################################### # 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 30593 _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' . . . 30593 1 2 '2D 1H-1H TOCSY' . . . 30593 1 3 '2D 1H-1H NOESY' . . . 30593 1 4 '2D 1H-15N HSQC' . . . 30593 1 5 '2D 1H-13C HSQC' . . . 30593 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 4.576 0.00 . . . . . . A 2 MET HA . 30593 1 2 . 1 . 1 2 2 MET HB2 H 1 2.128 0.00 . . . . . . A 2 MET HB2 . 30593 1 3 . 1 . 1 2 2 MET HG2 H 1 2.623 0.00 . . . . . . A 2 MET HG2 . 30593 1 4 . 1 . 1 2 2 MET CA C 13 55.856 0.00 . . . . . . A 2 MET CA . 30593 1 5 . 1 . 1 2 2 MET CB C 13 33.383 0.00 . . . . . . A 2 MET CB . 30593 1 6 . 1 . 1 3 3 ARG H H 1 8.804 0.00 . . . . . . A 3 ARG H . 30593 1 7 . 1 . 1 3 3 ARG HA H 1 4.415 0.00 . . . . . . A 3 ARG HA . 30593 1 8 . 1 . 1 3 3 ARG HB2 H 1 1.889 0.01 . . . . . . A 3 ARG HB2 . 30593 1 9 . 1 . 1 3 3 ARG HB3 H 1 1.858 0.00 . . . . . . A 3 ARG HB3 . 30593 1 10 . 1 . 1 3 3 ARG HG2 H 1 1.705 0.00 . . . . . . A 3 ARG HG2 . 30593 1 11 . 1 . 1 3 3 ARG HG3 H 1 1.651 0.00 . . . . . . A 3 ARG HG3 . 30593 1 12 . 1 . 1 3 3 ARG HD2 H 1 3.245 0.00 . . . . . . A 3 ARG HD2 . 30593 1 13 . 1 . 1 3 3 ARG HD3 H 1 3.195 0.00 . . . . . . A 3 ARG HD3 . 30593 1 14 . 1 . 1 3 3 ARG HE H 1 7.541 0.00 . . . . . . A 3 ARG HE . 30593 1 15 . 1 . 1 3 3 ARG CA C 13 56.822 0.00 . . . . . . A 3 ARG CA . 30593 1 16 . 1 . 1 3 3 ARG N N 15 123.814 0.00 . . . . . . A 3 ARG N . 30593 1 17 . 1 . 1 4 4 LEU H H 1 8.698 0.00 . . . . . . A 4 LEU H . 30593 1 18 . 1 . 1 4 4 LEU HA H 1 4.296 0.00 . . . . . . A 4 LEU HA . 30593 1 19 . 1 . 1 4 4 LEU HB2 H 1 1.823 0.00 . . . . . . A 4 LEU HB2 . 30593 1 20 . 1 . 1 4 4 LEU HB3 H 1 1.728 0.00 . . . . . . A 4 LEU HB3 . 30593 1 21 . 1 . 1 4 4 LEU HD11 H 1 1.002 0.00 . . . . . . A 4 LEU HD11 . 30593 1 22 . 1 . 1 4 4 LEU HD12 H 1 1.002 0.00 . . . . . . A 4 LEU HD12 . 30593 1 23 . 1 . 1 4 4 LEU HD13 H 1 1.002 0.00 . . . . . . A 4 LEU HD13 . 30593 1 24 . 1 . 1 4 4 LEU HD21 H 1 0.951 0.00 . . . . . . A 4 LEU HD21 . 30593 1 25 . 1 . 1 4 4 LEU HD22 H 1 0.951 0.00 . . . . . . A 4 LEU HD22 . 30593 1 26 . 1 . 1 4 4 LEU HD23 H 1 0.951 0.00 . . . . . . A 4 LEU HD23 . 30593 1 27 . 1 . 1 4 4 LEU CA C 13 57.005 0.00 . . . . . . A 4 LEU CA . 30593 1 28 . 1 . 1 4 4 LEU CB C 13 42.223 0.00 . . . . . . A 4 LEU CB . 30593 1 29 . 1 . 1 4 4 LEU N N 15 120.846 0.00 . . . . . . A 4 LEU N . 30593 1 30 . 1 . 1 5 5 SER H H 1 8.248 0.00 . . . . . . A 5 SER H . 30593 1 31 . 1 . 1 5 5 SER HA H 1 4.197 0.00 . . . . . . A 5 SER HA . 30593 1 32 . 1 . 1 5 5 SER HB2 H 1 3.980 0.00 . . . . . . A 5 SER HB2 . 