################################### # 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 27227 _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-15N HSQC' . . . 27227 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.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 4 4 MET H H 1 8.211 . . . . . . . . 27 MET HN . 27227 1 2 . 1 1 4 4 MET N N 15 121.993 . . . . . . . . 27 MET N . 27227 1 3 . 1 1 5 5 GLU H H 1 8.396 . . . . . . . . 28 GLU HN . 27227 1 4 . 1 1 5 5 GLU N N 15 121.589 . . . . . . . . 28 GLU N . 27227 1 5 . 1 1 6 6 LYS H H 1 8.283 . . . . . . . . 29 LYS HN . 27227 1 6 . 1 1 6 6 LYS N N 15 122.025 . . . . . . . . 29 LYS N . 27227 1 7 . 1 1 7 7 LEU H H 1 8.232 . . . . . . . . 30 LEU HN . 27227 1 8 . 1 1 7 7 LEU N N 15 124.606 . . . . . . . . 30 LEU N . 27227 1 9 . 1 1 13 13 ASP H H 1 8.162 . . . . . . . . 36 ASP HN . 27227 1 10 . 1 1 13 13 ASP N N 15 120.345 . . . . . . . . 36 ASP N . 27227 1 11 . 1 1 15 15 LEU H H 1 8.105 . . . . . . . . 38 LEU HN . 27227 1 12 . 1 1 15 15 LEU N N 15 118.022 . . . . . . . . 38 LEU N . 27227 1 13 . 1 1 16 16 THR H H 1 8.276 . . . . . . . . 39 THR HN . 27227 1 14 . 1 1 16 16 THR N N 15 116.000 . . . . . . . . 39 THR N . 27227 1 15 . 1 1 23 23 ILE H H 1 7.910 . . . . . . . . 46 ILE HN . 27227 1 16 . 1 1 23 23 ILE N N 15 118.052 . . . . . . . . 46 ILE N . 27227 1 17 . 1 1 25 25 PHE H H 1 7.333 . . . . . . . . 48 PHE HN . 27227 1 18 . 1 1 25 25 PHE N N 15 112.714 . . . . . . . . 48 PHE N . 27227 1 19 . 1 1 26 26 GLY H H 1 7.505 . . . . . . . . 49 GLY HN . 27227 1 20 . 1 1 26 26 GLY N N 15 110.016 . . . . . . . . 49 GLY N . 27227 1 21 . 1 1 28 28 ASP H H 1 7.751 . . . . . . . . 51 ASP HN . 27227 1 22 . 1 1 28 28 ASP N N 15 120.549 . . . . . . . . 51 ASP N . 27227 1 23 . 1 1 30 30 ALA H H 1 8.288 . . . . . . . . 53 ALA HN . 27227 1 24 . 1 1 31 31 THR H H 1 7.657 . . . . . . . . 54 THR HN . 27227 1 25 . 1 1 31 31 THR N N 15 117.675 . . . . . . . . 54 THR N . 27227 1 26 . 1 1 33 33 ASN H H 1 8.988 . . . . . . . . 56 ASN HN . 27227 1 27 . 1 1 33 33 ASN N N 15 116.107 . . . . . . . . 56 ASN N . 27227 1 28 . 1 1 34 34 GLY H H 1 7.968 . . . . . . . . 57 GLY HN . 27227 1 29 . 1 1 34 34 GLY N N 15 108.624 . . . . . . . . 57 GLY N . 27227 1 30 . 1 1 36 36 LEU H H 1 7.965 . . . . . . . . 59 LEU HN . 27227 1 31 . 1 1 36 36 LEU N N 15 118.893 . . . . . . . . 59 LEU N . 27227 1 32 . 1 1 38 38 ILE H H 1 7.485 . . . . . . . . 61 ILE HN . 27227 1 33 . 1 1 38 38 ILE N N 15 120.006 . . . . . . . . 61 ILE N . 27227 1 34 . 1 1 39 39 MET H H 1 7.696 . . . . . . . . 62 MET HN . 27227 1 35 . 1 1 39 39 MET N N 15 117.300 . . . . . . . . 62 MET N . 27227 1 36 . 1 1 40 40 LYS H H 1 7.929 . . . . . . . . 63 LYS HN . 27227 1 37 . 1 1 40 40 LYS N N 15 121.317 . . . . . . . . 63 LYS N . 27227 1 38 . 1 1 42 42 PHE H H 1 8.600 . . . . . . . . 65 PHE HN . 27227 1 39 . 1 1 42 42 PHE N N 15 120.500 . . . . . . . . 65 PHE N . 27227 1 40 . 1 1 43 43 LYS H H 1 8.470 . . . . . . . . 66 LYS HN . 27227 1 41 . 1 1 43 43 LYS N N 15 120.597 . . . . . . . . 66 LYS N . 27227 1 42 . 1 1 44 44 SER H H 1 7.760 . . . . . . . . 67 SER HN . 27227 1 43 . 1 1 44 44 SER N N 15 112.203 . . . . . . . . 67 SER N . 27227 1 44 . 1 1 45 45 GLN H H 1 7.912 . . . . . . . . 68 GLN HN . 27227 1 45 . 1 1 45 45 GLN N N 15 115.615 . . . . . . . . 68 GLN N . 