################################### # 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 25303 _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' . . . 25303 1 2 '3D CBCA(CO)NH' . . . 25303 1 3 '3D HNCO' . . . 25303 1 4 '3D HCACO' . . . 25303 1 5 '3D HNCACB' . . . 25303 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 4 4 GLY H H 1 7.386 0.002 . 1 . . . . 4 GLY H . 25303 1 2 . 1 1 4 4 GLY N N 15 109.92 0.01 . 1 . . . . 4 GLY N . 25303 1 3 . 1 1 5 5 ILE H H 1 9.130 0.002 . 1 . . . . 5 ILE H . 25303 1 4 . 1 1 5 5 ILE N N 15 121.81 0.01 . 1 . . . . 5 ILE N . 25303 1 5 . 1 1 10 10 GLU H H 1 8.753 0.002 . 1 . . . . 10 GLU H . 25303 1 6 . 1 1 10 10 GLU N N 15 129.72 0.01 . 1 . . . . 10 GLU N . 25303 1 7 . 1 1 11 11 ALA H H 1 6.818 0.002 . 1 . . . . 11 ALA H . 25303 1 8 . 1 1 11 11 ALA N N 15 114.87 0.01 . 1 . . . . 11 ALA N . 25303 1 9 . 1 1 12 12 LEU H H 1 8.689 0.002 . 1 . . . . 12 LEU H . 25303 1 10 . 1 1 12 12 LEU N N 15 127.02 0.01 . 1 . . . . 12 LEU N . 25303 1 11 . 1 1 14 14 SER H H 1 8.405 0.002 . 1 . . . . 14 SER H . 25303 1 12 . 1 1 14 14 SER N N 15 113.73 0.01 . 1 . . . . 14 SER N . 25303 1 13 . 1 1 15 15 ASP H H 1 7.510 0.002 . 1 . . . . 15 ASP H . 25303 1 14 . 1 1 15 15 ASP N N 15 120.67 0.01 . 1 . . . . 15 ASP N . 25303 1 15 . 1 1 16 16 ILE H H 1 8.759 0.002 . 1 . . . . 16 ILE H . 25303 1 16 . 1 1 16 16 ILE N N 15 121.09 0.01 . 1 . . . . 16 ILE N . 25303 1 17 . 1 1 17 17 SER H H 1 7.806 0.002 . 1 . . . . 17 SER H . 25303 1 18 . 1 1 17 17 SER N N 15 119.56 0.01 . 1 . . . . 17 SER N . 25303 1 19 . 1 1 19 19 ASP H H 1 7.909 0.002 . 1 . . . . 19 ASP H . 25303 1 20 . 1 1 19 19 ASP N N 15 125.52 0.01 . 1 . . . . 19 ASP N . 25303 1 21 . 1 1 20 20 GLU H H 1 8.013 0.002 . 1 . . . . 20 GLU H . 25303 1 22 . 1 1 20 20 GLU N N 15 118.24 0.01 . 1 . . . . 20 GLU N . 25303 1 23 . 1 1 21 21 GLY H H 1 9.812 0.002 . 1 . . . . 21 GLY H . 25303 1 24 . 1 1 21 21 GLY N N 15 112.52 0.01 . 1 . . . . 21 GLY N . 25303 1 25 . 1 1 22 22 LYS H H 1 7.174 0.002 . 1 . . . . 22 LYS H . 25303 1 26 . 1 1 22 22 LYS N N 15 119.29 0.01 . 1 . . . . 22 LYS N . 25303 1 27 . 1 1 25 25 THR H H 1 8.625 0.002 . 1 . . . . 25 THR H . 25303 1 28 . 1 1 25 25 THR N N 15 120.16 0.01 . 1 . . . . 25 THR N . 25303 1 29 . 