30593 1 33 . 1 . 1 5 5 SER HB3 H 1 3.920 0.00 . . . . . . A 5 SER HB3 . 30593 1 34 . 1 . 1 5 5 SER CA C 13 60.864 0.00 . . . . . . A 5 SER CA . 30593 1 35 . 1 . 1 5 5 SER CB C 13 62.955 0.01 . . . . . . A 5 SER CB . 30593 1 36 . 1 . 1 5 5 SER N N 15 113.331 0.00 . . . . . . A 5 SER N . 30593 1 37 . 1 . 1 6 6 LYS H H 1 7.779 0.00 . . . . . . A 6 LYS H . 30593 1 38 . 1 . 1 6 6 LYS HA H 1 4.053 0.00 . . . . . . A 6 LYS HA . 30593 1 39 . 1 . 1 6 6 LYS HB2 H 1 1.641 0.00 . . . . . . A 6 LYS HB2 . 30593 1 40 . 1 . 1 6 6 LYS HB3 H 1 1.574 0.01 . . . . . . A 6 LYS HB3 . 30593 1 41 . 1 . 1 6 6 LYS HG2 H 1 1.028 0.00 . . . . . . A 6 LYS HG2 . 30593 1 42 . 1 . 1 6 6 LYS HD2 H 1 1.129 0.00 . . . . . . A 6 LYS HD2 . 30593 1 43 . 1 . 1 6 6 LYS CA C 13 57.866 0.00 . . . . . . A 6 LYS CA . 30593 1 44 . 1 . 1 6 6 LYS CB C 13 32.044 0.00 . . . . . . A 6 LYS CB . 30593 1 45 . 1 . 1 6 6 LYS N N 15 119.727 0.00 . . . . . . A 6 LYS N . 30593 1 46 . 1 . 1 7 7 PHE H H 1 7.715 0.00 . . . . . . A 7 PHE H . 30593 1 47 . 1 . 1 7 7 PHE HA H 1 4.402 0.00 . . . . . . A 7 PHE HA . 30593 1 48 . 1 . 1 7 7 PHE HB2 H 1 2.960 0.00 . . . . . . A 7 PHE HB2 . 30593 1 49 . 1 . 1 7 7 PHE HB3 H 1 2.825 0.01 . . . . . . A 7 PHE HB3 . 30593 1 50 . 1 . 1 7 7 PHE HE2 H 1 7.232 0.00 . . . . . . A 7 PHE HE2 . 30593 1 51 . 1 . 1 7 7 PHE HZ H 1 7.127 0.00 . . . . . . A 7 PHE HZ . 30593 1 52 . 1 . 1 7 7 PHE CB C 13 42.011 0.00 . . . . . . A 7 PHE CB . 30593 1 53 . 1 . 1 7 7 PHE N N 15 116.933 0.00 . . . . . . A 7 PHE N . 30593 1 54 . 1 . 1 8 8 PHE H H 1 7.696 0.00 . . . . . . A 8 PHE H . 30593 1 55 . 1 . 1 8 8 PHE HA H 1 4.401 0.00 . . . . . . A 8 PHE HA . 30593 1 56 . 1 . 1 8 8 PHE HB2 H 1 3.167 0.00 . . . . . . A 8 PHE HB2 . 30593 1 57 . 1 . 1 8 8 PHE HB3 H 1 2.919 0.00 . . . . . . A 8 PHE HB3 . 30593 1 58 . 1 . 1 8 8 PHE HE2 H 1 7.250 0.00 . . . . . . A 8 PHE HE2 . 30593 1 59 . 1 . 1 8 8 PHE HZ H 1 7.206 0.00 . . . . . . A 8 PHE HZ . 30593 1 60 . 1 . 1 8 8 PHE CA C 13 59.213 0.00 . . . . . . A 8 PHE CA . 30593 1 61 . 1 . 1 8 8 PHE N N 15 116.172 0.00 . . . . . . A 8 PHE N . 30593 1 62 . 1 . 1 9 9 ARG H H 1 8.051 0.00 . . . . . . A 9 ARG H . 30593 1 63 . 1 . 1 9 9 ARG HA H 1 4.395 0.00 . . . . . . A 9 ARG HA . 30593 1 64 . 1 . 1 9 9 ARG HB2 H 1 1.842 0.00 . . . . . . A 9 ARG HB2 . 30593 1 65 . 1 . 1 9 9 ARG HB3 H 1 1.713 0.00 . . . . . . A 9 ARG HB3 . 30593 1 66 . 1 . 1 9 9 ARG HG2 H 1 1.613 0.00 . . . . . . A 9 ARG HG2 . 30593 1 67 . 1 . 1 9 9 ARG HG3 H 1 1.563 0.00 . . . . . . A 9 ARG HG3 . 30593 1 68 . 1 . 1 9 9 ARG HD2 H 1 3.176 0.00 . . . . . . A 9 ARG HD2 . 30593 1 69 . 1 . 1 9 9 ARG HE H 1 7.332 0.00 . . . . . . A 9 ARG HE . 