################################### # 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 18718 _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 '3D CBCA(CO)NH' . . . 18718 1 2 '3D HNCACB' . . . 18718 1 3 '2D 1H-15N HSQC' . . . 18718 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.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 LEU H H 1 8.509 0.100 . 1 . . . . 998 LEU HN . 18718 1 2 . 1 1 3 3 LEU N N 15 122.493 0.300 . 1 . . . . 998 LEU N . 18718 1 3 . 1 1 4 4 GLY H H 1 8.304 0.100 . 1 . . . . 999 GLY HN . 18718 1 4 . 1 1 4 4 GLY N N 15 116.368 0.300 . 1 . . . . 999 GLY N . 18718 1 5 . 1 1 5 5 SER H H 1 8.188 0.100 . 1 . . . . 1000 SER HN . 18718 1 6 . 1 1 5 5 SER N N 15 115.716 0.300 . 1 . . . . 1000 SER N . 18718 1 7 . 1 1 6 6 LYS H H 1 8.225 0.100 . 1 . . . . 1001 LYS HN . 18718 1 8 . 1 1 6 6 LYS N N 15 123.030 0.300 . 1 . . . . 1001 LYS N . 18718 1 9 . 1 1 7 7 ALA H H 1 8.191 0.100 . 1 . . . . 1002 ALA HN . 18718 1 10 . 1 1 7 7 ALA N N 15 124.520 0.300 . 1 . . . . 1002 ALA N . 18718 1 11 . 1 1 8 8 GLY H H 1 8.241 0.100 . 1 . . . . 1003 GLY HN . 18718 1 12 . 1 1 8 8 GLY N N 15 107.755 0.300 . 1 . . . . 1003 GLY N . 18718 1 13 . 1 1 9 9 PHE H H 1 7.937 0.100 . 1 . . . . 1004 PHE HN . 18718 1 14 . 1 1 9 9 PHE N N 15 120.043 0.300 . 1 . . . . 1004 PHE N . 18718 1 15 . 1 1 10 10 PHE H H 1 7.978 0.100 . 1 . . . . 1005 PHE HN . 18718 1 16 . 1 1 10 10 PHE N N 15 121.593 0.300 . 1 . . . . 1005 PHE N . 18718 1 17 . 1 1 11 11 LYS H H 1 8.072 0.100 . 1 . . . . 1006 LYS HN . 18718 1 18 . 1 1 11 11 LYS N N 15 123.010 0.300 . 1 . . . . 1006 LYS N . 18718 1 19 . 1 1 12 12 ARG H H 1 8.139 0.100 . 1 . . . . 1007 ARG HN . 18718 1 20 . 1 1 12 12 ARG N N 15 122.314 0.300 . 1 . . . . 1007 ARG N . 18718 1 21 . 1 1 13 13 GLN H H 1 8.216 0.100 . 1 . . . . 1008 GLN HN . 18718 1 22 . 1 1 13 13 GLN N N 15 121.837 0.300 . 1 . . . . 1008 GLN N . 18718 1 23 . 1 1 14 14 TYR H H 1 8.334 0.100 . 1 . . . . 1009 TYR HN . 18718 1 24 . 1 1 14 14 TYR N N 15 121.499 0.300 . 1 . . . . 1009 TYR N . 18718 1 25 . 1 1 15 15 LYS H H 1 8.196 0.100 . 1 . . . . 1010 LYS HN . 18718 1 26 . 1 1 15 15 LYS N N 15 122.870 0.300 . 1 . . . . 1010 LYS N . 18718 1 27 . 1 1 16 16 SER H H 1 8.223 0.100 . 1 . . . . 1011 SER HN . 18718 1 28 . 1 1 16 16 SER N N 15 116.942 0.300 . 1 . . . . 1011 SER N . 18718 1 29 . 1 1 17 17 ILE H H 1 8.193 0.100 . 1 . . . . 1012 ILE HN . 18718 1 30 . 1 1 17 17 ILE N N 15 122.314 0.300 . 1 . . . . 1012 ILE N . 18718 1 31 . 1 1 18 18 LEU H H 1 8.167 0.100 . 1 . . . . 1013 LEU HN . 18718 1 32 . 1 1 18 18 LEU N N 15 124.838 0.300 . 1 . . . . 1013 LEU N . 18718 1 33 . 1 1 19 19 GLN H H 1 8.241 0.100 . 1 . . . . 1014 GLN HN . 18718 1 34 . 1 1 19 19 GLN N N 15 120.942 0.300 . 1 . . . . 1014 GLN N . 18718 1 35 . 