1 1 26 26 VAL H H 1 9.388 0.002 . 1 . . . . 26 VAL H . 25303 1 30 . 1 1 26 26 VAL N N 15 126.37 0.01 . 1 . . . . 26 VAL N . 25303 1 31 . 1 1 27 27 ALA H H 1 8.556 0.002 . 1 . . . . 27 ALA H . 25303 1 32 . 1 1 27 27 ALA N N 15 128.71 0.01 . 1 . . . . 27 ALA N . 25303 1 33 . 1 1 28 28 CYS H H 1 9.517 0.002 . 1 . . . . 28 CYS H . 25303 1 34 . 1 1 28 28 CYS N N 15 121.53 0.01 . 1 . . . . 28 CYS N . 25303 1 35 . 1 1 29 29 ALA H H 1 9.470 0.002 . 1 . . . . 29 ALA H . 25303 1 36 . 1 1 29 29 ALA N N 15 133.16 0.01 . 1 . . . . 29 ALA N . 25303 1 37 . 1 1 30 30 PHE H H 1 7.551 0.002 . 1 . . . . 30 PHE H . 25303 1 38 . 1 1 30 30 PHE N N 15 114.50 0.01 . 1 . . . . 30 PHE N . 25303 1 39 . 1 1 31 31 THR H H 1 8.478 0.002 . 1 . . . . 31 THR H . 25303 1 40 . 1 1 31 31 THR N N 15 110.17 0.01 . 1 . . . . 31 THR N . 25303 1 41 . 1 1 32 32 GLY H H 1 8.356 0.002 . 1 . . . . 32 GLY H . 25303 1 42 . 1 1 32 32 GLY N N 15 107.40 0.01 . 1 . . . . 32 GLY N . 25303 1 43 . 1 1 35 35 THR H H 1 8.581 0.002 . 1 . . . . 35 THR H . 25303 1 44 . 1 1 35 35 THR N N 15 118.82 0.01 . 1 . . . . 35 THR N . 25303 1 45 . 1 1 37 37 GLU H H 1 8.747 0.002 . 1 . . . . 37 GLU H . 25303 1 46 . 1 1 37 37 GLU N N 15 119.88 0.01 . 1 . . . . 37 GLU N . 25303 1 47 . 1 1 38 38 VAL H H 1 8.596 0.002 . 1 . . . . 38 VAL H . 25303 1 48 . 1 1 38 38 VAL N N 15 129.78 0.01 . 1 . . . . 38 VAL N . 25303 1 49 . 1 1 40 40 TRP H H 1 9.658 0.002 . 1 . . . . 40 TRP H . 25303 1 50 . 1 1 40 40 TRP N N 15 130.10 0.01 . 1 . . . . 40 TRP N . 25303 1 51 . 1 1 41 41 SER H H 1 9.415 0.002 . 1 . . . . 41 SER H . 25303 1 52 . 1 1 41 41 SER N N 15 115.04 0.01 . 1 . . . . 41 SER N . 25303 1 53 . 1 1 42 42 CYS H H 1 8.534 0.002 . 1 . . . . 42 CYS H . 25303 1 54 . 1 1 42 42 CYS N N 15 120.42 0.01 . 1 . . . . 42 CYS N . 25303 1 55 . 1 1 45 45 ARG H H 1 7.616 0.002 . 1 . . . . 45 ARG H . 25303 1 56 . 1 1 45 45 ARG N N 15 121.15 0.01 . 1 . . . . 45 ARG N . 25303 1 57 . 1 1 46 46 LYS H H 1 8.415 0.002 . 1 . . . . 46 LYS H . 25303 1 58 . 1 1 46 46 LYS N N 15 126.28 0.01 . 1 . . . . 46 LYS N . 25303 1 59 . 1 1 47 47 ILE H H 1 8.806 0.002 . 1 . . . . 47 ILE H . 25303 1 60 . 1 1 47 47 ILE N N 15 126.66 0.01 . 1 . . . . 47 ILE N . 25303 1 61 . 1 1 48 48 HIS H H 1 8.232 0.002 . 1 . . . . 48 HIS H . 25303 1 62 . 