30593 1 70 . 1 . 1 9 9 ARG CA C 13 55.344 0.00 . . . . . . A 9 ARG CA . 30593 1 71 . 1 . 1 9 9 ARG N N 15 118.642 0.00 . . . . . . A 9 ARG N . 30593 1 72 . 1 . 1 10 10 ASN H H 1 8.413 0.00 . . . . . . A 10 ASN H . 30593 1 73 . 1 . 1 11 11 PHE H H 1 7.994 0.00 . . . . . . A 11 PHE H . 30593 1 74 . 1 . 1 11 11 PHE HA H 1 4.932 0.00 . . . . . . A 11 PHE HA . 30593 1 75 . 1 . 1 11 11 PHE HB2 H 1 3.477 0.00 . . . . . . A 11 PHE HB2 . 30593 1 76 . 1 . 1 11 11 PHE HB3 H 1 3.162 0.00 . . . . . . A 11 PHE HB3 . 30593 1 77 . 1 . 1 11 11 PHE HE2 H 1 7.164 0.00 . . . . . . A 11 PHE HE2 . 30593 1 78 . 1 . 1 11 11 PHE CB C 13 36.197 0.00 . . . . . . A 11 PHE CB . 30593 1 79 . 1 . 1 11 11 PHE N N 15 117.684 0.00 . . . . . . A 11 PHE N . 30593 1 80 . 1 . 1 12 12 ILE H H 1 7.993 0.00 . . . . . . A 12 ILE H . 30593 1 81 . 1 . 1 12 12 ILE HA H 1 4.224 0.00 . . . . . . A 12 ILE HA . 30593 1 82 . 1 . 1 12 12 ILE HB H 1 1.917 0.00 . . . . . . A 12 ILE HB . 30593 1 83 . 1 . 1 12 12 ILE HG12 H 1 1.388 0.00 . . . . . . A 12 ILE HG12 . 30593 1 84 . 1 . 1 12 12 ILE HG13 H 1 1.026 0.00 . . . . . . A 12 ILE HG13 . 30593 1 85 . 1 . 1 12 12 ILE HG21 H 1 0.857 0.00 . . . . . . A 12 ILE HG21 . 30593 1 86 . 1 . 1 12 12 ILE HG22 H 1 0.857 0.00 . . . . . . A 12 ILE HG22 . 30593 1 87 . 1 . 1 12 12 ILE HG23 H 1 0.857 0.00 . . . . . . A 12 ILE HG23 . 30593 1 88 . 1 . 1 12 12 ILE HD11 H 1 0.822 0.00 . . . . . . A 12 ILE HD11 . 30593 1 89 . 1 . 1 12 12 ILE HD12 H 1 0.822 0.00 . . . . . . A 12 ILE HD12 . 30593 1 90 . 1 . 1 12 12 ILE HD13 H 1 0.822 0.00 . . . . . . A 12 ILE HD13 . 30593 1 91 . 1 . 1 12 12 ILE CA C 13 61.543 0.00 . . . . . . A 12 ILE CA . 30593 1 92 . 1 . 1 13 13 LEU H H 1 8.423 0.00 . . . . . . A 13 LEU H . 30593 1 93 . 1 . 1 13 13 LEU HA H 1 4.224 0.00 . . . . . . A 13 LEU HA . 30593 1 94 . 1 . 1 13 13 LEU HB2 H 1 1.668 0.00 . . . . . . A 13 LEU HB2 . 30593 1 95 . 1 . 1 13 13 LEU HB3 H 1 1.639 0.03 . . . . . . A 13 LEU HB3 . 30593 1 96 . 1 . 1 13 13 LEU HD11 H 1 0.899 0.00 . . . . . . A 13 LEU HD11 . 30593 1 97 . 1 . 1 13 13 LEU HD12 H 1 0.899 0.00 . . . . . . A 13 LEU HD12 . 30593 1 98 . 1 . 1 13 13 LEU HD13 H 1 0.899 0.00 . . . . . . A 13 LEU HD13 . 30593 1 99 . 1 . 1 13 13 LEU HD21 H 1 0.845 0.00 . . . . . . A 13 LEU HD21 . 30593 1 100 . 1 . 1 13 13 LEU HD22 H 1 0.845 0.00 . . . . . . A 13 LEU HD22 . 30593 1 101 . 1 . 1 13 13 LEU HD23 H 1 0.845 0.00 . . . . . . A 13 LEU HD23 . 30593 1 102 . 1 . 1 13 13 LEU CB C 13 42.238 0.00 . . . . . . A 13 LEU CB . 30593 1 103 . 1 . 1 13 13 LEU N N 15 123.654 0.00 . . . . . . A 13 LEU N . 30593 1 104 . 1 . 