 . 1 1 6 6 ILE HG12 H 1 1.135 0.004 . 2 . . . A 6 ILE HG12 . 18014 1 35 . 1 1 6 6 ILE HG13 H 1 1.410 0.004 . 2 . . . A 6 ILE HG13 . 18014 1 36 . 1 1 6 6 ILE HG21 H 1 0.838 0.006 . . . . . A 6 ILE HG21 . 18014 1 37 . 1 1 6 6 ILE HG22 H 1 0.838 0.006 . . . . . A 6 ILE HG22 . 18014 1 38 . 1 1 6 6 ILE HG23 H 1 0.838 0.006 . . . . . A 6 ILE HG23 . 18014 1 39 . 1 1 6 6 ILE HD11 H 1 0.813 0.004 . . . . . A 6 ILE HD11 . 18014 1 40 . 1 1 6 6 ILE HD12 H 1 0.813 0.004 . . . . . A 6 ILE HD12 . 18014 1 41 . 1 1 6 6 ILE HD13 H 1 0.813 0.004 . . . . . A 6 ILE HD13 . 18014 1 42 . 1 1 7 7 VAL H H 1 8.366 0.003 . 1 . . . A 7 VAL H . 18014 1 43 . 1 1 7 7 VAL HA H 1 4.015 0.003 . 1 . . . A 7 VAL HA . 18014 1 44 . 1 1 7 7 VAL HB H 1 1.936 0.003 . 1 . . . A 7 VAL HB . 18014 1 45 . 1 1 7 7 VAL HG11 H 1 0.835 0.003 . . . . . A 7 VAL HG11 . 18014 1 46 . 1 1 7 7 VAL HG12 H 1 0.835 0.003 . . . . . A 7 VAL HG12 . 18014 1 47 . 1 1 7 7 VAL HG13 H 1 0.835 0.003 . . . . . A 7 VAL HG13 . 18014 1 48 . 1 1 7 7 VAL HG21 H 1 0.875 0.003 . . . . . A 7 VAL HG21 . 18014 1 49 . 1 1 7 7 VAL HG22 H 1 0.875 0.003 . . . . . A 7 VAL HG22 . 18014 1 50 . 1 1 7 7 VAL HG23 H 1 0.875 0.003 . . . . . A 7 VAL HG23 . 18014 1 51 . 1 1 8 8 GLN H H 1 8.653 0.003 . 1 . . . A 8 GLN H . 18014 1 52 . 1 1 8 8 GLN HA H 1 4.545 0.003 . 1 . . . A 8 GLN HA . 18014 1 53 . 1 1 8 8 GLN HB2 H 1 1.868 0.005 . 2 . . . A 8 GLN HB2 . 18014 1 54 . 1 1 8 8 GLN HB3 H 1 2.018 0.006 . 2 . . . A 8 GLN HB3 . 18014 1 55 . 1 1 8 8 GLN HG2 H 1 2.348 0.004 . . . . . A 8 GLN HG2 . 18014 1 56 . 1 1 8 8 GLN HG3 H 1 2.348 0.004 . . . . . A 8 GLN HG3 . 18014 1 57 . 1 1 8 8 GLN HE21 H 1 6.940 0.000 . 2 . . . A 8 GLN HE21 . 18014 1 58 . 1 1 8 8 GLN HE22 H 1 7.612 0.003 . 2 . . . A 8 GLN HE22 . 18014 1 59 . 1 1 9 9 PRO HA H 1 4.657 0.003 . 1 . . . A 9 PRO HA . 18014 1 60 . 1 1 9 9 PRO HB2 H 1 1.861 0.005 . 2 . . . A 9 PRO HB2 . 18014 1 61 . 1 1 9 9 PRO HB3 H 1 2.314 0.005 . 2 . . . A 9 PRO HB3 . 18014 1 62 . 1 1 9 9 PRO HG2 H 1 1.989 0.005 . . . . . A 9 PRO HG2 . 18014 1 63 . 1 1 9 9 PRO HG3 H 1 1.989 0.005 . . . . . A 9 PRO HG3 . 18014 1 64 . 1 1 9 9 PRO HD2 H 1 3.611 0.006 . 2 . . . A 9 PRO HD2 . 18014 1 65 . 1 1 9 9 PRO HD3 H 1 3.799 0.004 . 2 . . . A 9 PRO HD3 . 18014 1 66 . 1 1 10 10 PRO HA H 1 4.354 0.003 . 1 . . . A 10 PRO HA . 18014 1 67 . 1 1 10 10 PRO HB2 H 1 1.848 0.006 . 2 . . . A 10 PRO HB2 . 18014 1 68 . 1 1 10 10 PRO HB3 H 1 2.240 0.005 . 2 . . . A 10 PRO HB3 . 18014 1 69 . 1 1 10 10 PRO HG2 H 1 1.970 0.005 . . . . . A 10 PRO HG2 . 18014 1 70 . 1 1 10 10 PRO HG3 H 1 1.970 0.005 . . . . . A 10 PRO HG3 . 18014 1 71 . 1 1 10 10 PRO HD2 H 1 3.569 0.003 . 2 . . . A 10 PRO HD2 . 