1 1 48 48 HIS N N 15 125.47 0.01 . 1 . . . . 48 HIS N . 25303 1 63 . 1 1 52 52 GLN H H 1 7.985 0.002 . 1 . . . . 52 GLN H . 25303 1 64 . 1 1 52 52 GLN N N 15 119.57 0.01 . 1 . . . . 52 GLN N . 25303 1 65 . 1 1 53 53 GLY H H 1 8.115 0.002 . 1 . . . . 53 GLY H . 25303 1 66 . 1 1 53 53 GLY N N 15 108.32 0.01 . 1 . . . . 53 GLY N . 25303 1 67 . 1 1 55 55 PHE H H 1 7.738 0.002 . 1 . . . . 55 PHE H . 25303 1 68 . 1 1 55 55 PHE N N 15 117.34 0.01 . 1 . . . . 55 PHE N . 25303 1 69 . 1 1 56 56 HIS H H 1 9.074 0.002 . 1 . . . . 56 HIS H . 25303 1 70 . 1 1 56 56 HIS N N 15 124.68 0.01 . 1 . . . . 56 HIS N . 25303 1 71 . 1 1 57 57 ILE H H 1 8.162 0.002 . 1 . . . . 57 ILE H . 25303 1 72 . 1 1 57 57 ILE N N 15 122.52 0.01 . 1 . . . . 57 ILE N . 25303 1 73 . 1 1 58 58 GLU H H 1 9.012 0.002 . 1 . . . . 58 GLU H . 25303 1 74 . 1 1 58 58 GLU N N 15 128.14 0.01 . 1 . . . . 58 GLU N . 25303 1 75 . 1 1 59 59 ASN H H 1 9.232 0.002 . 1 . . . . 59 ASN H . 25303 1 76 . 1 1 59 59 ASN N N 15 126.28 0.01 . 1 . . . . 59 ASN N . 25303 1 77 . 1 1 60 60 THR H H 1 9.312 0.002 . 1 . . . . 60 THR H . 25303 1 78 . 1 1 60 60 THR N N 15 117.12 0.01 . 1 . . . . 60 THR N . 25303 1 79 . 1 1 61 61 ASP H H 1 8.377 0.002 . 1 . . . . 61 ASP H . 25303 1 80 . 1 1 61 61 ASP N N 15 117.45 0.01 . 1 . . . . 61 ASP N . 25303 1 81 . 1 1 62 62 ASP H H 1 7.962 0.002 . 1 . . . . 62 ASP H . 25303 1 82 . 1 1 62 62 ASP N N 15 115.87 0.01 . 1 . . . . 62 ASP N . 25303 1 83 . 1 1 63 63 LEU H H 1 7.067 0.002 . 1 . . . . 63 LEU H . 25303 1 84 . 1 1 63 63 LEU N N 15 121.18 0.01 . 1 . . . . 63 LEU N . 25303 1 85 . 1 1 65 65 THR H H 1 8.574 0.002 . 1 . . . . 65 THR H . 25303 1 86 . 1 1 65 65 THR N N 15 125.28 0.01 . 1 . . . . 65 THR N . 25303 1 87 . 1 1 66 66 LEU H H 1 8.858 0.002 . 1 . . . . 66 LEU H . 25303 1 88 . 1 1 66 66 LEU N N 15 129.77 0.01 . 1 . . . . 66 LEU N . 25303 1 89 . 1 1 67 67 ILE H H 1 8.998 0.002 . 1 . . . . 67 ILE H . 25303 1 90 . 1 1 67 67 ILE N N 15 127.31 0.01 . 1 . . . . 67 ILE N . 25303 1 91 . 1 1 68 68 ILE H H 1 8.848 0.002 . 1 . . . . 68 ILE H . 25303 1 92 . 1 1 68 68 ILE N N 15 123.35 0.01 . 1 . . . . 68 ILE N . 25303 1 93 . 1 1 69 69 MET H H 1 8.276 0.002 . 1 . . . . 69 MET H . 25303 1 94 . 1 1 69 69 MET N N 15 122.61 0.01 . 1 . . . . 