################################### # 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 25023 _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' . . . 25023 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 SER H H 1 8.6243 . . 1 . . . . 3 SER HN . 25023 1 2 . 1 1 3 3 SER HA H 1 4.5101 . . 1 . . . . 3 SER HA . 25023 1 3 . 1 1 3 3 SER HB2 H 1 4.0057 . . 2 . . . . 3 SER HB1 . 25023 1 4 . 1 1 3 3 SER HB3 H 1 3.9083 . . 2 . . . . 3 SER HB2 . 25023 1 5 . 1 1 3 3 SER N N 15 116.7072 . . 1 . . . . 3 SER N . 25023 1 6 . 1 1 4 4 ASN H H 1 8.7600 . . 1 . . . . 4 ASN HN . 25023 1 7 . 1 1 4 4 ASN N N 15 121.2234 . . 1 . . . . 4 ASN N . 25023 1 8 . 1 1 5 5 GLU H H 1 8.3998 . . 1 . . . . 5 GLU HN . 25023 1 9 . 1 1 5 5 GLU N N 15 120.3710 . . 1 . . . . 5 GLU N . 25023 1 10 . 1 1 6 6 ASP H H 1 8.2838 . . 1 . . . . 6 ASP HN . 25023 1 11 . 1 1 6 6 ASP N N 15 120.8716 . . 1 . . . . 6 ASP N . 25023 1 12 . 1 1 7 7 VAL H H 1 8.2039 . . 1 . . . . 7 VAL HN . 25023 1 13 . 1 1 7 7 VAL N N 15 122.5982 . . 1 . . . . 7 VAL N . 25023 1 14 . 1 1 8 8 GLU H H 1 8.1680 . . 1 . . . . 8 GLU HN . 25023 1 15 . 1 1 8 8 GLU N N 15 119.9597 . . 1 . . . . 8 GLU N . 25023 1 16 . 1 1 9 9 ARG H H 1 7.9757 . . 1 . . . . 9 ARG HN . 25023 1 17 . 1 1 9 9 ARG N N 15 119.4286 . . 1 . . . . 9 ARG N . 25023 1 18 . 1 1 10 10 LEU H H 1 7.7201 . . 1 . . . . 10 LEU HN . 25023 1 19 . 1 1 10 10 LEU N N 15 120.4876 . . 1 . . . . 10 LEU N . 25023 1 20 . 1 1 11 11 LEU H H 1 8.2610 . . 1 . . . . 11 LEU HN . 25023 1 21 . 1 1 11 11 LEU N N 15 117.4404 . . 1 . . . . 11 LEU N . 25023 1 22 . 1 1 12 12 CYS H H 1 8.0259 . . 1 . . . . 12 CYS HN . 25023 1 23 . 1 1 12 12 CYS N N 15 114.8286 . . 1 . . . . 12 CYS N . 25023 1 24 . 1 1 13 13 GLN H H 1 7.7875 . . 1 . . . . 13 GLN HN . 25023 1 25 . 1 1 13 13 GLN N N 15 115.9983 . . 1 . . . . 13 GLN N . 25023 1 26 . 1 1 17 17 GLY H H 1 8.8294 . . 1 . . . . 17 GLY HN . 25023 1 27 . 1 1 17 17 GLY HA2 H 1 4.1625 . . 2 . . . . 17 GLY HA1 . 25023 1 28 . 1 1 17 17 GLY HA3 H 1 3.9409 . . 2 . . . . 17 GLY HA2 . 25023 1 29 . 1 1 17 17 GLY N N 15 107.7873 . . 1 . . . . 17 GLY N . 25023 1 30 . 1 1 19 19 ALA H H 1 8.5284 . . 1 . . . . 19 ALA HN . 25023 1 31 . 1 1 19 19 ALA N N 15 121.5781 . . 1 . . . . 19 ALA N . 25023 1 32 . 1 1 20 20 ALA H H 1 9.0988 . . 1 . . . . 20 ALA HN . 25023 1 33 . 1 1 20 20 ALA N N 15 123.6984 . . 1 . . . . 20 ALA N . 25023 1 34 . 1 1 21 21 GLU H H 1 9.0722 . . 1 . . . . 21 GLU HN . 25023 1 35 . 1 1 21 21 GLU N N 15 122.9007 . . 1 . . . . 21 GLU N . 25023 1 36 . 1 1 22 22 LEU H H 1 9.0025 . . 1 . . . . 22 LEU HN . 25023 1 37 . 1 1 22 22 LEU N N 15 130.0489 . . 1 . . . . 22 LEU N . 25023 1 38 . 1 1 23 23 GLN H H 1 8.7238 . . 