################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30595 _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 $chem_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 COSY' . . . 30595 1 2 '2D 1H-1H TOCSY' . . . 30595 1 3 '2D 1H-1H NOESY' . . . 30595 1 4 '2D 1H-15N HSQC' . . . 30595 1 5 '2D 1H-13C HSQC' . . . 30595 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 MET HA H 1 4.548 0.00 . . . . . . A 2 MET HA . 30595 1 2 . 1 . 1 2 2 MET HB2 H 1 2.094 0.00 . . . . . . A 2 MET HB2 . 30595 1 3 . 1 . 1 2 2 MET HG2 H 1 2.616 0.00 . . . . . . A 2 MET HG2 . 30595 1 4 . 1 . 1 2 2 MET HG3 H 1 2.583 0.00 . . . . . . A 2 MET HG3 . 30595 1 5 . 1 . 1 2 2 MET CA C 13 53.217 0.00 . . . . . . A 2 MET CA . 30595 1 6 . 1 . 1 3 3 ARG H H 1 8.777 0.00 . . . . . . A 3 ARG H . 30595 1 7 . 1 . 1 3 3 ARG HA H 1 4.440 0.00 . . . . . . A 3 ARG HA . 30595 1 8 . 1 . 1 3 3 ARG HB2 H 1 1.914 0.00 . . . . . . A 3 ARG HB2 . 30595 1 9 . 1 . 1 3 3 ARG HB3 H 1 1.844 0.00 . . . . . . A 3 ARG HB3 . 30595 1 10 . 1 . 1 3 3 ARG HG2 H 1 1.705 0.00 . . . . . . A 3 ARG HG2 . 30595 1 11 . 1 . 1 3 3 ARG HG3 H 1 1.643 0.00 . . . . . . A 3 ARG HG3 . 30595 1 12 . 1 . 1 3 3 ARG HD2 H 1 3.241 0.00 . . . . . . A 3 ARG HD2 . 30595 1 13 . 1 . 1 3 3 ARG HD3 H 1 3.214 0.00 . . . . . . A 3 ARG HD3 . 30595 1 14 . 1 . 1 3 3 ARG HE H 1 7.472 0.00 . . . . . . A 3 ARG HE . 30595 1 15 . 1 . 1 3 3 ARG CA C 13 53.865 0.00 . . . . . . A 3 ARG CA . 30595 1 16 . 1 . 1 3 3 ARG CB C 13 30.402 0.00 . . . . . . A 3 ARG CB . 30595 1 17 . 1 . 1 3 3 ARG N N 15 124.078 0.00 . . . . . . A 3 ARG N . 30595 1 18 . 1 . 1 4 4 LEU H H 1 8.823 0.00 . . . . . . A 4 LEU H . 30595 1 19 . 1 . 1 4 4 LEU HA H 1 4.240 0.00 . . . . . . A 4 LEU HA . 30595 1 20 . 1 . 1 4 4 LEU HB2 H 1 1.804 0.00 . . . . . . A 4 LEU HB2 . 30595 1 21 . 1 . 1 4 4 LEU HB3 H 1 1.765 0.00 . . . . . . A 4 LEU HB3 . 30595 1 22 . 1 . 1 4 4 LEU HG H 1 1.704 0.00 . . . . . . A 4 LEU HG . 30595 1 23 . 1 . 1 4 4 LEU HD11 H 1 0.971 0.00 . . . . . . A 4 LEU HD11 . 30595 1 24 . 1 . 1 4 4 LEU HD12 H 1 0.971 0.00 . . . . . . A 4 LEU HD12 . 30595 1 25 . 1 . 1 4 4 LEU HD13 H 1 0.971 0.00 . . . . . . A 4 LEU HD13 . 30595 1 26 . 1 . 1 4 4 LEU HD21 H 1 0.893 0.00 . . . . . . A 4 LEU HD21 . 30595 1 27 . 1 . 1 4 4 LEU HD22 H 1 0.893 0.00 . . . . . . A 4 LEU HD22 . 30595 1 28 . 1 . 1 4 4 LEU HD23 H 1 0.893 0.00 . . . . . . A 4 LEU HD23 . 30595 1 29 . 1 . 1 4 4 LEU CA C 13 59.169 0.00 . . . . . . A 4 LEU CA . 30595 1 30 . 1 . 1 4 4 LEU CB C 13 39.636 0.00 . . . . . . A 4 LEU CB . 30595 1 31 . 1 . 1 4 4 LEU N N 15 122.784 0.00 . . . . . . A 4 LEU N . 