1 14 14 GLN H H 1 8.203 0.00 . . . . . . A 14 GLN H . 30593 1 105 . 1 . 1 14 14 GLN HA H 1 4.349 0.01 . . . . . . A 14 GLN HA . 30593 1 106 . 1 . 1 14 14 GLN HB2 H 1 2.022 0.00 . . . . . . A 14 GLN HB2 . 30593 1 107 . 1 . 1 14 14 GLN HB3 H 1 1.910 0.00 . . . . . . A 14 GLN HB3 . 30593 1 108 . 1 . 1 14 14 GLN HG2 H 1 2.255 0.01 . . . . . . A 14 GLN HG2 . 30593 1 109 . 1 . 1 14 14 GLN CA C 13 55.594 0.00 . . . . . . A 14 GLN CA . 30593 1 110 . 1 . 1 14 14 GLN CB C 13 29.907 0.00 . . . . . . A 14 GLN CB . 30593 1 111 . 1 . 1 14 14 GLN N N 15 120.769 0.00 . . . . . . A 14 GLN N . 30593 1 112 . 1 . 1 15 15 ARG H H 1 8.413 0.00 . . . . . . A 15 ARG H . 30593 1 113 . 1 . 1 15 15 ARG HA H 1 4.365 0.00 . . . . . . A 15 ARG HA . 30593 1 114 . 1 . 1 15 15 ARG HB2 H 1 1.859 0.00 . . . . . . A 15 ARG HB2 . 30593 1 115 . 1 . 1 15 15 ARG HB3 H 1 1.736 0.00 . . . . . . A 15 ARG HB3 . 30593 1 116 . 1 . 1 15 15 ARG HG2 H 1 1.612 0.00 . . . . . . A 15 ARG HG2 . 30593 1 117 . 1 . 1 15 15 ARG HD2 H 1 3.180 0.00 . . . . . . A 15 ARG HD2 . 30593 1 118 . 1 . 1 15 15 ARG HE H 1 7.458 0.00 . . . . . . A 15 ARG HE . 30593 1 119 . 1 . 1 15 15 ARG CA C 13 55.849 0.00 . . . . . . A 15 ARG CA . 30593 1 120 . 1 . 1 15 15 ARG CB C 13 31.138 0.00 . . . . . . A 15 ARG CB . 30593 1 121 . 1 . 1 15 15 ARG N N 15 122.775 0.00 . . . . . . A 15 ARG N . 30593 1 122 . 1 . 1 16 16 LYS H H 1 8.447 0.00 . . . . . . A 16 LYS H . 30593 1 123 . 1 . 1 16 16 LYS HA H 1 4.265 0.00 . . . . . . A 16 LYS HA . 30593 1 124 . 1 . 1 16 16 LYS HB2 H 1 1.816 0.00 . . . . . . A 16 LYS HB2 . 30593 1 125 . 1 . 1 16 16 LYS HB3 H 1 1.710 0.00 . . . . . . A 16 LYS HB3 . 30593 1 126 . 1 . 1 16 16 LYS HG2 H 1 1.414 0.00 . . . . . . A 16 LYS HG2 . 30593 1 127 . 1 . 1 16 16 LYS HD2 H 1 1.654 0.00 . . . . . . A 16 LYS HD2 . 30593 1 128 . 1 . 1 16 16 LYS CA C 13 56.487 0.00 . . . . . . A 16 LYS CA . 30593 1 129 . 1 . 1 16 16 LYS CB C 13 33.198 0.00 . . . . . . A 16 LYS CB . 30593 1 130 . 1 . 1 16 16 LYS N N 15 123.404 0.00 . . . . . . A 16 LYS N . 30593 1 131 . 1 . 1 17 17 LYS H H 1 7.997 0.00 . . . . . . A 17 LYS H . 30593 1 132 . 1 . 1 17 17 LYS HA H 1 4.110 0.00 . . . . . . A 17 LYS HA . 30593 1 133 . 1 . 1 17 17 LYS HB2 H 1 1.786 0.01 . . . . . . A 17 LYS HB2 . 30593 1 134 . 1 . 1 17 17 LYS HB3 H 1 1.694 0.00 . . . . . . A 17 LYS HB3 . 30593 1 135 . 1 . 1 17 17 LYS HG2 H 1 1.385 0.00 . . . . . . A 17 LYS HG2 . 30593 1 136 . 1 . 1 17 17 LYS CA C 13 57.874 0.00 . . . . . . A 17 LYS CA . 30593 1 137 . 1 . 1 17 17 LYS CB C 13 33.722 0.00 . . . . . . A 17 LYS CB . 30593 1 138 . 1 . 1 17 17 LYS N N 15 128.486 0.00 . . . . . . A 17 LYS N . 30593 1 stop_ save_