################################### # 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 27359 _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' . . . 27359 1 2 '3D 1H-15N TOCSY' . . . 27359 1 3 '3D 1H-15N NOESY' . . . 27359 1 4 '2D 1H-1H TOCSY' . . . 27359 1 5 '2D 1H-1H NOESY' . . . 27359 1 6 '2D 1H-13C HSQC' . . . 27359 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 LEU H H 1 8.01 0.03 . 1 . . . . . 1 LEU H . 27359 1 2 . 1 1 3 3 LEU HA H 1 4.97 0.03 . 1 . . . . . 1 LEU HA . 27359 1 3 . 1 1 3 3 LEU N N 15 121.3 0.2 . 1 . . . . . 1 LEU N . 27359 1 4 . 1 1 4 4 PHE H H 1 9.24 0.03 . 1 . . . . . 2 PHE H . 27359 1 5 . 1 1 4 4 PHE HA H 1 5.22 0.03 . 1 . . . . . 2 PHE HA . 27359 1 6 . 1 1 4 4 PHE N N 15 124.5 0.2 . 1 . . . . . 2 PHE N . 27359 1 7 . 1 1 5 5 VAL H H 1 9.44 0.03 . 1 . . . . . 3 VAL H . 27359 1 8 . 1 1 5 5 VAL HA H 1 5.24 0.03 . 1 . . . . . 3 VAL HA . 27359 1 9 . 1 1 5 5 VAL N N 15 117.2 0.2 . 1 . . . . . 3 VAL N . 27359 1 10 . 1 1 6 6 ALA H H 1 8.37 0.03 . 1 . . . . . 4 ALA H . 27359 1 11 . 1 1 6 6 ALA HA H 1 4.67 0.03 . 1 . . . . . 4 ALA HA . 27359 1 12 . 1 1 6 6 ALA N N 15 126.7 0.2 . 1 . . . . . 4 ALA N . 27359 1 13 . 1 1 7 7 LEU H H 1 9.53 0.03 . 1 . . . . . 5 LEU H . 27359 1 14 . 1 1 7 7 LEU HA H 1 3.88 0.03 . 1 . . . . . 5 LEU HA . 27359 1 15 . 1 1 7 7 LEU N N 15 127.1 0.2 . 1 . . . . . 5 LEU N . 27359 1 16 . 1 1 8 8 TYR H H 1 6.95 0.03 . 1 . . . . . 6 TYR H . 27359 1 17 . 1 1 8 8 TYR HA H 1 4.76 0.03 . 1 . . . . . 6 TYR HA . 27359 1 18 . 1 1 8 8 TYR N N 15 111.9 0.2 . 1 . . . . . 6 TYR N . 27359 1 19 . 1 1 9 9 ASP H H 1 8.22 0.03 . 1 . . . . . 7 ASP H . 27359 1 20 . 1 1 9 9 ASP HA H 1 4.84 0.03 . 1 . . . . . 7 ASP HA . 27359 1 21 . 1 1 9 9 ASP N N 15 117.2 0.2 . 1 . . . . . 7 ASP N . 27359 1 22 . 1 1 10 10 PHE H H 1 8.93 0.03 . 1 . . . . . 8 PHE H . 27359 1 23 . 1 1 10 10 PHE HA H 1 4.98 0.03 . 1 . . . . . 8 PHE HA . 27359 1 24 . 1 1 10 10 PHE N N 15 122 0.2 . 1 . . . . . 8 PHE N . 27359 1 25 . 1 1 11 11 VAL H H 1 7.95 0.03 . 1 . . . . . 9 VAL H . 27359 1 26 . 1 1 11 11 VAL HA H 1 4.03 0.03 . 1 . . . . . 9 VAL HA . 27359 1 27 . 1 1 11 11 VAL N N 15 128.8 0.2 . 1 . . . . . 9 VAL N . 27359 1 28 . 1 1 12 12 ALA H H 1 8.33 0.03 . 1 . . . . . 10 ALA H . 27359 1 29 . 1 1 12 12 ALA HA H 1 3.79 0.03 . 1 . . . . . 10 ALA HA . 27359 1 30 . 1 1 12 12 ALA N N 15 129.7 0.2 . 1 . . . . . 10 ALA N . 27359 1 31 . 1 1 13 13 SER H H 1 8.02 0.03 . 1 . . . . . 11 SER H . 27359 1 32 . 1 1 13 13 SER HA H 1 4.55 0.03 . 1 . . . . . 11 SER HA . 27359 1 33 . 1 1 13 13 SER N N 15 115.4 0.2 . 1 . . . . . 11 SER N . 27359 1 34 . 1 1 16 16 ASN H H 1 8.6 0.03 . 1 . . . . . 14 ASN H . 27359 1 35 . 1 1 16 16 ASN HA H 1 4.76 0.03 . 