30595 1 32 . 1 . 1 5 5 SER H H 1 8.482 0.00 . . . . . . A 5 SER H . 30595 1 33 . 1 . 1 5 5 SER HA H 1 4.233 0.00 . . . . . . A 5 SER HA . 30595 1 34 . 1 . 1 5 5 SER HB2 H 1 4.018 0.00 . . . . . . A 5 SER HB2 . 30595 1 35 . 1 . 1 5 5 SER HB3 H 1 3.973 0.00 . . . . . . A 5 SER HB3 . 30595 1 36 . 1 . 1 5 5 SER CA C 13 54.359 0.00 . . . . . . A 5 SER CA . 30595 1 37 . 1 . 1 5 5 SER CB C 13 60.345 0.00 . . . . . . A 5 SER CB . 30595 1 38 . 1 . 1 5 5 SER N N 15 113.729 0.00 . . . . . . A 5 SER N . 30595 1 39 . 1 . 1 6 6 DAB H H 1 7.950 0.00 . . . . . . A 6 DAB H . 30595 1 40 . 1 . 1 6 6 DAB N N 15 121.756 0.00 . . . . . . A 6 DAB N . 30595 1 41 . 1 . 1 6 6 DAB HA H 1 4.349 0.00 . . . . . . A 6 DAB HA . 30595 1 42 . 1 . 1 6 6 DAB HB2 H 1 2.125 0.00 . . . . . . A 6 DAB HB2 . 30595 1 43 . 1 . 1 6 6 DAB HB3 H 1 2.080 0.00 . . . . . . A 6 DAB HB3 . 30595 1 44 . 1 . 1 6 6 DAB HG2 H 1 3.534 0.00 . . . . . . A 6 DAB HG2 . 30595 1 45 . 1 . 1 6 6 DAB HG3 H 1 3.285 0.00 . . . . . . A 6 DAB HG3 . 30595 1 46 . 1 . 1 7 7 PHE H H 1 8.355 0.00 . . . . . . A 7 PHE H . 30595 1 47 . 1 . 1 7 7 PHE HA H 1 4.272 0.00 . . . . . . A 7 PHE HA . 30595 1 48 . 1 . 1 7 7 PHE HB2 H 1 3.206 0.00 . . . . . . A 7 PHE HB2 . 30595 1 49 . 1 . 1 7 7 PHE HB3 H 1 3.002 0.00 . . . . . . A 7 PHE HB3 . 30595 1 50 . 1 . 1 7 7 PHE HD2 H 1 6.950 0.00 . . . . . . A 7 PHE HD2 . 30595 1 51 . 1 . 1 7 7 PHE HZ H 1 7.056 0.00 . . . . . . A 7 PHE HZ . 30595 1 52 . 1 . 1 7 7 PHE CA C 13 58.540 0.00 . . . . . . A 7 PHE CA . 30595 1 53 . 1 . 1 7 7 PHE CB C 13 40.807 0.00 . . . . . . A 7 PHE CB . 30595 1 54 . 1 . 1 7 7 PHE N N 15 120.745 0.00 . . . . . . A 7 PHE N . 30595 1 55 . 1 . 1 8 8 PHE H H 1 7.956 0.00 . . . . . . A 8 PHE H . 30595 1 56 . 1 . 1 8 8 PHE HA H 1 4.244 0.01 . . . . . . A 8 PHE HA . 30595 1 57 . 1 . 1 8 8 PHE HB2 H 1 3.099 0.00 . . . . . . A 8 PHE HB2 . 30595 1 58 . 1 . 1 8 8 PHE HE2 H 1 7.277 0.00 . . . . . . A 8 PHE HE2 . 30595 1 59 . 1 . 1 8 8 PHE CB C 13 40.602 0.00 . . . . . . A 8 PHE CB . 30595 1 60 . 1 . 1 9 9 ARG H H 1 8.312 0.00 . . . . . . A 9 ARG H . 30595 1 61 . 1 . 1 9 9 ARG HA H 1 3.919 0.00 . . . . . . A 9 ARG HA . 30595 1 62 . 1 . 1 9 9 ARG HB2 H 1 1.935 0.00 . . . . . . A 9 ARG HB2 . 30595 1 63 . 1 . 1 9 9 ARG HB3 H 1 1.738 0.00 . . . . . . A 9 ARG HB3 . 30595 1 64 . 1 . 1 9 9 ARG HG2 H 1 1.606 0.00 . . . . . . A 9 ARG HG2 . 30595 1 65 . 1 . 1 9 9 ARG HD2 H 1 3.254 0.00 . . . . . . A 9 ARG HD2 . 30595 1 66 . 1 . 1 9 9 ARG HD3 H 1 3.216 0.00 . . . . . . A 9 ARG HD3 . 30595 1 67 . 1 . 1 9 9 ARG HE H 1 7.615 0.00 . . . . . . A 9 ARG HE . 