69 MET N . 25303 1 95 . 1 1 70 70 ASP H H 1 7.001 0.002 . 1 . . . . 70 ASP H . 25303 1 96 . 1 1 70 70 ASP N N 15 118.93 0.01 . 1 . . . . 70 ASP N . 25303 1 97 . 1 1 71 71 VAL H H 1 8.129 0.002 . 1 . . . . 71 VAL H . 25303 1 98 . 1 1 71 71 VAL N N 15 115.21 0.01 . 1 . . . . 71 VAL N . 25303 1 99 . 1 1 72 72 GLN H H 1 9.262 0.002 . 1 . . . . 72 GLN H . 25303 1 100 . 1 1 72 72 GLN N N 15 125.42 0.01 . 1 . . . . 72 GLN N . 25303 1 101 . 1 1 73 73 LYS H H 1 9.238 0.002 . 1 . . . . 73 LYS H . 25303 1 102 . 1 1 73 73 LYS N N 15 122.07 0.01 . 1 . . . . 73 LYS N . 25303 1 103 . 1 1 74 74 GLN H H 1 8.810 0.002 . 1 . . . . 74 GLN H . 25303 1 104 . 1 1 74 74 GLN N N 15 115.66 0.01 . 1 . . . . 74 GLN N . 25303 1 105 . 1 1 75 75 ASP H H 1 8.211 0.002 . 1 . . . . 75 ASP H . 25303 1 106 . 1 1 75 75 ASP N N 15 119.96 0.01 . 1 . . . . 75 ASP N . 25303 1 107 . 1 1 76 76 GLY H H 1 7.633 0.002 . 1 . . . . 76 GLY H . 25303 1 108 . 1 1 76 76 GLY N N 15 105.66 0.01 . 1 . . . . 76 GLY N . 25303 1 109 . 1 1 77 77 GLY H H 1 8.869 0.002 . 1 . . . . 77 GLY H . 25303 1 110 . 1 1 77 77 GLY N N 15 109.72 0.01 . 1 . . . . 77 GLY N . 25303 1 111 . 1 1 78 78 LEU H H 1 8.268 0.002 . 1 . . . . 78 LEU H . 25303 1 112 . 1 1 78 78 LEU N N 15 120.55 0.01 . 1 . . . . 78 LEU N . 25303 1 113 . 1 1 79 79 TYR H H 1 9.829 0.002 . 1 . . . . 79 TYR H . 25303 1 114 . 1 1 79 79 TYR N N 15 131.68 0.01 . 1 . . . . 79 TYR N . 25303 1 115 . 1 1 80 80 THR H H 1 9.287 0.002 . 1 . . . . 80 THR H . 25303 1 116 . 1 1 80 80 THR N N 15 118.21 0.01 . 1 . . . . 80 THR N . 25303 1 117 . 1 1 81 81 LEU H H 1 8.860 0.002 . 1 . . . . 81 LEU H . 25303 1 118 . 1 1 81 81 LEU N N 15 131.05 0.01 . 1 . . . . 81 LEU N . 25303 1 119 . 1 1 82 82 SER H H 1 8.942 0.002 . 1 . . . . 82 SER H . 25303 1 120 . 1 1 82 82 SER N N 15 119.86 0.01 . 1 . . . . 82 SER N . 25303 1 121 . 1 1 83 83 LEU H H 1 8.717 0.002 . 1 . . . . 83 LEU H . 25303 1 122 . 1 1 83 83 LEU N N 15 122.07 0.01 . 1 . . . . 83 LEU N . 25303 1 123 . 1 1 84 84 GLY H H 1 7.934 0.002 . 1 . . . . 84 GLY H . 25303 1 124 . 1 1 84 84 GLY N N 15 106.38 0.01 . 1 . . . . 84 GLY N . 25303 1 125 . 1 1 85 85 ASN H H 1 8.959 0.002 . 1 . . . . 85 ASN H . 25303 1 126 . 1 1 85 85 ASN N N 15 121.30 0.01 . 1 . . . . 85 ASN N . 25303 1 127 . 