################################### # 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 30601 _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' . . . 30601 1 2 '2D 1H-1H TOCSY' . . . 30601 1 3 '2D 1H-1H NOESY' . . . 30601 1 4 '2D 1H-15N HSQC' . . . 30601 1 5 '2D 1H-13C HSQC' . . . 30601 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 4.519 0.00 . . . . . . A 2 MET HA . 30601 1 2 . 1 . 1 2 2 MET HB2 H 1 2.052 0.00 . . . . . . A 2 MET HB2 . 30601 1 3 . 1 . 1 2 2 MET HG2 H 1 2.596 0.00 . . . . . . A 2 MET HG2 . 30601 1 4 . 1 . 1 2 2 MET HG3 H 1 2.553 0.00 . . . . . . A 2 MET HG3 . 30601 1 5 . 1 . 1 2 2 MET CA C 13 55.819 0.00 . . . . . . A 2 MET CA . 30601 1 6 . 1 . 1 3 3 ARG H H 1 8.681 0.00 . . . . . . A 3 ARG H . 30601 1 7 . 1 . 1 3 3 ARG HA H 1 4.423 0.00 . . . . . . A 3 ARG HA . 30601 1 8 . 1 . 1 3 3 ARG HB2 H 1 1.862 0.00 . . . . . . A 3 ARG HB2 . 30601 1 9 . 1 . 1 3 3 ARG HB3 H 1 1.795 0.00 . . . . . . A 3 ARG HB3 . 30601 1 10 . 1 . 1 3 3 ARG HG2 H 1 1.652 0.00 . . . . . . A 3 ARG HG2 . 30601 1 11 . 1 . 1 3 3 ARG HG3 H 1 1.601 0.00 . . . . . . A 3 ARG HG3 . 30601 1 12 . 1 . 1 3 3 ARG HD2 H 1 3.209 0.00 . . . . . . A 3 ARG HD2 . 30601 1 13 . 1 . 1 3 3 ARG CA C 13 56.052 0.00 . . . . . . A 3 ARG CA . 30601 1 14 . 1 . 1 3 3 ARG CB C 13 31.073 0.00 . . . . . . A 3 ARG CB . 30601 1 15 . 1 . 1 3 3 ARG N N 15 123.604 0.00 . . . . . . A 3 ARG N . 30601 1 16 . 1 . 1 4 4 LEU H H 1 8.491 0.00 . . . . . . A 4 LEU H . 30601 1 17 . 1 . 1 4 4 LEU HA H 1 4.386 0.00 . . . . . . A 4 LEU HA . 30601 1 18 . 1 . 1 4 4 LEU HB2 H 1 1.683 0.00 . . . . . . A 4 LEU HB2 . 30601 1 19 . 1 . 1 4 4 LEU HB3 H 1 1.670 0.00 . . . . . . A 4 LEU HB3 . 30601 1 20 . 1 . 1 4 4 LEU HG H 1 1.690 0.00 . . . . . . A 4 LEU HG . 30601 1 21 . 1 . 1 4 4 LEU HD11 H 1 0.959 0.00 . . . . . . A 4 LEU HD11 . 30601 1 22 . 1 . 1 4 4 LEU HD12 H 1 0.959 0.00 . . . . . . A 4 LEU HD12 . 30601 1 23 . 1 . 1 4 4 LEU HD13 H 1 0.959 0.00 . . . . . . A 4 LEU HD13 . 30601 1 24 . 1 . 1 4 4 LEU HD21 H 1 0.905 0.00 . . . . . . A 4 LEU HD21 . 30601 1 25 . 1 . 1 4 4 LEU HD22 H 1 0.905 0.00 . . . . . . A 4 LEU HD22 . 