################################### # 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 30594 _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' . . . 30594 1 2 '2D 1H-1H TOCSY' . . . 30594 1 3 '2D 1H-1H NOESY' . . . 30594 1 4 '2D 1H-15N HSQC' . . . 30594 1 5 '2D 1H-13C HSQC' . . . 30594 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 4.573 0.00 . . . . . . A 2 MET HA . 30594 1 2 . 1 . 1 2 2 MET HB2 H 1 2.130 0.00 . . . . . . A 2 MET HB2 . 30594 1 3 . 1 . 1 2 2 MET HG2 H 1 2.648 0.00 . . . . . . A 2 MET HG2 . 30594 1 4 . 1 . 1 2 2 MET HG3 H 1 2.628 0.01 . . . . . . A 2 MET HG3 . 30594 1 5 . 1 . 1 2 2 MET CA C 13 55.873 0.00 . . . . . . A 2 MET CA . 30594 1 6 . 1 . 1 3 3 ARG H H 1 8.855 0.00 . . . . . . A 3 ARG H . 30594 1 7 . 1 . 1 3 3 ARG HA H 1 4.403 0.00 . . . . . . A 3 ARG HA . 30594 1 8 . 1 . 1 3 3 ARG HB2 H 1 1.876 0.00 . . . . . . A 3 ARG HB2 . 30594 1 9 . 1 . 1 3 3 ARG HB3 H 1 1.711 0.00 . . . . . . A 3 ARG HB3 . 30594 1 10 . 1 . 1 3 3 ARG HG2 H 1 1.656 0.00 . . . . . . A 3 ARG HG2 . 30594 1 11 . 1 . 1 3 3 ARG HD2 H 1 3.245 0.00 . . . . . . A 3 ARG HD2 . 30594 1 12 . 1 . 1 3 3 ARG CA C 13 56.923 0.00 . . . . . . A 3 ARG CA . 30594 1 13 . 1 . 1 3 3 ARG N N 15 123.869 0.00 . . . . . . A 3 ARG N . 30594 1 14 . 1 . 1 4 4 LEU H H 1 8.716 0.00 . . . . . . A 4 LEU H . 30594 1 15 . 1 . 1 4 4 LEU HA H 1 4.298 0.00 . . . . . . A 4 LEU HA . 30594 1 16 . 1 . 1 4 4 LEU HB2 H 1 1.819 0.00 . . . . . . A 4 LEU HB2 . 30594 1 17 . 1 . 1 4 4 LEU HB3 H 1 1.725 0.00 . . . . . . A 4 LEU HB3 . 30594 1 18 . 1 . 1 4 4 LEU HD11 H 1 0.996 0.00 . . . . . . A 4 LEU HD11 . 30594 1 19 . 1 . 1 4 4 LEU HD12 H 1 0.996 0.00 . . . . . . A 4 LEU HD12 . 30594 1 20 . 1 . 1 4 4 LEU HD13 H 1 0.996 0.00 . . . . . . A 4 LEU HD13 . 30594 1 21 . 1 . 1 4 4 LEU HD21 H 1 0.944 0.00 . . . . . . A 4 LEU HD21 . 30594 1 22 . 1 . 1 4 4 LEU HD22 H 1 0.944 0.00 . . . . . . A 4 LEU HD22 . 30594 1 23 . 1 . 1 4 4 LEU HD23 H 1 0.944 0.00 . . . . . . A 4 LEU HD23 . 30594 1 24 . 1 . 1 4 4 LEU CA C 13 56.909 0.00 . . . . . . A 4 LEU CA . 30594 1 25 . 1 . 1 4 4 LEU CB C 13 42.219 0.00 . . . . . . A 4 LEU CB . 30594 1 26 . 1 . 1 4 4 LEU N N 15 120.743 0.00 . . . . . . A 4 LEU N . 30594 1 27 . 1 . 1 5 5 SER H H 1 8.237 0.00 . . . . . . A 5 SER H . 30594 1 28 . 1 . 1 5 5 SER HA H 1 4.214 0.00 . . . . . . A 5 SER HA . 30594 1 29 . 1 . 1 5 5 SER HB2 H 1 3.979 0.00 . . . . . . A 5 SER HB2 . 30594 1 30 . 1 . 1 5 5 SER HB3 H 1 3.918 0.00 . . . . . . A 5 SER HB3 . 