1 1 86 86 GLU H H 1 9.209 0.002 . 1 . . . . 86 GLU H . 25303 1 128 . 1 1 86 86 GLU N N 15 116.32 0.01 . 1 . . . . 86 GLU N . 25303 1 129 . 1 1 87 87 PHE H H 1 7.923 0.002 . 1 . . . . 87 PHE H . 25303 1 130 . 1 1 87 87 PHE N N 15 115.85 0.01 . 1 . . . . 87 PHE N . 25303 1 131 . 1 1 88 88 GLY H H 1 7.760 0.002 . 1 . . . . 88 GLY H . 25303 1 132 . 1 1 88 88 GLY N N 15 107.28 0.01 . 1 . . . . 88 GLY N . 25303 1 133 . 1 1 89 89 SER H H 1 8.458 0.002 . 1 . . . . 89 SER H . 25303 1 134 . 1 1 89 89 SER N N 15 112.41 0.01 . 1 . . . . 89 SER N . 25303 1 135 . 1 1 90 90 ASP H H 1 8.468 0.002 . 1 . . . . 90 ASP H . 25303 1 136 . 1 1 90 90 ASP N N 15 120.54 0.01 . 1 . . . . 90 ASP N . 25303 1 137 . 1 1 91 91 SER H H 1 8.202 0.002 . 1 . . . . 91 SER H . 25303 1 138 . 1 1 91 91 SER N N 15 115.49 0.01 . 1 . . . . 91 SER N . 25303 1 139 . 1 1 92 92 ALA H H 1 8.809 0.002 . 1 . . . . 92 ALA H . 25303 1 140 . 1 1 92 92 ALA N N 15 124.13 0.01 . 1 . . . . 92 ALA N . 25303 1 141 . 1 1 93 93 THR H H 1 8.305 0.002 . 1 . . . . 93 THR H . 25303 1 142 . 1 1 93 93 THR N N 15 111.35 0.01 . 1 . . . . 93 THR N . 25303 1 143 . 1 1 94 94 VAL H H 1 9.438 0.002 . 1 . . . . 94 VAL H . 25303 1 144 . 1 1 94 94 VAL N N 15 122.42 0.01 . 1 . . . . 94 VAL N . 25303 1 145 . 1 1 95 95 ASN H H 1 8.423 0.002 . 1 . . . . 95 ASN H . 25303 1 146 . 1 1 95 95 ASN N N 15 128.26 0.01 . 1 . . . . 95 ASN N . 25303 1 147 . 1 1 96 96 ILE H H 1 9.004 0.002 . 1 . . . . 96 ILE H . 25303 1 148 . 1 1 96 96 ILE N N 15 126.56 0.01 . 1 . . . . 96 ILE N . 25303 1 149 . 1 1 97 97 HIS H H 1 9.205 0.002 . 1 . . . . 97 HIS H . 25303 1 150 . 1 1 97 97 HIS N N 15 129.20 0.01 . 1 . . . . 97 HIS N . 25303 1 151 . 1 1 98 98 ILE H H 1 8.547 0.002 . 1 . . . . 98 ILE H . 25303 1 152 . 1 1 98 98 ILE N N 15 124.31 0.01 . 1 . . . . 98 ILE N . 25303 1 153 . 1 1 99 99 ARG H H 1 8.882 0.002 . 1 . . . . 99 ARG H . 25303 1 154 . 1 1 99 99 ARG N N 15 128.96 0.01 . 1 . . . . 99 ARG N . 25303 1 155 . 1 1 100 100 SER H H 1 8.440 0.002 . 1 . . . . 100 SER H . 25303 1 156 . 1 1 100 100 SER N N 15 120.02 0.01 . 1 . . . . 100 SER N . 25303 1 157 . 1 1 101 101 ILE H H 1 8.187 0.002 . 1 . . . . 101 ILE H . 25303 1 158 . 1 1 101 101 ILE N N 15 127.12 0.01 . 1 . . . . 101 ILE N . 25303 1 stop_ save_