################################### # 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 27464 _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' . . . 27464 1 2 '3D HNCA' . . . 27464 1 3 '3D HN(CO)CA' . . . 27464 1 4 '3D CBCA(CO)NH' . . . 27464 1 5 '3D HNCACB' . . . 27464 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 3 3 MET H H 1 8.397 0.020 . 1 . . . . . 3 MET H . 27464 1 2 . 1 1 3 3 MET CA C 13 55.364 0.3 . 1 . . . . . 3 MET CA . 27464 1 3 . 1 1 3 3 MET CB C 13 32.460 0.3 . 1 . . . . . 3 MET CB . 27464 1 4 . 1 1 3 3 MET N N 15 119.780 0.3 . 1 . . . . . 3 MET N . 27464 1 5 . 1 1 4 4 GLY H H 1 8.259 0.020 . 1 . . . . . 4 GLY H . 27464 1 6 . 1 1 4 4 GLY CA C 13 45.159 0.3 . 1 . . . . . 4 GLY CA . 27464 1 7 . 1 1 4 4 GLY N N 15 110.134 0.3 . 1 . . . . . 4 GLY N . 27464 1 8 . 1 1 5 5 LYS H H 1 8.030 0.020 . 1 . . . . . 5 LYS H . 27464 1 9 . 1 1 5 5 LYS CA C 13 55.973 0.3 . 1 . . . . . 5 LYS CA . 27464 1 10 . 1 1 5 5 LYS CB C 13 32.712 0.3 . 1 . . . . . 5 LYS CB . 27464 1 11 . 1 1 5 5 LYS N N 15 120.423 0.3 . 1 . . . . . 5 LYS N . 27464 1 12 . 1 1 7 7 LYS H H 1 8.099 0.020 . 1 . . . . . 7 LYS H . 27464 1 13 . 1 1 7 7 LYS CA C 13 56.151 0.3 . 1 . . . . . 7 LYS CA . 27464 1 14 . 1 1 7 7 LYS CB C 13 32.664 0.3 . 1 . . . . . 7 LYS CB . 27464 1 15 . 1 1 7 7 LYS N N 15 120.713 0.3 . 1 . . . . . 7 LYS N . 27464 1 16 . 1 1 8 8 GLY H H 1 8.215 0.020 . 1 . . . . . 8 GLY H . 27464 1 17 . 1 1 8 8 GLY CA C 13 45.109 0.3 . 1 . . . . . 8 GLY CA . 27464 1 18 . 1 1 8 8 GLY N N 15 109.443 0.3 . 1 . . . . . 8 GLY N . 27464 1 19 . 1 1 9 9 LYS H H 1 7.960 0.020 . 1 . . . . . 9 LYS H . 27464 1 20 . 1 1 9 9 LYS CA C 13 56.402 0.3 . 1 . . . . . 9 LYS CA . 27464 1 21 . 1 1 9 9 LYS CB C 13 32.712 0.3 . 1 . . . . . 9 LYS CB . 27464 1 22 . 1 1 9 9 LYS N N 15 120.774 0.3 . 1 . . . . . 9 LYS N . 27464 1 23 . 1 1 10 10 TYR H H 1 8.097 0.020 . 1 . . . . . 10 TYR H . 27464 1 24 . 1 1 10 10 TYR CA C 13 57.684 0.3 . 1 . . . . . 10 TYR CA . 27464 1 25 . 1 1 10 10 TYR CB C 13 38.345 0.3 . 1 . . . . . 10 TYR CB . 27464 1 26 . 1 1 10 10 TYR N N 15 120.261 0.3 . 1 . . . . . 10 TYR N . 27464 1 27 . 1 1 11 11 GLY H H 1 8.078 0.020 . 1 . . . . . 11 GLY H . 27464 1 28 . 1 1 11 11 GLY CA C 13 45.241 0.3 . 1 . . . . . 11 GLY CA . 27464 1 29 . 1 1 11 11 GLY N N 15 110.382 0.3 . 1 . . . . . 11 GLY N . 27464 1 30 . 1 1 12 12 GLN H H 1 8.033 0.020 . 1 . . . . . 12 GLN H . 27464 1 31 . 1 1 12 12 GLN CA C 13 55.957 0.3 . 1 . . . . . 12 GLN CA . 27464 1 32 . 1 1 12 12 GLN CB C 13 28.929 0.3 . 1 . . . . . 12 GLN CB . 27464 1 33 . 1 1 12 12 GLN N N 15 119.831 0.3 . 1 . . . . . 12 GLN N . 27464 1 34 . 1 1 13 13 PHE H H 1 8.220 0.020 . 