30601 1 26 . 1 . 1 4 4 LEU HD23 H 1 0.905 0.00 . . . . . . A 4 LEU HD23 . 30601 1 27 . 1 . 1 4 4 LEU CA C 13 55.430 0.00 . . . . . . A 4 LEU CA . 30601 1 28 . 1 . 1 4 4 LEU CB C 13 42.639 0.00 . . . . . . A 4 LEU CB . 30601 1 29 . 1 . 1 4 4 LEU N N 15 123.056 0.00 . . . . . . A 4 LEU N . 30601 1 30 . 1 . 1 5 5 SER H H 1 8.538 0.00 . . . . . . A 5 SER H . 30601 1 31 . 1 . 1 5 5 SER HA H 1 4.375 0.00 . . . . . . A 5 SER HA . 30601 1 32 . 1 . 1 5 5 SER HB2 H 1 3.988 0.00 . . . . . . A 5 SER HB2 . 30601 1 33 . 1 . 1 5 5 SER HB3 H 1 3.902 0.00 . . . . . . A 5 SER HB3 . 30601 1 34 . 1 . 1 5 5 SER CA C 13 59.330 0.00 . . . . . . A 5 SER CA . 30601 1 35 . 1 . 1 5 5 SER CB C 13 63.769 0.00 . . . . . . A 5 SER CB . 30601 1 36 . 1 . 1 5 5 SER N N 15 115.418 0.00 . . . . . . A 5 SER N . 30601 1 37 . 1 . 1 6 6 DPP H H 1 8.137 0.00 . . . . . . A 6 DPP H . 30601 1 38 . 1 . 1 6 6 DPP HA H 1 4.569 0.00 . . . . . . A 6 DPP HA . 30601 1 39 . 1 . 1 6 6 DPP HB2 H 1 4.033 0.00 . . . . . . A 6 DPP HB2 . 30601 1 40 . 1 . 1 6 6 DPP HB3 H 1 3.346 0.00 . . . . . . A 6 DPP HB3 . 30601 1 41 . 1 . 1 6 6 DPP HG1 H 1 8.057 0.00 . . . . . . A 6 DPP HG1 . 30601 1 42 . 1 . 1 7 7 PHE H H 1 8.350 0.00 . . . . . . A 7 PHE H . 30601 1 43 . 1 . 1 7 7 PHE HA H 1 4.601 0.00 . . . . . . A 7 PHE HA . 30601 1 44 . 1 . 1 7 7 PHE HB2 H 1 3.050 0.00 . . . . . . A 7 PHE HB2 . 30601 1 45 . 1 . 1 7 7 PHE HB3 H 1 2.949 0.00 . . . . . . A 7 PHE HB3 . 30601 1 46 . 1 . 1 7 7 PHE HD2 H 1 6.903 0.00 . . . . . . A 7 PHE HD2 . 30601 1 47 . 1 . 1 7 7 PHE HE2 H 1 7.278 0.00 . . . . . . A 7 PHE HE2 . 30601 1 48 . 1 . 1 7 7 PHE CA C 13 59.821 0.00 . . . . . . A 7 PHE CA . 30601 1 49 . 1 . 1 7 7 PHE CB C 13 41.065 0.00 . . . . . . A 7 PHE CB . 30601 1 50 . 1 . 1 8 8 PHE H H 1 8.347 0.00 . . . . . . A 8 PHE H . 30601 1 51 . 1 . 1 8 8 PHE HA H 1 4.304 0.00 . . . . . . A 8 PHE HA . 30601 1 52 . 1 . 1 8 8 PHE HB2 H 1 3.182 0.01 . . . . . . A 8 PHE HB2 . 30601 1 53 . 1 . 1 8 8 PHE HD2 H 1 7.080 0.00 . . . . . . A 8 PHE HD2 . 30601 1 54 . 1 . 1 8 8 PHE HE2 H 1 7.322 0.00 . . . . . . A 8 PHE HE2 . 30601 1 55 . 1 . 1 8 8 PHE HZ H 1 7.305 0.00 . . . . . . A 8 PHE HZ . 