################################### # 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 27746 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 (H)CANH' . . . 27746 1 2 '3D (H)CONH' . . . 27746 1 3 '3D (H)CACO(N)H' . . . 27746 1 4 '3D (H)COCA(N)H' . . . 27746 1 5 '2D (H)NH' . . . 27746 1 6 '3D (H)CANH' . . . 27746 1 7 '3D (H)CONH' . . . 27746 1 8 '2D (H)NH' . . . 27746 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 11 11 PHE C C 13 177.874 0.00 . 1 . . . . . 28 PHE CO . 27746 1 2 . 1 1 12 12 VAL H H 1 8.322 0.01 . 5 . . . . . 29 VAL H . 27746 1 3 . 1 1 12 12 VAL C C 13 178.066 0.07 . 5 . . . . . 29 VAL CO . 27746 1 4 . 1 1 12 12 VAL CA C 13 66.852 0.10 . 5 . . . . . 29 VAL CA . 27746 1 5 . 1 1 12 12 VAL N N 15 118.352 0.11 . 5 . . . . . 29 VAL N . 27746 1 6 . 1 1 13 13 LEU H H 1 9.078 0.04 . 5 . . . . . 30 LEU H . 27746 1 7 . 1 1 13 13 LEU C C 13 180.492 0.04 . 5 . . . . . 30 LEU CO . 27746 1 8 . 1 1 13 13 LEU CA C 13 57.686 0.00 . 5 . . . . . 30 LEU CA . 27746 1 9 . 1 1 13 13 LEU N N 15 117.752 0.02 . 5 . . . . . 30 LEU N . 27746 1 10 . 1 1 14 14 THR H H 1 8.341 0.01 . 5 . . . . . 31 THR H . 27746 1 11 . 1 1 14 14 THR C C 13 176.171 0.00 . 5 . . . . . 31 THR CO . 27746 1 12 . 1 1 14 14 THR CA C 13 68.945 0.00 . 5 . . . . . 31 THR CA . 27746 1 13 . 1 1 14 14 THR N N 15 121.284 0.01 . 5 . . . . . 31 THR N . 27746 1 14 . 1 1 15 15 ILE H H 1 8.333 0.00 . 5 . . . . . 32 ILE H . 27746 1 15 . 1 1 15 15 ILE C C 13 178.107 0.01 . 5 . . . . . 32 ILE CO . 27746 1 16 . 1 1 15 15 ILE CA C 13 66.808 0.04 . 5 . . . . . 32 ILE CA . 27746 1 17 . 1 1 15 15 ILE N N 15 117.823 0.00 . 5 . . . . . 32 ILE N . 27746 1 18 . 1 1 16 16 LEU H H 1 8.827 0.05 . 5 . . . . . 33 LEU H . 27746 1 19 . 1 1 16 16 LEU C C 13 180.422 0.05 . 5 . . . . . 33 LEU CO . 27746 1 20 . 1 1 16 16 LEU CA C 13 57.713 0.02 . 5 . . . . . 33 LEU CA . 27746 1 21 . 1 1 16 16 LEU N N 15 116.936 0.12 . 5 . . . . . 33 LEU N . 27746 1 22 . 1 1 17 17 THR H H 1 8.366 0.01 . 5 . . . . . 34 THR H . 27746 1 23 . 1 1 17 17 THR CA C 13 68.190 0.00 . 5 . . . . . 34 THR CA . 27746 1 24 . 1 1 17 17 THR N N 15 120.350 0.03 . 5 . . . . . 34 THR N . 27746 1 25 . 1 1 25 25 TYR C C 13 177.877 0.00 . 1 . . . . . 42 TYR CO . 27746 1 26 . 1 1 26 26 SER H H 1 8.444 0.01 . 1 . . . . . 43 SER H . 27746 1 27 . 1 1 26 26 SER C C 13 175.468 0.05 . 1 . . . . . 43 SER CO . 27746 1 28 . 1 1 26 26 SER CA C 13 60.179 0.15 . 1 . . . . . 43 SER CA . 27746 1 29 . 1 1 26 26 SER N N 15 118.509 0.04 . 1 . . . . . 43 SER N . 27746 1 30 . 1 1 27 27 THR H H 1 7.415 0.02 . 1 . . . . . 44 THR H . 27746 1 31 . 