1 . . . . 23 GLN HN . 25023 1 39 . 1 1 23 23 GLN N N 15 122.2125 . . 1 . . . . 23 GLN N . 25023 1 40 . 1 1 25 25 SER H H 1 7.6875 . . 1 . . . . 25 SER HN . 25023 1 41 . 1 1 25 25 SER N N 15 109.2497 . . 1 . . . . 25 SER N . 25023 1 42 . 1 1 26 26 GLY H H 1 8.3482 . . 1 . . . . 26 GLY HN . 25023 1 43 . 1 1 26 26 GLY N N 15 111.4144 . . 1 . . . . 26 GLY N . 25023 1 44 . 1 1 27 27 ALA H H 1 7.3152 . . 1 . . . . 27 ALA HN . 25023 1 45 . 1 1 27 27 ALA N N 15 120.1839 . . 1 . . . . 27 ALA N . 25023 1 46 . 1 1 28 28 CYS H H 1 7.8025 . . 1 . . . . 28 CYS HN . 25023 1 47 . 1 1 28 28 CYS N N 15 118.2426 . . 1 . . . . 28 CYS N . 25023 1 48 . 1 1 29 29 ILE H H 1 8.7023 . . 1 . . . . 29 ILE HN . 25023 1 49 . 1 1 29 29 ILE N N 15 125.0980 . . 1 . . . . 29 ILE N . 25023 1 50 . 1 1 32 32 GLY H H 1 8.1927 . . 1 . . . . 32 GLY HN . 25023 1 51 . 1 1 32 32 GLY N N 15 108.3848 . . 1 . . . . 32 GLY N . 25023 1 52 . 1 1 33 33 VAL H H 1 7.7425 . . 1 . . . . 33 VAL HN . 25023 1 53 . 1 1 33 33 VAL N N 15 118.0673 . . 1 . . . . 33 VAL N . 25023 1 54 . 1 1 34 34 LEU H H 1 8.7460 . . 1 . . . . 34 LEU HN . 25023 1 55 . 1 1 34 34 LEU N N 15 124.6163 . . 1 . . . . 34 LEU N . 25023 1 56 . 1 1 35 35 GLY H H 1 8.5968 . . 1 . . . . 35 GLY HN . 25023 1 57 . 1 1 35 35 GLY HA2 H 1 4.0174 . . 2 . . . . 35 GLY HA1 . 25023 1 58 . 1 1 35 35 GLY HA3 H 1 3.8343 . . 2 . . . . 35 GLY HA2 . 25023 1 59 . 1 1 35 35 GLY N N 15 114.1415 . . 1 . . . . 35 GLY N . 25023 1 60 . 1 1 36 36 SER H H 1 7.7654 . . 1 . . . . 36 SER HN . 25023 1 61 . 1 1 36 36 SER N N 15 113.9360 . . 1 . . . . 36 SER N . 25023 1 62 . 1 1 37 37 GLU H H 1 8.9805 . . 1 . . . . 37 GLU HN . 25023 1 63 . 1 1 37 37 GLU N N 15 120.3998 . . 1 . . . . 37 GLU N . 25023 1 64 . 1 1 38 38 ASP H H 1 8.4479 . . 1 . . . . 38 ASP HN . 25023 1 65 . 1 1 38 38 ASP N N 15 118.2392 . . 1 . . . . 38 ASP N . 25023 1 66 . 1 1 39 39 THR H H 1 7.9410 . . 1 . . . . 39 THR HN . 25023 1 67 . 1 1 39 39 THR N N 15 113.5651 . . 1 . . . . 39 THR N . 25023 1 68 . 1 1 40 40 TRP H H 1 8.0191 . . 1 . . . . 40 TRP HN . 25023 1 69 . 1 1 40 40 TRP N N 15 123.5091 . . 1 . . . . 40 TRP N . 25023 1 70 . 1 1 41 41 ARG H H 1 8.6429 . . 1 . . . . 41 ARG HN . 25023 1 71 . 1 1 41 41 ARG N N 15 127.7941 . . 1 . . . . 41 ARG N . 25023 1 72 . 1 1 42 42 ARG H H 1 9.5292 . . 1 . . . . 42 ARG HN . 25023 1 73 . 1 1 42 42 ARG N N 15 129.3446 . . 1 . . . . 42 ARG N . 25023 1 74 . 1 1 43 43 LEU H H 1 8.9080 . . 1 . . . . 43 LEU HN . 25023 1 75 . 1 1 43 43 LEU N N 15 123.8753 . . 1 . . . . 43 LEU N . 25023 1 76 . 1 1 52 52 ALA H H 1 8.3917 . . 1 . . . . 52 ALA HN . 25023 1 77 . 1 1 52 52 ALA N N 15 128.3591 . . 1 . . . . 52 ALA N . 25023 1 78 . 