18014 1 72 . 1 1 10 10 PRO HD3 H 1 3.755 0.005 . 2 . . . A 10 PRO HD3 . 18014 1 73 . 1 1 11 11 ALA H H 1 8.466 0.004 . 1 . . . A 11 ALA H . 18014 1 74 . 1 1 11 11 ALA HA H 1 4.521 0.006 . 1 . . . A 11 ALA HA . 18014 1 75 . 1 1 11 11 ALA HB1 H 1 1.289 0.002 . . . . . A 11 ALA HB1 . 18014 1 76 . 1 1 11 11 ALA HB2 H 1 1.289 0.002 . . . . . A 11 ALA HB2 . 18014 1 77 . 1 1 11 11 ALA HB3 H 1 1.289 0.002 . . . . . A 11 ALA HB3 . 18014 1 78 . 1 1 12 12 PRO HA H 1 4.667 0.007 . 1 . . . A 12 PRO HA . 18014 1 79 . 1 1 12 12 PRO HB2 H 1 1.843 0.008 . 2 . . . A 12 PRO HB2 . 18014 1 80 . 1 1 12 12 PRO HB3 H 1 2.300 0.004 . 2 . . . A 12 PRO HB3 . 18014 1 81 . 1 1 12 12 PRO HG2 H 1 1.987 0.004 . . . . . A 12 PRO HG2 . 18014 1 82 . 1 1 12 12 PRO HG3 H 1 1.987 0.004 . . . . . A 12 PRO HG3 . 18014 1 83 . 1 1 12 12 PRO HD2 H 1 3.569 0.004 . 2 . . . A 12 PRO HD2 . 18014 1 84 . 1 1 12 12 PRO HD3 H 1 3.777 0.004 . 2 . . . A 12 PRO HD3 . 18014 1 85 . 1 1 13 13 PRO HA H 1 4.657 0.005 . 1 . . . A 13 PRO HA . 18014 1 86 . 1 1 13 13 PRO HB2 H 1 1.831 0.004 . 2 . . . A 13 PRO HB2 . 18014 1 87 . 1 1 13 13 PRO HB3 H 1 2.288 0.007 . 2 . . . A 13 PRO HB3 . 18014 1 88 . 1 1 13 13 PRO HG2 H 1 1.975 0.007 . . . . . A 13 PRO HG2 . 18014 1 89 . 1 1 13 13 PRO HG3 H 1 1.975 0.007 . . . . . A 13 PRO HG3 . 18014 1 90 . 1 1 13 13 PRO HD2 H 1 3.561 0.005 . 2 . . . A 13 PRO HD2 . 18014 1 91 . 1 1 13 13 PRO HD3 H 1 3.793 0.005 . 2 . . . A 13 PRO HD3 . 18014 1 92 . 1 1 14 14 PRO HA H 1 4.339 0.003 . 1 . . . A 14 PRO HA . 18014 1 93 . 1 1 14 14 PRO HB2 H 1 1.849 0.004 . 2 . . . A 14 PRO HB2 . 18014 1 94 . 1 1 14 14 PRO HB3 H 1 2.221 0.006 . 2 . . . A 14 PRO HB3 . 18014 1 95 . 1 1 14 14 PRO HG2 H 1 1.969 0.005 . . . . . A 14 PRO HG2 . 18014 1 96 . 1 1 14 14 PRO HG3 H 1 1.969 0.005 . . . . . A 14 PRO HG3 . 18014 1 97 . 1 1 14 14 PRO HD2 H 1 3.593 0.005 . 2 . . . A 14 PRO HD2 . 18014 1 98 . 1 1 14 14 PRO HD3 H 1 3.758 0.005 . 2 . . . A 14 PRO HD3 . 18014 1 99 . 1 1 15 15 ASN H H 1 8.482 0.002 . 1 . . . A 15 ASN H . 18014 1 100 . 1 1 15 15 ASN HA H 1 4.538 0.003 . 1 . . . A 15 ASN HA . 18014 1 101 . 1 1 15 15 ASN HB2 H 1 2.703 0.002 . . . . . A 15 ASN HB2 . 18014 1 102 . 1 1 15 15 ASN HB3 H 1 2.703 0.002 . . . . . A 15 ASN HB3 . 18014 1 103 . 1 1 15 15 ASN HD21 H 1 6.964 0.003 . 2 . . . A 15 ASN HD21 . 18014 1 104 . 1 1 15 15 ASN HD22 H 1 7.668 0.001 . 2 . . . A 15 ASN HD22 . 18014 1 105 . 1 1 16 16 ALA H H 1 8.281 0.002 . 1 . . . A 16 ALA H . 18014 1 106 . 1 1 16 16 ALA HA H 1 4.181 0.004 . 1 . . . A 16 ALA HA . 18014 1 107 . 1 1 16 16 ALA HB1 H 1 1.223 0.003 . . . . . A 16 ALA HB1 . 18014 1 108 . 1 1 16 16 ALA HB2 H 1 1.223 0.003 . . . . . A 16 ALA HB2 . 