1 1 27 27 THR C C 13 176.140 0.03 . 1 . . . . . 44 THR CO . 27746 1 32 . 1 1 27 27 THR CA C 13 63.592 0.04 . 1 . . . . . 44 THR CA . 27746 1 33 . 1 1 27 27 THR N N 15 111.677 0.12 . 1 . . . . . 44 THR N . 27746 1 34 . 1 1 28 28 VAL H H 1 8.394 0.01 . 1 . . . . . 45 VAL H . 27746 1 35 . 1 1 28 28 VAL C C 13 177.046 0.01 . 1 . . . . . 45 VAL CO . 27746 1 36 . 1 1 28 28 VAL CA C 13 64.865 0.05 . 1 . . . . . 45 VAL CA . 27746 1 37 . 1 1 28 28 VAL N N 15 121.293 0.01 . 1 . . . . . 45 VAL N . 27746 1 38 . 1 1 29 29 GLU H H 1 6.235 0.01 . 1 . . . . . 46 GLU H . 27746 1 39 . 1 1 29 29 GLU C C 13 176.662 0.01 . 1 . . . . . 46 GLU CO . 27746 1 40 . 1 1 29 29 GLU CA C 13 55.240 0.05 . 1 . . . . . 46 GLU CA . 27746 1 41 . 1 1 29 29 GLU N N 15 111.519 0.11 . 1 . . . . . 46 GLU N . 27746 1 42 . 1 1 30 30 GLY H H 1 6.693 0.01 . 1 . . . . . 47 GLY H . 27746 1 43 . 1 1 30 30 GLY C C 13 174.202 0.03 . 1 . . . . . 47 GLY CO . 27746 1 44 . 1 1 30 30 GLY CA C 13 46.383 0.00 . 1 . . . . . 47 GLY CA . 27746 1 45 . 1 1 30 30 GLY N N 15 105.506 0.01 . 1 . . . . . 47 GLY N . 27746 1 46 . 1 1 31 31 LEU H H 1 7.490 0.01 . 1 . . . . . 48 LEU H . 27746 1 47 . 1 1 31 31 LEU C C 13 177.787 0.02 . 1 . . . . . 48 LEU CO . 27746 1 48 . 1 1 31 31 LEU CA C 13 54.189 0.02 . 1 . . . . . 48 LEU CA . 27746 1 49 . 1 1 31 31 LEU N N 15 119.474 0.03 . 1 . . . . . 48 LEU N . 27746 1 50 . 1 1 32 32 ARG H H 1 9.329 0.02 . 1 . . . . . 49 ARG H . 27746 1 51 . 1 1 32 32 ARG C C 13 176.609 0.00 . 1 . . . . . 49 ARG CO . 27746 1 52 . 1 1 32 32 ARG CA C 13 55.032 0.01 . 1 . . . . . 49 ARG CA . 27746 1 53 . 1 1 32 32 ARG N N 15 121.555 0.02 . 1 . . . . . 49 ARG N . 27746 1 54 . 1 1 33 33 PRO C C 13 177.555 0.01 . 1 . . . . . 50 PRO CO . 27746 1 55 . 1 1 33 33 PRO CA C 13 66.531 0.00 . 1 . . . . . 50 PRO CA . 27746 1 56 . 1 1 34 34 ILE H H 1 8.824 0.01 . 1 . . . . . 51 ILE H . 27746 1 57 . 1 1 34 34 ILE C C 13 176.029 0.01 . 1 . . . . . 51 ILE CO . 27746 1 58 . 1 1 34 34 ILE CA C 13 63.722 0.01 . 1 . . . . . 51 ILE CA . 27746 1 59 . 1 1 34 34 ILE N N 15 114.095 0.01 . 1 . . . . . 51 ILE N . 27746 1 60 . 1 1 35 35 ASP H H 1 6.506 0.01 . 1 . . . . . 52 ASP H . 27746 1 61 . 1 1 35 35 ASP C C 13 177.301 0.00 . 1 . . . . . 52 ASP CO . 27746 1 62 . 1 1 35 35 ASP CA C 13 56.813 0.02 . 1 . . . . . 52 ASP CA . 27746 1 63 . 1 1 35 35 ASP N N 15 121.994 0.01 . 1 . . . . . 52 ASP N . 27746 1 64 . 1 1 45 45 THR C C 13 176.660 0.03 . 1 . . . . . 62 THR CO . 27746 1 65 . 1 1 46 46 THR H H 1 7.600 0.00 . 1 . . . . . 63 THR H . 27746 1 66 . 1 1 46 46 THR C C 13 172.680 0.03 . 1 . . . . . 63 THR CO . 