27227 1 46 . 1 1 46 46 SER H H 1 8.447 . . . . . . . . 69 SER HN . 27227 1 47 . 1 1 46 46 SER N N 15 113.871 . . . . . . . . 69 SER N . 27227 1 48 . 1 1 47 47 ILE H H 1 7.262 . . . . . . . . 70 ILE HN . 27227 1 49 . 1 1 47 47 ILE N N 15 116.419 . . . . . . . . 70 ILE N . 27227 1 50 . 1 1 48 48 ASP H H 1 7.959 . . . . . . . . 71 ASP HN . 27227 1 51 . 1 1 48 48 ASP N N 15 123.129 . . . . . . . . 71 ASP N . 27227 1 52 . 1 1 49 49 THR H H 1 8.617 . . . . . . . . 72 THR HN . 27227 1 53 . 1 1 49 49 THR N N 15 115.503 . . . . . . . . 72 THR N . 27227 1 54 . 1 1 51 51 GLY H H 1 7.997 . . . . . . . . 74 GLY HN . 27227 1 55 . 1 1 51 51 GLY N N 15 107.393 . . . . . . . . 74 GLY N . 27227 1 56 . 1 1 52 52 VAL H H 1 8.531 . . . . . . . . 75 VAL HN . 27227 1 57 . 1 1 52 52 VAL N N 15 124.827 . . . . . . . . 75 VAL N . 27227 1 58 . 1 1 53 53 ILE H H 1 7.994 . . . . . . . . 76 ILE HN . 27227 1 59 . 1 1 53 53 ILE N N 15 120.609 . . . . . . . . 76 ILE N . 27227 1 60 . 1 1 54 54 ARG H H 1 8.046 . . . . . . . . 77 ARG HN . 27227 1 61 . 1 1 54 54 ARG N N 15 120.443 . . . . . . . . 77 ARG N . 27227 1 62 . 1 1 55 55 ARG H H 1 7.917 . . . . . . . . 78 ARG HN . 27227 1 63 . 1 1 55 55 ARG N N 15 118.546 . . . . . . . . 78 ARG N . 27227 1 64 . 1 1 56 56 VAL H H 1 8.690 . . . . . . . . 79 VAL HN . 27227 1 65 . 1 1 56 56 VAL N N 15 121.492 . . . . . . . . 79 VAL N . 27227 1 66 . 1 1 57 57 SER H H 1 8.089 . . . . . . . . 80 SER HN . 27227 1 67 . 1 1 57 57 SER N N 15 114.743 . . . . . . . . 80 SER N . 27227 1 68 . 1 1 58 58 GLN H H 1 7.330 . . . . . . . . 81 GLN HN . 27227 1 69 . 1 1 58 58 GLN N N 15 118.245 . . . . . . . . 81 GLN N . 27227 1 70 . 1 1 60 60 PHE H H 1 8.282 . . . . . . . . 83 PHE HN . 27227 1 71 . 1 1 60 60 PHE N N 15 113.855 . . . . . . . . 83 PHE N . 27227 1 72 . 1 1 61 61 HIS H H 1 7.178 . . . . . . . . 84 HIS HN . 27227 1 73 . 1 1 61 61 HIS N N 15 118.492 . . . . . . . . 84 HIS N . 27227 1 74 . 1 1 63 63 HIS H H 1 8.267 . . . . . . . . 86 HIS HN . 27227 1 75 . 1 1 63 63 HIS N N 15 117.648 . . . . . . . . 86 HIS N . 27227 1 76 . 1 1 65 65 ASP H H 1 8.792 . . . . . . . . 88 ASP HN . 27227 1 77 . 1 1 65 65 ASP N N 15 115.809 . . . . . . . . 88 ASP N . 27227 1 78 . 1 1 66 66 LEU H H 1 7.859 . . . . . . . . 89 LEU HN . 27227 1 79 . 1 1 66 66 LEU N N 15 121.691 . . . . . . . . 89 LEU N . 27227 1 80 . 1 1 69 69 GLY H H 1 7.998 . . . . . . . . 92 GLY HN . 27227 1 81 . 1 1 69 69 GLY N N 15 105.865 . . . . . . . . 92 GLY N . 27227 1 82 . 1 1 72 72 ALA H H 1 7.108 . . . . . . . . 95 ALA HN . 27227 1 83 . 1 1 72 72 ALA N N 15 119.471 . . . . . . . . 95 ALA N . 27227 1 84 . 1 1 73 73 PHE H H 1 7.397 . . . . . . . . 96 PHE HN . 27227 1 85 . 1 1 73 73 PHE N N 15 115.213 . . . . . . . . 96 PHE N . 27227 1 86 . 1 1 78 78 TYR H H 1 7.825 . . . . . . . . 101 TYR HN . 27227 1 87 . 1 1 78 78 TYR N N 15 117.772 . . . . . . . . 101 TYR N . 27227 1 88 . 1 1 81 81 ASP H H 1 8.494 . . . . . . . . 104 ASP HN . 27227 1 89 . 1 1 81 81 ASP N N 15 126.268 . . . . . . . . 104 ASP N . 27227 1 90 . 1 1 82 82 ILE H H 1 8.203 . . . . . . . . 105 ILE HN . 27227 1 91 . 1 1 82 82 ILE N N 15 123.177 . . . . . . . . 105 ILE N . 27227 1 92 . 1 1 84 84 LYS H H 1 7.952 . . . . . . . . 107 LYS HN . 27227 1 93 . 1 1 84 84 LYS N N 15 126.792 . . . . . . . . 107 LYS N . 27227 1 stop_ save_