30601 1 56 . 1 . 1 8 8 PHE CA C 13 61.396 0.00 . . . . . . A 8 PHE CA . 30601 1 57 . 1 . 1 9 9 ARG H H 1 8.881 0.00 . . . . . . A 9 ARG H . 30601 1 58 . 1 . 1 9 9 ARG HA H 1 3.863 0.04 . . . . . . A 9 ARG HA . 30601 1 59 . 1 . 1 9 9 ARG HB2 H 1 1.825 0.00 . . . . . . A 9 ARG HB2 . 30601 1 60 . 1 . 1 9 9 ARG HB3 H 1 1.667 0.00 . . . . . . A 9 ARG HB3 . 30601 1 61 . 1 . 1 9 9 ARG HG2 H 1 1.585 0.00 . . . . . . A 9 ARG HG2 . 30601 1 62 . 1 . 1 9 9 ARG HD2 H 1 3.208 0.00 . . . . . . A 9 ARG HD2 . 30601 1 63 . 1 . 1 9 9 ARG HE H 1 7.624 0.00 . . . . . . A 9 ARG HE . 30601 1 64 . 1 . 1 9 9 ARG CA C 13 59.364 0.00 . . . . . . A 9 ARG CA . 30601 1 65 . 1 . 1 10 10 GLN H H 1 8.137 0.00 . . . . . . A 10 GLN H . 30601 1 66 . 1 . 1 10 10 GLN HA H 1 3.974 0.00 . . . . . . A 10 GLN HA . 30601 1 67 . 1 . 1 10 10 GLN HB2 H 1 1.843 0.00 . . . . . . A 10 GLN HB2 . 30601 1 68 . 1 . 1 10 10 GLN HB3 H 1 1.745 0.00 . . . . . . A 10 GLN HB3 . 30601 1 69 . 1 . 1 10 10 GLN HG2 H 1 2.434 0.00 . . . . . . A 10 GLN HG2 . 30601 1 70 . 1 . 1 10 10 GLN HG3 H 1 2.040 0.00 . . . . . . A 10 GLN HG3 . 30601 1 71 . 1 . 1 11 11 PHE H H 1 7.604 0.00 . . . . . . A 11 PHE H . 30601 1 72 . 1 . 1 11 11 PHE HA H 1 4.437 0.00 . . . . . . A 11 PHE HA . 30601 1 73 . 1 . 1 11 11 PHE HB2 H 1 3.072 0.00 . . . . . . A 11 PHE HB2 . 30601 1 74 . 1 . 1 11 11 PHE HB3 H 1 2.888 0.00 . . . . . . A 11 PHE HB3 . 30601 1 75 . 1 . 1 11 11 PHE HD2 H 1 7.193 0.00 . . . . . . A 11 PHE HD2 . 30601 1 76 . 1 . 1 11 11 PHE HE2 H 1 7.277 0.00 . . . . . . A 11 PHE HE2 . 30601 1 77 . 1 . 1 11 11 PHE CA C 13 59.549 0.00 . . . . . . A 11 PHE CA . 30601 1 78 . 1 . 1 11 11 PHE CB C 13 39.835 0.00 . . . . . . A 11 PHE CB . 30601 1 79 . 1 . 1 12 12 ILE H H 1 7.550 0.00 . . . . . . A 12 ILE H . 30601 1 80 . 1 . 1 12 12 ILE HA H 1 3.904 0.00 . . . . . . A 12 ILE HA . 30601 1 81 . 1 . 1 12 12 ILE HB H 1 1.954 0.00 . . . . . . A 12 ILE HB . 30601 1 82 . 1 . 1 12 12 ILE HG12 H 1 1.460 0.00 . . . . . . A 12 ILE HG12 . 30601 1 83 . 1 . 1 12 12 ILE HG13 H 1 1.165 0.00 . . . . . . A 12 ILE HG13 . 30601 1 84 . 1 . 