30595 1 68 . 1 . 1 10 10 GLN H H 1 7.948 0.00 . . . . . . A 10 GLN H . 30595 1 69 . 1 . 1 10 10 GLN HA H 1 4.068 0.00 . . . . . . A 10 GLN HA . 30595 1 70 . 1 . 1 10 10 GLN HB2 H 1 1.996 0.00 . . . . . . A 10 GLN HB2 . 30595 1 71 . 1 . 1 10 10 GLN HB3 H 1 1.863 0.00 . . . . . . A 10 GLN HB3 . 30595 1 72 . 1 . 1 10 10 GLN HG2 H 1 2.403 0.00 . . . . . . A 10 GLN HG2 . 30595 1 73 . 1 . 1 10 10 GLN HG3 H 1 2.098 0.00 . . . . . . A 10 GLN HG3 . 30595 1 74 . 1 . 1 11 11 PHE H H 1 7.777 0.00 . . . . . . A 11 PHE H . 30595 1 75 . 1 . 1 11 11 PHE HA H 1 4.397 0.00 . . . . . . A 11 PHE HA . 30595 1 76 . 1 . 1 11 11 PHE HB2 H 1 2.984 0.00 . . . . . . A 11 PHE HB2 . 30595 1 77 . 1 . 1 11 11 PHE HB3 H 1 2.908 0.00 . . . . . . A 11 PHE HB3 . 30595 1 78 . 1 . 1 11 11 PHE HD2 H 1 7.140 0.00 . . . . . . A 11 PHE HD2 . 30595 1 79 . 1 . 1 11 11 PHE HE2 H 1 7.281 0.00 . . . . . . A 11 PHE HE2 . 30595 1 80 . 1 . 1 11 11 PHE CA C 13 57.048 0.00 . . . . . . A 11 PHE CA . 30595 1 81 . 1 . 1 11 11 PHE CB C 13 39.443 0.00 . . . . . . A 11 PHE CB . 30595 1 82 . 1 . 1 12 12 ILE H H 1 7.533 0.00 . . . . . . A 12 ILE H . 30595 1 83 . 1 . 1 12 12 ILE HA H 1 3.939 0.00 . . . . . . A 12 ILE HA . 30595 1 84 . 1 . 1 12 12 ILE HB H 1 2.017 0.00 . . . . . . A 12 ILE HB . 30595 1 85 . 1 . 1 12 12 ILE HG12 H 1 1.476 0.00 . . . . . . A 12 ILE HG12 . 30595 1 86 . 1 . 1 12 12 ILE HG13 H 1 1.150 0.00 . . . . . . A 12 ILE HG13 . 30595 1 87 . 1 . 1 12 12 ILE HG21 H 1 0.840 0.00 . . . . . . A 12 ILE HG21 . 30595 1 88 . 1 . 1 12 12 ILE HG22 H 1 0.840 0.00 . . . . . . A 12 ILE HG22 . 30595 1 89 . 1 . 1 12 12 ILE HG23 H 1 0.840 0.00 . . . . . . A 12 ILE HG23 . 30595 1 90 . 1 . 1 12 12 ILE HD11 H 1 0.799 0.00 . . . . . . A 12 ILE HD11 . 30595 1 91 . 1 . 1 12 12 ILE HD12 H 1 0.799 0.00 . . . . . . A 12 ILE HD12 . 30595 1 92 . 1 . 1 12 12 ILE HD13 H 1 0.799 0.00 . . . . . . A 12 ILE HD13 . 30595 1 93 . 1 . 1 13 13 LEU H H 1 8.054 0.00 . . . . . . A 13 LEU H . 30595 1 94 . 1 . 1 13 13 LEU HA H 1 4.172 0.00 . . . . . . A 13 LEU HA . 30595 1 95 . 1 . 1 13 13 LEU HB2 H 1 1.763 0.00 . . . . . . A 13 LEU HB2 . 30595 1 96 . 1 . 1 13 13 LEU HG H 1 1.565 0.00 . . . . . . A 13 LEU HG . 30595 1 97 . 1 . 1 13 13 LEU HD11 H 1 0.904 0.00 . . . . . . A 13 LEU HD11 . 30595 1 98 . 1 . 1 13 13 LEU HD12 H 1 0.904 0.00 . . . . . . A 13 LEU HD12 . 30595 1 99 . 1 . 1 13 13 LEU HD13 H 1 0.904 0.00 . . . . . . A 13 LEU HD13 . 30595 1 100 . 1 . 1 13 13 LEU HD21 H 1 0.865 0.00 . . . . . . A 13 LEU HD21 . 30595 1 101 . 1 . 1 13 13 LEU HD22 H 1 0.865 0.00 . . . . . . A 13 LEU HD22 . 30595 1 102 . 