27746 1 67 . 1 1 46 46 THR CA C 13 63.070 0.00 . 1 . . . . . 63 THR CA . 27746 1 68 . 1 1 46 46 THR N N 15 110.320 0.00 . 1 . . . . . 63 THR N . 27746 1 69 . 1 1 47 47 VAL H H 1 7.240 0.00 . 1 . . . . . 64 VAL H . 27746 1 70 . 1 1 47 47 VAL C C 13 179.808 0.03 . 1 . . . . . 64 VAL CO . 27746 1 71 . 1 1 47 47 VAL CA C 13 65.742 0.00 . 1 . . . . . 64 VAL CA . 27746 1 72 . 1 1 47 47 VAL N N 15 122.320 0.00 . 1 . . . . . 64 VAL N . 27746 1 73 . 1 1 48 48 GLY H H 1 7.711 0.01 . 1 . . . . . 65 GLY H . 27746 1 74 . 1 1 48 48 GLY C C 13 175.211 0.04 . 1 . . . . . 65 GLY CO . 27746 1 75 . 1 1 48 48 GLY CA C 13 47.868 0.05 . 1 . . . . . 65 GLY CA . 27746 1 76 . 1 1 48 48 GLY N N 15 103.168 0.07 . 1 . . . . . 65 GLY N . 27746 1 77 . 1 1 49 49 TYR H H 1 6.053 0.01 . 1 . . . . . 66 TYR H . 27746 1 78 . 1 1 49 49 TYR C C 13 178.469 0.02 . 1 . . . . . 66 TYR CO . 27746 1 79 . 1 1 49 49 TYR CA C 13 60.238 0.04 . 1 . . . . . 66 TYR CA . 27746 1 80 . 1 1 49 49 TYR N N 15 115.911 0.02 . 1 . . . . . 66 TYR N . 27746 1 81 . 1 1 50 50 GLY H H 1 9.891 0.03 . 1 . . . . . 67 GLY H . 27746 1 82 . 1 1 50 50 GLY C C 13 174.489 0.07 . 1 . . . . . 67 GLY CO . 27746 1 83 . 1 1 50 50 GLY CA C 13 44.519 0.05 . 1 . . . . . 67 GLY CA . 27746 1 84 . 1 1 50 50 GLY N N 15 101.965 0.02 . 1 . . . . . 67 GLY N . 27746 1 85 . 1 1 51 51 ASP H H 1 9.338 0.01 . 1 . . . . . 68 ASP H . 27746 1 86 . 1 1 51 51 ASP C C 13 176.003 0.11 . 1 . . . . . 68 ASP CO . 27746 1 87 . 1 1 51 51 ASP CA C 13 55.382 0.03 . 1 . . . . . 68 ASP CA . 27746 1 88 . 1 1 51 51 ASP N N 15 120.534 0.03 . 1 . . . . . 68 ASP N . 27746 1 89 . 1 1 52 52 PHE H H 1 7.311 0.03 . 1 . . . . . 69 PHE H . 27746 1 90 . 1 1 52 52 PHE C C 13 173.697 0.02 . 1 . . . . . 69 PHE CO . 27746 1 91 . 1 1 52 52 PHE CA C 13 56.346 0.04 . 1 . . . . . 69 PHE CA . 27746 1 92 . 1 1 52 52 PHE N N 15 115.605 0.04 . 1 . . . . . 69 PHE N . 27746 1 93 . 1 1 53 53 SER H H 1 7.825 0.01 . 1 . . . . . 70 SER H . 27746 1 94 . 1 1 53 53 SER C C 13 173.658 0.00 . 1 . . . . . 70 SER CO . 27746 1 95 . 1 1 53 53 SER CA C 13 56.591 0.04 . 1 . . . . . 70 SER CA . 27746 1 96 . 1 1 53 53 SER N N 15 112.475 0.03 . 1 . . . . . 70 SER N . 27746 1 97 . 1 1 54 54 PRO C C 13 175.791 0.02 . 1 . . . . . 71 PRO CO . 27746 1 98 . 1 1 54 54 PRO CA C 13 62.635 0.00 . 1 . . . . . 71 PRO CA . 27746 1 99 . 1 1 55 55 GLN H H 1 10.473 0.02 . 1 . . . . . 72 GLN H . 27746 1 100 . 1 1 55 55 GLN C C 13 177.806 0.01 . 1 . . . . . 72 GLN CO . 27746 1 101 . 1 1 55 55 GLN CA C 13 54.617 0.02 . 1 . . . . . 72 GLN CA . 27746 1 102 . 1 1 55 55 GLN N N 15 121.204 0.01 . 