18014 1 109 . 1 1 16 16 ALA HB3 H 1 1.223 0.003 . . . . . A 16 ALA HB3 . 18014 1 110 . 1 1 17 17 PHE H H 1 8.266 0.003 . 1 . . . A 17 PHE H . 18014 1 111 . 1 1 17 17 PHE HA H 1 4.527 0.004 . 1 . . . A 17 PHE HA . 18014 1 112 . 1 1 17 17 PHE HB2 H 1 3.004 0.006 . 2 . . . A 17 PHE HB2 . 18014 1 113 . 1 1 17 17 PHE HB3 H 1 3.030 0.004 . 2 . . . A 17 PHE HB3 . 18014 1 114 . 1 1 17 17 PHE HD1 H 1 7.179 0.003 . . . . . A 17 PHE HD1 . 18014 1 115 . 1 1 17 17 PHE HD2 H 1 7.179 0.003 . . . . . A 17 PHE HD2 . 18014 1 116 . 1 1 17 17 PHE HE1 H 1 7.287 0.004 . . . . . A 17 PHE HE1 . 18014 1 117 . 1 1 17 17 PHE HE2 H 1 7.287 0.004 . . . . . A 17 PHE HE2 . 18014 1 118 . 1 1 17 17 PHE HZ H 1 7.249 0.002 . 1 . . . A 17 PHE HZ . 18014 1 119 . 1 1 18 18 VAL H H 1 7.923 0.004 . 1 . . . A 18 VAL H . 18014 1 120 . 1 1 18 18 VAL HA H 1 3.950 0.004 . 1 . . . A 18 VAL HA . 18014 1 121 . 1 1 18 18 VAL HB H 1 1.885 0.003 . 1 . . . A 18 VAL HB . 18014 1 122 . 1 1 18 18 VAL HG11 H 1 0.819 0.003 . . . . . A 18 VAL HG11 . 18014 1 123 . 1 1 18 18 VAL HG12 H 1 0.819 0.003 . . . . . A 18 VAL HG12 . 18014 1 124 . 1 1 18 18 VAL HG13 H 1 0.819 0.003 . . . . . A 18 VAL HG13 . 18014 1 125 . 1 1 18 18 VAL HG21 H 1 0.849 0.002 . . . . . A 18 VAL HG21 . 18014 1 126 . 1 1 18 18 VAL HG22 H 1 0.849 0.002 . . . . . A 18 VAL HG22 . 18014 1 127 . 1 1 18 18 VAL HG23 H 1 0.849 0.002 . . . . . A 18 VAL HG23 . 18014 1 128 . 1 1 19 19 GLU H H 1 8.433 0.002 . 1 . . . A 19 GLU H . 18014 1 129 . 1 1 19 19 GLU HA H 1 4.280 0.003 . 1 . . . A 19 GLU HA . 18014 1 130 . 1 1 19 19 GLU HB2 H 1 1.922 0.006 . 2 . . . A 19 GLU HB2 . 18014 1 131 . 1 1 19 19 GLU HB3 H 1 2.022 0.008 . 2 . . . A 19 GLU HB3 . 18014 1 132 . 1 1 19 19 GLU HG2 H 1 2.411 0.004 . . . . . A 19 GLU HG2 . 18014 1 133 . 1 1 19 19 GLU HG3 H 1 2.411 0.004 . . . . . A 19 GLU HG3 . 18014 1 134 . 1 1 20 20 ILE H H 1 8.324 0.002 . 1 . . . A 20 ILE HN . 18014 1 135 . 1 1 20 20 ILE HA H 1 4.054 0.005 . 1 . . . A 20 ILE HA . 18014 1 136 . 1 1 20 20 ILE HB H 1 1.792 0.005 . 1 . . . A 20 ILE HB . 18014 1 137 . 1 1 20 20 ILE HG12 H 1 1.157 0.004 . 2 . . . A 20 ILE HG12 . 18014 1 138 . 1 1 20 20 ILE HG13 H 1 1.440 0.005 . 2 . . . A 20 ILE HG13 . 18014 1 139 . 1 1 20 20 ILE HG21 H 1 0.883 0.004 . . . . . A 20 ILE HG21 . 18014 1 140 . 1 1 20 20 ILE HG22 H 1 0.883 0.004 . . . . . A 20 ILE HG22 . 18014 1 141 . 1 1 20 20 ILE HG23 H 1 0.883 0.004 . . . . . A 20 ILE HG23 . 18014 1 142 . 1 1 20 20 ILE HD11 H 1 0.826 0.007 . . . . . A 20 ILE HD11 . 18014 1 143 . 1 1 20 20 ILE HD12 H 1 0.826 0.007 . . . . . A 20 ILE HD12 . 18014 1 144 . 1 1 20 20 ILE HD13 H 1 0.826 0.007 . . . . . A 20 ILE HD13 . 18014 1 stop_ save_