1 . . . . . 13 PHE H . 27464 1 35 . 1 1 13 13 PHE CA C 13 57.355 0.3 . 1 . . . . . 13 PHE CA . 27464 1 36 . 1 1 13 13 PHE CB C 13 39.059 0.3 . 1 . . . . . 13 PHE CB . 27464 1 37 . 1 1 13 13 PHE N N 15 120.787 0.3 . 1 . . . . . 13 PHE N . 27464 1 38 . 1 1 14 14 SER H H 1 8.059 0.020 . 1 . . . . . 14 SER H . 27464 1 39 . 1 1 14 14 SER CA C 13 58.359 0.3 . 1 . . . . . 14 SER CA . 27464 1 40 . 1 1 14 14 SER CB C 13 63.650 0.3 . 1 . . . . . 14 SER CB . 27464 1 41 . 1 1 14 14 SER N N 15 117.615 0.3 . 1 . . . . . 14 SER N . 27464 1 42 . 1 1 15 15 GLY H H 1 7.819 0.020 . 1 . . . . . 15 GLY H . 27464 1 43 . 1 1 15 15 GLY CA C 13 45.126 0.3 . 1 . . . . . 15 GLY CA . 27464 1 44 . 1 1 15 15 GLY N N 15 110.142 0.3 . 1 . . . . . 15 GLY N . 27464 1 45 . 1 1 16 16 LEU H H 1 7.851 0.020 . 1 . . . . . 16 LEU H . 27464 1 46 . 1 1 16 16 LEU CA C 13 54.755 0.3 . 1 . . . . . 16 LEU CA . 27464 1 47 . 1 1 16 16 LEU CB C 13 42.338 0.3 . 1 . . . . . 16 LEU CB . 27464 1 48 . 1 1 16 16 LEU N N 15 120.532 0.3 . 1 . . . . . 16 LEU N . 27464 1 49 . 1 1 17 17 ASN H H 1 8.353 0.020 . 1 . . . . . 17 ASN H . 27464 1 50 . 1 1 17 17 ASN CA C 13 51.216 0.3 . 1 . . . . . 17 ASN CA . 27464 1 51 . 1 1 17 17 ASN CB C 13 38.429 0.3 . 1 . . . . . 17 ASN CB . 27464 1 52 . 1 1 17 17 ASN N N 15 119.729 0.3 . 1 . . . . . 17 ASN N . 27464 1 53 . 1 1 18 18 PRO CA C 13 63.840 0.3 . 1 . . . . . 18 PRO CA . 27464 1 54 . 1 1 18 18 PRO CB C 13 31.558 0.3 . 1 . . . . . 18 PRO CB . 27464 1 55 . 1 1 19 19 GLY H H 1 8.304 0.020 . 1 . . . . . 19 GLY H . 27464 1 56 . 1 1 19 19 GLY CA C 13 45.126 0.3 . 1 . . . . . 19 GLY CA . 27464 1 57 . 1 1 19 19 GLY N N 15 108.931 0.3 . 1 . . . . . 19 GLY N . 27464 1 58 . 1 1 20 20 GLY H H 1 7.982 0.020 . 1 . . . . . 20 GLY H . 27464 1 59 . 1 1 20 20 GLY CA C 13 45.011 0.3 . 1 . . . . . 20 GLY CA . 27464 1 60 . 1 1 20 20 GLY N N 15 108.248 0.3 . 1 . . . . . 20 GLY N . 27464 1 61 . 1 1 21 21 ARG H H 1 7.924 0.020 . 1 . . . . . 21 ARG H . 27464 1 62 . 1 1 21 21 ARG CA C 13 53.754 0.3 . 1 . . . . . 21 ARG CA . 27464 1 63 . 1 1 21 21 ARG CB C 13 29.854 0.3 . 1 . . . . . 21 ARG CB . 27464 1 64 . 1 1 21 21 ARG N N 15 121.322 0.3 . 1 . . . . . 21 ARG N . 27464 1 65 . 1 1 22 22 PRO CA C 13 62.705 0.3 . 1 . . . . . 22 PRO CA . 27464 1 66 . 1 1 22 22 PRO CB C 13 31.895 0.3 . 1 . . . . . 22 PRO CB . 27464 1 67 . 1 1 23 23 ILE H H 1 8.201 0.020 . 1 . . . . . 23 ILE H . 27464 1 68 . 1 1 23 23 ILE CA C 13 60.960 0.3 . 1 . . . . . 23 ILE CA . 27464 1 69 . 1 1 23 23 ILE CB C 13 38.513 0.3 . 1 . . . . . 23 ILE CB . 27464 1 70 . 1 1 23 23 ILE N N 15 121.794 0.3 . 1 . . . . . 23 ILE N . 27464 1 71 . 1 1 24 24 THR H H 1 7.876 0.020 . 