1 1 53 53 LEU H H 1 8.5561 . . 1 . . . . 53 LEU HN . 25023 1 79 . 1 1 53 53 LEU N N 15 117.3777 . . 1 . . . . 53 LEU N . 25023 1 80 . 1 1 54 54 HIS H H 1 7.1077 . . 1 . . . . 54 HIS HN . 25023 1 81 . 1 1 54 54 HIS N N 15 115.6167 . . 1 . . . . 54 HIS N . 25023 1 82 . 1 1 55 55 GLY H H 1 9.4243 . . 1 . . . . 55 GLY HN . 25023 1 83 . 1 1 55 55 GLY N N 15 112.6231 . . 1 . . . . 55 GLY N . 25023 1 84 . 1 1 56 56 PHE N N 15 116.3871 . . 1 . . . . 56 PHE N . 25023 1 85 . 1 1 57 57 GLN H H 1 8.7260 . . 1 . . . . 57 GLN HN . 25023 1 86 . 1 1 57 57 GLN N N 15 117.4346 . . 1 . . . . 57 GLN N . 25023 1 87 . 1 1 58 58 LEU H H 1 9.3310 . . 1 . . . . 58 LEU HN . 25023 1 88 . 1 1 58 58 LEU N N 15 126.8923 . . 1 . . . . 58 LEU N . 25023 1 89 . 1 1 59 59 TYR H H 1 9.9369 . . 1 . . . . 59 TYR HN . 25023 1 90 . 1 1 59 59 TYR N N 15 127.4224 . . 1 . . . . 59 TYR N . 25023 1 91 . 1 1 60 60 VAL H H 1 9.4336 . . 1 . . . . 60 VAL HN . 25023 1 92 . 1 1 60 60 VAL N N 15 122.6276 . . 1 . . . . 60 VAL N . 25023 1 93 . 1 1 61 61 GLN H H 1 8.9017 . . 1 . . . . 61 GLN HN . 25023 1 94 . 1 1 61 61 GLN N N 15 129.5142 . . 1 . . . . 61 GLN N . 25023 1 95 . 1 1 62 62 GLU H H 1 8.7261 . . 1 . . . . 62 GLU HN . 25023 1 96 . 1 1 62 62 GLU N N 15 130.0167 . . 1 . . . . 62 GLU N . 25023 1 97 . 1 1 63 63 SER H H 1 8.8288 . . 1 . . . . 63 SER HN . 25023 1 98 . 1 1 63 63 SER N N 15 118.7002 . . 1 . . . . 63 SER N . 25023 1 99 . 1 1 64 64 LEU H H 1 8.3068 . . 1 . . . . 64 LEU HN . 25023 1 100 . 1 1 64 64 LEU N N 15 119.6291 . . 1 . . . . 64 LEU N . 25023 1 101 . 1 1 65 65 GLU H H 1 7.8845 . . 1 . . . . 65 GLU HN . 25023 1 102 . 1 1 65 65 GLU N N 15 118.6953 . . 1 . . . . 65 GLU N . 25023 1 103 . 1 1 66 66 TYR H H 1 8.8954 . . 1 . . . . 66 TYR HN . 25023 1 104 . 1 1 66 66 TYR N N 15 120.4057 . . 1 . . . . 66 TYR N . 25023 1 105 . 1 1 67 67 LYS H H 1 8.2930 . . 1 . . . . 67 LYS HN . 25023 1 106 . 1 1 67 67 LYS N N 15 114.3009 . . 1 . . . . 67 LYS N . 25023 1 107 . 1 1 71 71 SER H H 1 8.8223 . . 1 . . . . 71 SER HN . 25023 1 108 . 1 1 71 71 SER N N 15 115.2197 . . 1 . . . . 71 SER N . 25023 1 109 . 1 1 72 72 ALA H H 1 7.9005 . . 1 . . . . 72 ALA HN . 25023 1 110 . 1 1 72 72 ALA N N 15 121.9788 . . 1 . . . . 72 ALA N . 25023 1 111 . 1 1 73 73 ASN H H 1 8.0321 . . 1 . . . . 73 ASN HN . 25023 1 112 . 1 1 73 73 ASN N N 15 113.6658 . . 1 . . . . 73 ASN N . 25023 1 113 . 1 1 74 74 LEU H H 1 7.9644 . . 1 . . . . 74 LEU HN . 25023 1 114 . 1 1 74 74 LEU N N 15 122.3536 . . 1 . . . . 74 LEU N . 25023 1 115 . 1 1 75 75 LYS H H 1 8.2658 . . 1 . . . . 75 LYS HN . 25023 1 116 . 1 1 75 75 LYS N N 15 124.7409 . . 1 . . . . 75 LYS N . 25023 1 117 . 1 1 76 76 LEU H H 1 8.1885 . . 