30594 1 31 . 1 . 1 5 5 SER CA C 13 61.529 0.00 . . . . . . A 5 SER CA . 30594 1 32 . 1 . 1 5 5 SER CB C 13 62.997 0.00 . . . . . . A 5 SER CB . 30594 1 33 . 1 . 1 5 5 SER N N 15 113.523 0.00 . . . . . . A 5 SER N . 30594 1 34 . 1 . 1 6 6 ORN H H 1 7.859 0.00 . . . . . . A 6 ORN H . 30594 1 35 . 1 . 1 6 6 ORN N N 15 119.246 0.00 . . . . . . A 6 ORN N . 30594 1 36 . 1 . 1 6 6 ORN CA C 13 57.370 0.00 . . . . . . A 6 ORN CA . 30594 1 37 . 1 . 1 6 6 ORN HA H 1 4.092 0.00 . . . . . . A 6 ORN HA . 30594 1 38 . 1 . 1 6 6 ORN HB2 H 1 1.692 0.00 . . . . . . A 6 ORN HB2 . 30594 1 39 . 1 . 1 6 6 ORN HB3 H 1 1.618 0.00 . . . . . . A 6 ORN HB3 . 30594 1 40 . 1 . 1 6 6 ORN HD2 H 1 2.859 0.01 . . . . . . A 6 ORN HD2 . 30594 1 41 . 1 . 1 6 6 ORN HG2 H 1 1.440 0.00 . . . . . . A 6 ORN HG2 . 30594 1 42 . 1 . 1 6 6 ORN HG3 H 1 1.399 0.00 . . . . . . A 6 ORN HG3 . 30594 1 43 . 1 . 1 7 7 PHE H H 1 7.778 0.00 . . . . . . A 7 PHE H . 30594 1 44 . 1 . 1 7 7 PHE HA H 1 4.417 0.00 . . . . . . A 7 PHE HA . 30594 1 45 . 1 . 1 7 7 PHE HB2 H 1 2.953 0.00 . . . . . . A 7 PHE HB2 . 30594 1 46 . 1 . 1 7 7 PHE HB3 H 1 2.835 0.00 . . . . . . A 7 PHE HB3 . 30594 1 47 . 1 . 1 7 7 PHE HD2 H 1 7.113 0.00 . . . . . . A 7 PHE HD2 . 30594 1 48 . 1 . 1 7 7 PHE HE2 H 1 7.245 0.00 . . . . . . A 7 PHE HE2 . 30594 1 49 . 1 . 1 7 7 PHE HZ H 1 7.205 0.00 . . . . . . A 7 PHE HZ . 30594 1 50 . 1 . 1 7 7 PHE CA C 13 59.141 0.00 . . . . . . A 7 PHE CA . 30594 1 51 . 1 . 1 7 7 PHE N N 15 117.221 0.00 . . . . . . A 7 PHE N . 30594 1 52 . 1 . 1 8 8 PHE H H 1 7.705 0.00 . . . . . . A 8 PHE H . 30594 1 53 . 1 . 1 8 8 PHE HA H 1 4.212 0.00 . . . . . . A 8 PHE HA . 30594 1 54 . 1 . 1 8 8 PHE HB2 H 1 3.160 0.00 . . . . . . A 8 PHE HB2 . 30594 1 55 . 1 . 1 8 8 PHE HB3 H 1 2.910 0.00 . . . . . . A 8 PHE HB3 . 30594 1 56 . 1 . 1 8 8 PHE HE2 H 1 7.248 0.00 . . . . . . A 8 PHE HE2 . 30594 1 57 . 1 . 1 8 8 PHE HZ H 1 7.208 0.00 . . . . . . A 8 PHE HZ . 30594 1 58 . 1 . 1 8 8 PHE N N 15 116.248 0.00 . . . . . . A 8 PHE N . 30594 1 59 . 1 . 1 9 9 ARG H H 1 8.093 0.00 . . . . . . A 9 ARG H . 30594 1 60 . 1 . 1 9 9 ARG HA H 1 4.389 0.00 . . . . . . A 9 ARG HA . 30594 1 61 . 1 . 1 9 9 ARG HB2 H 1 1.838 0.00 . . . . . . A 9 ARG HB2 . 30594 1 62 . 1 . 1 9 9 ARG HB3 H 1 1.707 0.00 . . . . . . A 9 ARG HB3 . 30594 1 63 . 1 . 1 9 9 ARG HG2 H 1 1.605 0.00 . . . . . . A 9 ARG HG2 . 30594 1 64 . 1 . 1 9 9 ARG HG3 H 1 1.559 0.00 . . . . . . A 9 ARG HG3 . 30594 1 65 . 1 . 1 9 9 ARG HD2 H 1 3.180 0.00 . . . . . . A 9 ARG HD2 . 