1 . . . . . 24 THR H . 27464 1 72 . 1 1 24 24 THR CB C 13 70.796 0.3 . 1 . . . . . 24 THR CB . 27464 1 73 . 1 1 24 24 THR N N 15 119.121 0.3 . 1 . . . . . 24 THR N . 27464 1 74 . 1 1 26 26 PRO CA C 13 62.705 0.3 . 1 . . . . . 26 PRO CA . 27464 1 75 . 1 1 26 26 PRO CB C 13 31.895 0.3 . 1 . . . . . 26 PRO CB . 27464 1 76 . 1 1 27 27 ARG H H 1 8.347 0.020 . 1 . . . . . 27 ARG H . 27464 1 77 . 1 1 27 27 ARG CA C 13 56.137 0.3 . 1 . . . . . 27 ARG CA . 27464 1 78 . 1 1 27 27 ARG CB C 13 30.442 0.3 . 1 . . . . . 27 ARG CB . 27464 1 79 . 1 1 27 27 ARG N N 15 121.487 0.3 . 1 . . . . . 27 ARG N . 27464 1 80 . 1 1 28 28 ASN H H 1 8.327 0.020 . 1 . . . . . 28 ASN H . 27464 1 81 . 1 1 28 28 ASN CA C 13 53.191 0.3 . 1 . . . . . 28 ASN CA . 27464 1 82 . 1 1 28 28 ASN CB C 13 38.513 0.3 . 1 . . . . . 28 ASN CB . 27464 1 83 . 1 1 28 28 ASN N N 15 119.144 0.3 . 1 . . . . . 28 ASN N . 27464 1 84 . 1 1 29 29 SER H H 1 8.167 0.020 . 1 . . . . . 29 SER H . 27464 1 85 . 1 1 29 29 SER CA C 13 58.392 0.3 . 1 . . . . . 29 SER CA . 27464 1 86 . 1 1 29 29 SER CB C 13 63.481 0.3 . 1 . . . . . 29 SER CB . 27464 1 87 . 1 1 29 29 SER N N 15 116.621 0.3 . 1 . . . . . 29 SER N . 27464 1 88 . 1 1 30 30 ALA H H 1 8.163 0.020 . 1 . . . . . 30 ALA H . 27464 1 89 . 1 1 30 30 ALA CA C 13 52.493 0.3 . 1 . . . . . 30 ALA CA . 27464 1 90 . 1 1 30 30 ALA CB C 13 19.009 0.3 . 1 . . . . . 30 ALA CB . 27464 1 91 . 1 1 30 30 ALA N N 15 125.870 0.3 . 1 . . . . . 30 ALA N . 27464 1 92 . 1 1 31 31 LYS H H 1 8.023 0.020 . 1 . . . . . 31 LYS H . 27464 1 93 . 1 1 31 31 LYS CA C 13 55.973 0.3 . 1 . . . . . 31 LYS CA . 27464 1 94 . 1 1 31 31 LYS CB C 13 32.796 0.3 . 1 . . . . . 31 LYS CB . 27464 1 95 . 1 1 31 31 LYS N N 15 120.406 0.3 . 1 . . . . . 31 LYS N . 27464 1 96 . 1 1 32 32 ALA H H 1 8.084 0.020 . 1 . . . . . 32 ALA H . 27464 1 97 . 1 1 32 32 ALA CA C 13 52.240 0.3 . 1 . . . . . 32 ALA CA . 27464 1 98 . 1 1 32 32 ALA CB C 13 19.051 0.3 . 1 . . . . . 32 ALA CB . 27464 1 99 . 1 1 32 32 ALA N N 15 125.437 0.3 . 1 . . . . . 32 ALA N . 27464 1 100 . 1 1 33 33 LYS H H 1 8.151 0.020 . 1 . . . . . 33 LYS H . 27464 1 101 . 1 1 33 33 LYS CA C 13 56.318 0.3 . 1 . . . . . 33 LYS CA . 27464 1 102 . 1 1 33 33 LYS CB C 13 32.712 0.3 . 1 . . . . . 33 LYS CB . 27464 1 103 . 1 1 33 33 LYS N N 15 121.633 0.3 . 1 . . . . . 33 LYS N . 27464 1 104 . 1 1 34 34 LYS H H 1 7.836 0.020 . 1 . . . . . 34 LYS H . 27464 1 105 . 1 1 34 34 LYS CA C 13 57.621 0.3 . 1 . . . . . 34 LYS CA . 27464 1 106 . 1 1 34 34 LYS CB C 13 33.216 0.3 . 1 . . . . . 34 LYS CB . 27464 1 107 . 1 1 34 34 LYS N N 15 128.176 0.3 . 1 . . . . . 34 LYS N . 27464 1 stop_ save_