1 12 12 ILE HG21 H 1 0.853 0.00 . . . . . . A 12 ILE HG21 . 30601 1 85 . 1 . 1 12 12 ILE HG22 H 1 0.853 0.00 . . . . . . A 12 ILE HG22 . 30601 1 86 . 1 . 1 12 12 ILE HG23 H 1 0.853 0.00 . . . . . . A 12 ILE HG23 . 30601 1 87 . 1 . 1 12 12 ILE HD11 H 1 0.798 0.00 . . . . . . A 12 ILE HD11 . 30601 1 88 . 1 . 1 12 12 ILE HD12 H 1 0.798 0.00 . . . . . . A 12 ILE HD12 . 30601 1 89 . 1 . 1 12 12 ILE HD13 H 1 0.798 0.00 . . . . . . A 12 ILE HD13 . 30601 1 90 . 1 . 1 12 12 ILE CA C 13 62.299 0.00 . . . . . . A 12 ILE CA . 30601 1 91 . 1 . 1 12 12 ILE CB C 13 37.890 0.00 . . . . . . A 12 ILE CB . 30601 1 92 . 1 . 1 12 12 ILE N N 15 116.787 0.00 . . . . . . A 12 ILE N . 30601 1 93 . 1 . 1 13 13 LEU H H 1 7.877 0.00 . . . . . . A 13 LEU H . 30601 1 94 . 1 . 1 13 13 LEU HA H 1 4.195 0.00 . . . . . . A 13 LEU HA . 30601 1 95 . 1 . 1 13 13 LEU HB2 H 1 1.706 0.00 . . . . . . A 13 LEU HB2 . 30601 1 96 . 1 . 1 13 13 LEU HB3 H 1 1.576 0.00 . . . . . . A 13 LEU HB3 . 30601 1 97 . 1 . 1 13 13 LEU HD11 H 1 0.905 0.00 . . . . . . A 13 LEU HD11 . 30601 1 98 . 1 . 1 13 13 LEU HD12 H 1 0.905 0.00 . . . . . . A 13 LEU HD12 . 30601 1 99 . 1 . 1 13 13 LEU HD13 H 1 0.905 0.00 . . . . . . A 13 LEU HD13 . 30601 1 100 . 1 . 1 13 13 LEU HD21 H 1 0.864 0.00 . . . . . . A 13 LEU HD21 . 30601 1 101 . 1 . 1 13 13 LEU HD22 H 1 0.864 0.00 . . . . . . A 13 LEU HD22 . 30601 1 102 . 1 . 1 13 13 LEU HD23 H 1 0.864 0.00 . . . . . . A 13 LEU HD23 . 30601 1 103 . 1 . 1 13 13 LEU CB C 13 41.963 0.00 . . . . . . A 13 LEU CB . 30601 1 104 . 1 . 1 13 13 LEU N N 15 119.045 0.00 . . . . . . A 13 LEU N . 30601 1 105 . 1 . 1 14 14 GLN H H 1 7.800 0.00 . . . . . . A 14 GLN H . 30601 1 106 . 1 . 1 14 14 GLN HA H 1 4.209 0.00 . . . . . . A 14 GLN HA . 30601 1 107 . 1 . 1 14 14 GLN HB2 H 1 2.069 0.00 . . . . . . A 14 GLN HB2 . 30601 1 108 . 1 . 1 14 14 GLN HB3 H 1 1.972 0.00 . . . . . . A 14 GLN HB3 . 30601 1 109 . 1 . 1 14 14 GLN HG2 H 1 2.303 0.00 . . . . . . A 14 GLN HG2 . 30601 1 110 . 1 . 1 14 14 GLN CA C 13 56.001 0.00 . . . . . . A 14 GLN CA . 30601 1 111 . 1 . 1 14 14 GLN CB C 13 28.920 0.00 . . . . . . A 14 GLN CB . 30601 1 112 . 1 . 