30594 1 66 . 1 . 1 9 9 ARG CA C 13 55.401 0.00 . . . . . . A 9 ARG CA . 30594 1 67 . 1 . 1 9 9 ARG N N 15 118.738 0.00 . . . . . . A 9 ARG N . 30594 1 68 . 1 . 1 11 11 PHE H H 1 7.574 0.00 . . . . . . A 11 PHE H . 30594 1 69 . 1 . 1 11 11 PHE HA H 1 4.613 0.00 . . . . . . A 11 PHE HA . 30594 1 70 . 1 . 1 11 11 PHE HB2 H 1 3.199 0.00 . . . . . . A 11 PHE HB2 . 30594 1 71 . 1 . 1 11 11 PHE HB3 H 1 2.973 0.00 . . . . . . A 11 PHE HB3 . 30594 1 72 . 1 . 1 12 12 ILE H H 1 7.985 0.00 . . . . . . A 12 ILE H . 30594 1 73 . 1 . 1 12 12 ILE HA H 1 4.236 0.00 . . . . . . A 12 ILE HA . 30594 1 74 . 1 . 1 12 12 ILE HB H 1 1.918 0.00 . . . . . . A 12 ILE HB . 30594 1 75 . 1 . 1 12 12 ILE HG12 H 1 1.387 0.00 . . . . . . A 12 ILE HG12 . 30594 1 76 . 1 . 1 12 12 ILE HG13 H 1 1.022 0.00 . . . . . . A 12 ILE HG13 . 30594 1 77 . 1 . 1 12 12 ILE HG21 H 1 0.857 0.00 . . . . . . A 12 ILE HG21 . 30594 1 78 . 1 . 1 12 12 ILE HG22 H 1 0.857 0.00 . . . . . . A 12 ILE HG22 . 30594 1 79 . 1 . 1 12 12 ILE HG23 H 1 0.857 0.00 . . . . . . A 12 ILE HG23 . 30594 1 80 . 1 . 1 12 12 ILE HD11 H 1 0.821 0.00 . . . . . . A 12 ILE HD11 . 30594 1 81 . 1 . 1 12 12 ILE HD12 H 1 0.821 0.00 . . . . . . A 12 ILE HD12 . 30594 1 82 . 1 . 1 12 12 ILE HD13 H 1 0.821 0.00 . . . . . . A 12 ILE HD13 . 30594 1 83 . 1 . 1 12 12 ILE CA C 13 61.718 0.00 . . . . . . A 12 ILE CA . 30594 1 84 . 1 . 1 13 13 LEU H H 1 8.429 0.00 . . . . . . A 13 LEU H . 30594 1 85 . 1 . 1 13 13 LEU HA H 1 4.365 0.00 . . . . . . A 13 LEU HA . 30594 1 86 . 1 . 1 13 13 LEU HB2 H 1 1.662 0.00 . . . . . . A 13 LEU HB2 . 30594 1 87 . 1 . 1 13 13 LEU HB3 H 1 1.612 0.00 . . . . . . A 13 LEU HB3 . 30594 1 88 . 1 . 1 13 13 LEU HD11 H 1 0.897 0.00 . . . . . . A 13 LEU HD11 . 30594 1 89 . 1 . 1 13 13 LEU HD12 H 1 0.897 0.00 . . . . . . A 13 LEU HD12 . 30594 1 90 . 1 . 1 13 13 LEU HD13 H 1 0.897 0.00 . . . . . . A 13 LEU HD13 . 30594 1 91 . 1 . 1 13 13 LEU HD21 H 1 0.841 0.00 . . . . . . A 13 LEU HD21 . 30594 1 92 . 1 . 1 13 13 LEU HD22 H 1 0.841 0.00 . . . . . . A 13 LEU HD22 . 30594 1 93 . 1 . 1 13 13 LEU HD23 H 1 0.841 0.00 . . . . . . A 13 LEU HD23 . 30594 1 94 . 1 . 1 13 13 LEU CA C 13 55.834 0.00 . . . . . . A 13 LEU CA . 30594 1 95 . 1 . 1 13 13 LEU CB C 13 42.215 0.00 . . . . . . A 13 LEU CB . 30594 1 96 . 1 . 1 13 13 LEU N N 15 123.798 0.00 . . . . . . A 13 LEU N . 30594 1 97 . 1 . 1 14 14 GLN H H 1 8.206 0.00 . . . . . . A 14 GLN H . 30594 1 98 . 1 . 