1 . . . . . 72 GLN N . 27746 1 103 . 1 1 56 56 THR H H 1 9.518 0.02 . 1 . . . . . 73 THR H . 27746 1 104 . 1 1 56 56 THR C C 13 175.168 0.02 . 1 . . . . . 73 THR CO . 27746 1 105 . 1 1 56 56 THR CA C 13 60.153 0.01 . 1 . . . . . 73 THR CA . 27746 1 106 . 1 1 56 56 THR N N 15 115.142 0.07 . 1 . . . . . 73 THR N . 27746 1 107 . 1 1 57 57 ASP H H 1 9.289 0.01 . 1 . . . . . 74 ASP H . 27746 1 108 . 1 1 57 57 ASP C C 13 178.911 0.04 . 1 . . . . . 74 ASP CO . 27746 1 109 . 1 1 57 57 ASP CA C 13 57.786 0.03 . 1 . . . . . 74 ASP CA . 27746 1 110 . 1 1 57 57 ASP N N 15 125.236 0.05 . 1 . . . . . 74 ASP N . 27746 1 111 . 1 1 58 58 PHE H H 1 9.210 0.02 . 1 . . . . . 75 PHE H . 27746 1 112 . 1 1 58 58 PHE C C 13 178.147 0.02 . 1 . . . . . 75 PHE CO . 27746 1 113 . 1 1 58 58 PHE CA C 13 58.489 0.03 . 1 . . . . . 75 PHE CA . 27746 1 114 . 1 1 58 58 PHE N N 15 119.557 0.04 . 1 . . . . . 75 PHE N . 27746 1 115 . 1 1 59 59 GLY H H 1 8.879 0.02 . 1 . . . . . 76 GLY H . 27746 1 116 . 1 1 59 59 GLY C C 13 178.568 0.02 . 1 . . . . . 76 GLY CO . 27746 1 117 . 1 1 59 59 GLY CA C 13 46.466 0.03 . 1 . . . . . 76 GLY CA . 27746 1 118 . 1 1 59 59 GLY N N 15 107.390 0.01 . 1 . . . . . 76 GLY N . 27746 1 119 . 1 1 60 60 LYS H H 1 8.916 0.01 . 1 . . . . . 77 LYS H . 27746 1 120 . 1 1 60 60 LYS C C 13 177.504 0.00 . 1 . . . . . 77 LYS CO . 27746 1 121 . 1 1 60 60 LYS CA C 13 61.066 0.03 . 1 . . . . . 77 LYS CA . 27746 1 122 . 1 1 60 60 LYS N N 15 128.127 0.01 . 1 . . . . . 77 LYS N . 27746 1 123 . 1 1 71 71 ILE C C 13 179.896 0.01 . 1 . . . . . 88 ILE CO . 27746 1 124 . 1 1 71 71 ILE CA C 13 66.106 0.00 . 1 . . . . . 88 ILE CA . 27746 1 125 . 1 1 72 72 GLY H H 1 7.597 0.03 . 1 . . . . . 89 GLY H . 27746 1 126 . 1 1 72 72 GLY C C 13 175.297 0.04 . 1 . . . . . 89 GLY CO . 27746 1 127 . 1 1 72 72 GLY CA C 13 47.968 0.12 . 1 . . . . . 89 GLY CA . 27746 1 128 . 1 1 72 72 GLY N N 15 102.499 0.08 . 1 . . . . . 89 GLY N . 27746 1 129 . 1 1 73 73 LEU H H 1 8.787 0.03 . 1 . . . . . 90 LEU H . 27746 1 130 . 1 1 73 73 LEU C C 13 178.958 0.00 . 1 . . . . . 90 LEU CO . 27746 1 131 . 1 1 73 73 LEU CA C 13 58.114 0.04 . 1 . . . . . 90 LEU CA . 27746 1 132 . 1 1 73 73 LEU N N 15 121.915 0.03 . 1 . . . . . 90 LEU N . 27746 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 27746 1 2 3 27746 1 3 4 27746 1 4 5 27746 1 5 6 27746 1 5 18 27746 1 6 7 27746 1 6 19 27746 1 7 8 27746 1 7 20 27746 1 8 9 27746 1 8 21 27746 1 9 10 27746 1 9 22 27746 1 10 11 27746 1 11 12 27746 1 11 23 27746 1 12 13 27746 1 12 24 27746 1 13 14 27746 1 14 15 27746 1 15 16 27746 1 16 17 27746 1 stop_ save_