1 1 20 20 GLU H H 1 8.377 0.100 . 1 . . . . 1015 GLU HN . 18718 1 36 . 1 1 20 20 GLU N N 15 121.857 0.300 . 1 . . . . 1015 GLU N . 18718 1 37 . 1 1 21 21 GLU H H 1 8.467 0.100 . 1 . . . . 1016 GLU HN . 18718 1 38 . 1 1 21 21 GLU N N 15 121.558 0.300 . 1 . . . . 1016 GLU N . 18718 1 39 . 1 1 22 22 ASN H H 1 8.383 0.100 . 1 . . . . 1017 ASN HN . 18718 1 40 . 1 1 22 22 ASN N N 15 118.981 0.300 . 1 . . . . 1017 ASN N . 18718 1 41 . 1 1 23 23 ARG H H 1 8.165 0.100 . 1 . . . . 1018 ARG HN . 18718 1 42 . 1 1 23 23 ARG N N 15 121.300 0.300 . 1 . . . . 1018 ARG N . 18718 1 43 . 1 1 24 24 ARG H H 1 8.275 0.100 . 1 . . . . 1019 ARG HN . 18718 1 44 . 1 1 24 24 ARG N N 15 121.817 0.300 . 1 . . . . 1019 ARG N . 18718 1 45 . 1 1 25 25 ASP H H 1 8.262 0.100 . 1 . . . . 1020 ASP HN . 18718 1 46 . 1 1 25 25 ASP N N 15 120.226 0.300 . 1 . . . . 1020 ASP N . 18718 1 47 . 1 1 26 26 SER H H 1 8.078 0.100 . 1 . . . . 1021 SER HN . 18718 1 48 . 1 1 26 26 SER N N 15 115.478 0.300 . 1 . . . . 1021 SER N . 18718 1 49 . 1 1 27 27 TRP H H 1 9.064 0.100 . 1 . . . . 1022 TRP HN . 18718 1 50 . 1 1 27 27 TRP HE1 H 1 10.057 0.100 . 1 . . . . 1022 TRP HE1 . 18718 1 51 . 1 1 27 27 TRP N N 15 122.513 0.300 . 1 . . . . 1022 TRP N . 18718 1 52 . 1 1 27 27 TRP NE1 N 15 129.417 0.300 . 1 . . . . 1022 TRP NE1 . 18718 1 53 . 1 1 28 28 SER H H 1 7.953 0.100 . 1 . . . . 1023 SER HN . 18718 1 54 . 1 1 28 28 SER N N 15 116.467 0.300 . 1 . . . . 1023 SER N . 18718 1 55 . 1 1 29 29 TYR H H 1 7.889 0.100 . 1 . . . . 1024 TYR HN . 18718 1 56 . 1 1 29 29 TYR N N 15 121.790 0.300 . 1 . . . . 1024 TYR N . 18718 1 57 . 1 1 30 30 ILE H H 1 7.822 0.100 . 1 . . . . 1025 ILE HN . 18718 1 58 . 1 1 30 30 ILE N N 15 121.573 0.300 . 1 . . . . 1025 ILE N . 18718 1 59 . 1 1 31 31 ASN H H 1 8.252 0.100 . 1 . . . . 1026 ASN HN . 18718 1 60 . 1 1 31 31 ASN N N 15 121.598 0.300 . 1 . . . . 1026 ASN N . 18718 1 61 . 1 1 32 32 SER H H 1 8.095 0.100 . 1 . . . . 1027 SER HN . 18718 1 62 . 1 1 32 32 SER N N 15 116.388 0.300 . 1 . . . . 1027 SER N . 18718 1 63 . 1 1 33 33 LYS H H 1 8.375 0.100 . 1 . . . . 1028 LYS HN . 18718 1 64 . 1 1 33 33 LYS N N 15 123.116 0.300 . 1 . . . . 1028 LYS N . 18718 1 65 . 1 1 34 34 SER H H 1 8.366 0.100 . 1 . . . . 1029 SER HN . 18718 1 66 . 1 1 34 34 SER N N 15 117.321 0.300 . 1 . . . . 1029 SER N . 18718 1 67 . 1 1 35 35 ASN H H 1 8.434 0.100 . 1 . . . . 1030 ASN HN . 18718 1 68 . 1 1 35 35 ASN N N 15 120.545 0.300 . 1 . . . . 1030 ASN N . 18718 1 69 . 1 1 36 36 ASP H H 1 8.273 0.100 . 1 . . . . 1031 ASP HN . 18718 1 70 . 1 1 36 36 ASP N N 15 120.723 0.300 . 1 . . . . 1031 ASP N . 18718 1 71 . 1 1 37 37 ASP H H 1 7.857 0.100 . 1 . . . . 1032 ASP HN . 18718 1 72 . 1 1 37 37 ASP N N 15 125.753 0.300 . 1 . . . . 1032 ASP N . 18718 1 stop_ save_