1 14 14 GLN HA H 1 4.351 0.00 . . . . . . A 14 GLN HA . 30594 1 99 . 1 . 1 14 14 GLN HB2 H 1 2.021 0.00 . . . . . . A 14 GLN HB2 . 30594 1 100 . 1 . 1 14 14 GLN HB3 H 1 1.908 0.00 . . . . . . A 14 GLN HB3 . 30594 1 101 . 1 . 1 14 14 GLN HG2 H 1 2.258 0.01 . . . . . . A 14 GLN HG2 . 30594 1 102 . 1 . 1 14 14 GLN CA C 13 55.596 0.00 . . . . . . A 14 GLN CA . 30594 1 103 . 1 . 1 14 14 GLN CB C 13 29.926 0.00 . . . . . . A 14 GLN CB . 30594 1 104 . 1 . 1 14 14 GLN N N 15 120.833 0.00 . . . . . . A 14 GLN N . 30594 1 105 . 1 . 1 15 15 ARG H H 1 8.419 0.00 . . . . . . A 15 ARG H . 30594 1 106 . 1 . 1 15 15 ARG HA H 1 4.368 0.00 . . . . . . A 15 ARG HA . 30594 1 107 . 1 . 1 15 15 ARG HB2 H 1 1.858 0.00 . . . . . . A 15 ARG HB2 . 30594 1 108 . 1 . 1 15 15 ARG HB3 H 1 1.734 0.00 . . . . . . A 15 ARG HB3 . 30594 1 109 . 1 . 1 15 15 ARG HD2 H 1 3.179 0.00 . . . . . . A 15 ARG HD2 . 30594 1 110 . 1 . 1 15 15 ARG HE H 1 7.478 0.02 . . . . . . A 15 ARG HE . 30594 1 111 . 1 . 1 15 15 ARG CA C 13 55.053 0.00 . . . . . . A 15 ARG CA . 30594 1 112 . 1 . 1 15 15 ARG N N 15 122.825 0.00 . . . . . . A 15 ARG N . 30594 1 113 . 1 . 1 16 16 LYS H H 1 8.448 0.00 . . . . . . A 16 LYS H . 30594 1 114 . 1 . 1 16 16 LYS HA H 1 4.266 0.00 . . . . . . A 16 LYS HA . 30594 1 115 . 1 . 1 16 16 LYS HB2 H 1 1.818 0.00 . . . . . . A 16 LYS HB2 . 30594 1 116 . 1 . 1 16 16 LYS HB3 H 1 1.713 0.00 . . . . . . A 16 LYS HB3 . 30594 1 117 . 1 . 1 16 16 LYS HG2 H 1 1.416 0.00 . . . . . . A 16 LYS HG2 . 30594 1 118 . 1 . 1 16 16 LYS HE2 H 1 3.184 0.00 . . . . . . A 16 LYS HE2 . 30594 1 119 . 1 . 1 16 16 LYS CA C 13 56.497 0.00 . . . . . . A 16 LYS CA . 30594 1 120 . 1 . 1 16 16 LYS CB C 13 33.190 0.00 . . . . . . A 16 LYS CB . 30594 1 121 . 1 . 1 16 16 LYS N N 15 123.412 0.00 . . . . . . A 16 LYS N . 30594 1 122 . 1 . 1 17 17 LYS H H 1 7.996 0.00 . . . . . . A 17 LYS H . 30594 1 123 . 1 . 1 17 17 LYS HA H 1 4.108 0.00 . . . . . . A 17 LYS HA . 30594 1 124 . 1 . 1 17 17 LYS HB2 H 1 1.784 0.00 . . . . . . A 17 LYS HB2 . 30594 1 125 . 1 . 1 17 17 LYS HB3 H 1 1.700 0.00 . . . . . . A 17 LYS HB3 . 30594 1 126 . 1 . 1 17 17 LYS HG2 H 1 1.386 0.00 . . . . . . A 17 LYS HG2 . 30594 1 127 . 1 . 1 17 17 LYS HE2 H 1 2.968 0.00 . . . . . . A 17 LYS HE2 . 30594 1 128 . 1 . 1 17 17 LYS CA C 13 57.888 0.00 . . . . . . A 17 LYS CA . 30594 1 129 . 1 . 1 17 17 LYS CB C 13 33.726 0.00 . . . . . . A 17 LYS CB . 30594 1 130 . 1 . 1 17 17 LYS N N 15 128.487 0.00 . . . . . . A 17 LYS N . 30594 1 stop_ save_