1 . 1 13 13 LEU HD23 H 1 0.865 0.00 . . . . . . A 13 LEU HD23 . 30595 1 103 . 1 . 1 13 13 LEU CA C 13 53.212 0.00 . . . . . . A 13 LEU CA . 30595 1 104 . 1 . 1 13 13 LEU CB C 13 39.115 0.00 . . . . . . A 13 LEU CB . 30595 1 105 . 1 . 1 14 14 GLN H H 1 8.011 0.00 . . . . . . A 14 GLN H . 30595 1 106 . 1 . 1 14 14 GLN HA H 1 4.202 0.00 . . . . . . A 14 GLN HA . 30595 1 107 . 1 . 1 14 14 GLN HB2 H 1 2.069 0.00 . . . . . . A 14 GLN HB2 . 30595 1 108 . 1 . 1 14 14 GLN HB3 H 1 1.978 0.00 . . . . . . A 14 GLN HB3 . 30595 1 109 . 1 . 1 14 14 GLN HG2 H 1 2.290 0.00 . . . . . . A 14 GLN HG2 . 30595 1 110 . 1 . 1 14 14 GLN HG3 H 1 2.269 0.00 . . . . . . A 14 GLN HG3 . 30595 1 111 . 1 . 1 14 14 GLN CA C 13 53.322 0.00 . . . . . . A 14 GLN CA . 30595 1 112 . 1 . 1 15 15 ARG H H 1 8.008 0.01 . . . . . . A 15 ARG H . 30595 1 113 . 1 . 1 15 15 ARG HA H 1 4.263 0.00 . . . . . . A 15 ARG HA . 30595 1 114 . 1 . 1 15 15 ARG HB2 H 1 1.828 0.00 . . . . . . A 15 ARG HB2 . 30595 1 115 . 1 . 1 15 15 ARG HB3 H 1 1.695 0.00 . . . . . . A 15 ARG HB3 . 30595 1 116 . 1 . 1 15 15 ARG HG2 H 1 1.574 0.00 . . . . . . A 15 ARG HG2 . 30595 1 117 . 1 . 1 15 15 ARG HD2 H 1 3.112 0.00 . . . . . . A 15 ARG HD2 . 30595 1 118 . 1 . 1 15 15 ARG HE H 1 7.449 0.00 . . . . . . A 15 ARG HE . 30595 1 119 . 1 . 1 15 15 ARG CA C 13 53.671 0.00 . . . . . . A 15 ARG CA . 30595 1 120 . 1 . 1 15 15 ARG CB C 13 28.082 0.00 . . . . . . A 15 ARG CB . 30595 1 121 . 1 . 1 16 16 LYS H H 1 8.282 0.00 . . . . . . A 16 LYS H . 30595 1 122 . 1 . 1 16 16 LYS HA H 1 4.268 0.00 . . . . . . A 16 LYS HA . 30595 1 123 . 1 . 1 16 16 LYS HB2 H 1 1.847 0.00 . . . . . . A 16 LYS HB2 . 30595 1 124 . 1 . 1 16 16 LYS HB3 H 1 1.737 0.00 . . . . . . A 16 LYS HB3 . 30595 1 125 . 1 . 1 16 16 LYS HG2 H 1 1.446 0.00 . . . . . . A 16 LYS HG2 . 30595 1 126 . 1 . 1 16 16 LYS HD2 H 1 1.575 0.00 . . . . . . A 16 LYS HD2 . 30595 1 127 . 1 . 1 16 16 LYS N N 15 122.730 0.00 . . . . . . A 16 LYS N . 30595 1 128 . 1 . 1 17 17 LYS H H 1 7.924 0.00 . . . . . . A 17 LYS H . 30595 1 129 . 1 . 1 17 17 LYS HA H 1 4.101 0.00 . . . . . . A 17 LYS HA . 30595 1 130 . 1 . 1 17 17 LYS HB2 H 1 1.785 0.00 . . . . . . A 17 LYS HB2 . 30595 1 131 . 1 . 1 17 17 LYS HB3 H 1 1.698 0.00 . . . . . . A 17 LYS HB3 . 30595 1 132 . 1 . 1 17 17 LYS HG2 H 1 1.383 0.00 . . . . . . A 17 LYS HG2 . 30595 1 133 . 1 . 1 17 17 LYS CA C 13 55.162 0.00 . . . . . . A 17 LYS CA . 30595 1 134 . 1 . 1 17 17 LYS CB C 13 31.005 0.00 . . . . . . A 17 LYS CB . 30595 1 135 . 1 . 1 17 17 LYS N N 15 127.883 0.00 . . . . . . A 17 LYS N . 30595 1 stop_ save_