1 . . . . 76 LEU HN . 25023 1 118 . 1 1 76 76 LEU N N 15 125.3478 . . 1 . . . . 76 LEU N . 25023 1 119 . 1 1 78 78 ASP H H 1 9.7372 . . 1 . . . . 78 ASP HN . 25023 1 120 . 1 1 78 78 ASP N N 15 128.2946 . . 1 . . . . 78 ASP N . 25023 1 121 . 1 1 79 79 ASP H H 1 8.2548 . . 1 . . . . 79 ASP HN . 25023 1 122 . 1 1 79 79 ASP N N 15 121.8088 . . 1 . . . . 79 ASP N . 25023 1 123 . 1 1 81 81 LEU H H 1 9.3337 . . 1 . . . . 81 LEU HN . 25023 1 124 . 1 1 81 81 LEU N N 15 123.0743 . . 1 . . . . 81 LEU N . 25023 1 125 . 1 1 82 82 LEU H H 1 8.9703 . . 1 . . . . 82 LEU HN . 25023 1 126 . 1 1 82 82 LEU N N 15 123.0312 . . 1 . . . . 82 LEU N . 25023 1 127 . 1 1 83 83 GLU H H 1 9.1270 . . 1 . . . . 83 GLU HN . 25023 1 128 . 1 1 83 83 GLU N N 15 116.4681 . . 1 . . . . 83 GLU N . 25023 1 129 . 1 1 84 84 ASP H H 1 6.7435 . . 1 . . . . 84 ASP HN . 25023 1 130 . 1 1 84 84 ASP N N 15 114.2350 . . 1 . . . . 84 ASP N . 25023 1 131 . 1 1 85 85 PHE H H 1 8.0459 . . 1 . . . . 85 PHE HN . 25023 1 132 . 1 1 85 85 PHE N N 15 120.0896 . . 1 . . . . 85 PHE N . 25023 1 133 . 1 1 91 91 LYS H H 1 7.5504 . . 1 . . . . 91 LYS HN . 25023 1 134 . 1 1 91 91 LYS N N 15 112.6414 . . 1 . . . . 91 LYS N . 25023 1 135 . 1 1 92 92 ILE H H 1 7.6173 . . 1 . . . . 92 ILE HN . 25023 1 136 . 1 1 92 92 ILE N N 15 112.3149 . . 1 . . . . 92 ILE N . 25023 1 137 . 1 1 93 93 LEU H H 1 7.3540 . . 1 . . . . 93 LEU HN . 25023 1 138 . 1 1 93 93 LEU N N 15 123.1941 . . 1 . . . . 93 LEU N . 25023 1 139 . 1 1 95 95 ALA H H 1 8.4397 . . 1 . . . . 95 ALA HN . 25023 1 140 . 1 1 95 95 ALA HA H 1 4.2380 . . 1 . . . . 95 ALA HA . 25023 1 141 . 1 1 95 95 ALA N N 15 125.1595 . . 1 . . . . 95 ALA N . 25023 1 142 . 1 1 96 96 GLN H H 1 8.5236 . . 1 . . . . 96 GLN HN . 25023 1 143 . 1 1 96 96 GLN N N 15 120.7652 . . 1 . . . . 96 GLN N . 25023 1 144 . 1 1 97 97 LYS H H 1 8.4331 . . 1 . . . . 97 LYS HN . 25023 1 145 . 1 1 97 97 LYS N N 15 123.5538 . . 1 . . . . 97 LYS N . 25023 1 146 . 1 1 98 98 ALA H H 1 8.3921 . . 1 . . . . 98 ALA HN . 25023 1 147 . 1 1 98 98 ALA N N 15 127.2371 . . 1 . . . . 98 ALA N . 25023 1 148 . 1 1 100 100 THR H H 1 8.2736 . . 1 . . . . 100 THR HN . 25023 1 149 . 1 1 100 100 THR N N 15 115.3861 . . 1 . . . . 100 THR N . 25023 1 150 . 1 1 101 101 VAL H H 1 8.1680 . . 1 . . . . 101 VAL HN . 25023 1 151 . 1 1 101 101 VAL N N 15 124.1955 . . 1 . . . . 101 VAL N . 25023 1 152 . 1 1 103 103 LYS H H 1 8.3846 . . 1 . . . . 103 LYS HN . 25023 1 153 . 1 1 103 103 LYS N N 15 122.3772 . . 1 . . . . 103 LYS N . 25023 1 154 . 1 1 104 104 GLU H H 1 7.9767 . . 1 . . . . 104 GLU HN . 25023 1 155 . 1 1 104 104 GLU N N 15 127.3056 . . 1 . . . . 104 GLU N . 25023 1 stop_ save_