1 14 14 GLN N N 15 117.833 0.00 . . . . . . A 14 GLN N . 30601 1 113 . 1 . 1 15 15 ARG H H 1 7.967 0.00 . . . . . . A 15 ARG H . 30601 1 114 . 1 . 1 15 15 ARG HA H 1 4.256 0.00 . . . . . . A 15 ARG HA . 30601 1 115 . 1 . 1 15 15 ARG HB2 H 1 1.828 0.00 . . . . . . A 15 ARG HB2 . 30601 1 116 . 1 . 1 15 15 ARG HB3 H 1 1.703 0.00 . . . . . . A 15 ARG HB3 . 30601 1 117 . 1 . 1 15 15 ARG HG2 H 1 1.570 0.00 . . . . . . A 15 ARG HG2 . 30601 1 118 . 1 . 1 15 15 ARG HD2 H 1 3.112 0.00 . . . . . . A 15 ARG HD2 . 30601 1 119 . 1 . 1 15 15 ARG HE H 1 7.442 0.00 . . . . . . A 15 ARG HE . 30601 1 120 . 1 . 1 15 15 ARG CA C 13 56.171 0.00 . . . . . . A 15 ARG CA . 30601 1 121 . 1 . 1 15 15 ARG CB C 13 30.769 0.00 . . . . . . A 15 ARG CB . 30601 1 122 . 1 . 1 15 15 ARG N N 15 120.797 0.00 . . . . . . A 15 ARG N . 30601 1 123 . 1 . 1 16 16 LYS H H 1 8.249 0.00 . . . . . . A 16 LYS H . 30601 1 124 . 1 . 1 16 16 LYS HA H 1 4.270 0.01 . . . . . . A 16 LYS HA . 30601 1 125 . 1 . 1 16 16 LYS HB2 H 1 1.847 0.00 . . . . . . A 16 LYS HB2 . 30601 1 126 . 1 . 1 16 16 LYS HB3 H 1 1.734 0.00 . . . . . . A 16 LYS HB3 . 30601 1 127 . 1 . 1 16 16 LYS HG2 H 1 1.438 0.01 . . . . . . A 16 LYS HG2 . 30601 1 128 . 1 . 1 16 16 LYS CA C 13 56.397 0.00 . . . . . . A 16 LYS CA . 30601 1 129 . 1 . 1 16 16 LYS CB C 13 33.109 0.00 . . . . . . A 16 LYS CB . 30601 1 130 . 1 . 1 16 16 LYS N N 15 122.689 0.00 . . . . . . A 16 LYS N . 30601 1 131 . 1 . 1 17 17 LYS H H 1 7.921 0.00 . . . . . . A 17 LYS H . 30601 1 132 . 1 . 1 17 17 LYS HA H 1 4.103 0.00 . . . . . . A 17 LYS HA . 30601 1 133 . 1 . 1 17 17 LYS HB2 H 1 1.790 0.00 . . . . . . A 17 LYS HB2 . 30601 1 134 . 1 . 1 17 17 LYS HB3 H 1 1.698 0.00 . . . . . . A 17 LYS HB3 . 30601 1 135 . 1 . 1 17 17 LYS HG2 H 1 1.385 0.00 . . . . . . A 17 LYS HG2 . 30601 1 136 . 1 . 1 17 17 LYS HD2 H 1 1.664 0.00 . . . . . . A 17 LYS HD2 . 30601 1 137 . 1 . 1 17 17 LYS CA C 13 57.867 0.00 . . . . . . A 17 LYS CA . 30601 1 138 . 1 . 1 17 17 LYS CB C 13 33.704 0.00 . . . . . . A 17 LYS CB . 30601 1 139 . 1 . 1 17 17 LYS N N 15 127.993 0.00 . . . . . . A 17 LYS N . 30601 1 stop_ save_