1 . . . . . 14 ASN HA . 27359 1 36 . 1 1 16 16 ASN N N 15 115.8 0.2 . 1 . . . . . 14 ASN N . 27359 1 37 . 1 1 17 17 THR H H 1 7.81 0.03 . 1 . . . . . 15 THR H . 27359 1 38 . 1 1 17 17 THR HA H 1 5.08 0.03 . 1 . . . . . 15 THR HA . 27359 1 39 . 1 1 17 17 THR N N 15 109.1 0.2 . 1 . . . . . 15 THR N . 27359 1 40 . 1 1 18 18 LEU H H 1 8.28 0.03 . 1 . . . . . 16 LEU H . 27359 1 41 . 1 1 18 18 LEU HA H 1 4.62 0.03 . 1 . . . . . 16 LEU HA . 27359 1 42 . 1 1 18 18 LEU N N 15 125.8 0.2 . 1 . . . . . 16 LEU N . 27359 1 43 . 1 1 19 19 SER H H 1 8.18 0.03 . 1 . . . . . 17 SER H . 27359 1 44 . 1 1 19 19 SER HA H 1 5.08 0.03 . 1 . . . . . 17 SER HA . 27359 1 45 . 1 1 19 19 SER N N 15 120.8 0.2 . 1 . . . . . 17 SER N . 27359 1 46 . 1 1 20 20 ILE H H 1 9.03 0.03 . 1 . . . . . 18 ILE H . 27359 1 47 . 1 1 20 20 ILE HA H 1 5.05 0.03 . 1 . . . . . 18 ILE HA . 27359 1 48 . 1 1 20 20 ILE N N 15 118 0.2 . 1 . . . . . 18 ILE N . 27359 1 49 . 1 1 21 21 THR H H 1 9.02 0.03 . 1 . . . . . 19 THR H . 27359 1 50 . 1 1 21 21 THR HA H 1 4.89 0.03 . 1 . . . . . 19 THR HA . 27359 1 51 . 1 1 21 21 THR N N 15 119.2 0.2 . 1 . . . . . 19 THR N . 27359 1 52 . 1 1 22 22 LYS H H 1 8.96 0.03 . 1 . . . . . 20 LYS H . 27359 1 53 . 1 1 22 22 LYS HA H 1 3.27 0.03 . 1 . . . . . 20 LYS HA . 27359 1 54 . 1 1 22 22 LYS N N 15 124.7 0.2 . 1 . . . . . 20 LYS N . 27359 1 55 . 1 1 23 23 GLY H H 1 8.95 0.03 . 1 . . . . . 21 GLY H . 27359 1 56 . 1 1 23 23 GLY HA2 H 1 4.37 0.03 . 2 . . . . . 21 GLY HA2 . 27359 1 57 . 1 1 23 23 GLY HA3 H 1 3.44 0.03 . 2 . . . . . 21 GLY HA3 . 27359 1 58 . 1 1 23 23 GLY N N 15 115.1 0.2 . 1 . . . . . 21 GLY N . 27359 1 59 . 1 1 24 24 GLU H H 1 8.46 0.03 . 1 . . . . . 22 GLU H . 27359 1 60 . 1 1 24 24 GLU HA H 1 4.36 0.03 . 1 . . . . . 22 GLU HA . 27359 1 61 . 1 1 24 24 GLU N N 15 120.3 0.2 . 1 . . . . . 22 GLU N . 27359 1 62 . 1 1 25 25 LYS H H 1 8.35 0.03 . 1 . . . . . 23 LYS H . 27359 1 63 . 1 1 25 25 LYS HA H 1 5.22 0.03 . 1 . . . . . 23 LYS HA . 27359 1 64 . 1 1 25 25 LYS N N 15 122.2 0.2 . 1 . . . . . 23 LYS N . 27359 1 65 . 1 1 26 26 LEU H H 1 9.18 0.03 . 1 . . . . . 24 LEU H . 27359 1 66 . 1 1 26 26 LEU HA H 1 4.89 0.03 . 1 . . . . . 24 LEU HA . 27359 1 67 . 1 1 26 26 LEU N N 15 119.9 0.2 . 1 . . . . . 24 LEU N . 27359 1 68 . 1 1 27 27 ARG H H 1 8.29 0.03 . 1 . . . . . 25 ARG H . 27359 1 69 . 1 1 27 27 ARG HA H 1 5.05 0.03 . 1 . . . . . 25 ARG HA . 27359 1 70 . 1 1 27 27 ARG N N 15 120 0.2 . 1 . . . . . 25 ARG N . 27359 1 71 . 1 1 28 28 VAL H H 1 8.61 0.03 . 1 . . . . . 26 VAL H . 27359 1 72 . 1 1 28 28 VAL HA H 1 4 0.03 . 1 . . . . . 26 VAL HA . 27359 1 73 . 1 1 28 28 VAL N N 15 124.5 0.2 . 1 . . . . . 26 VAL N . 27359 1 74 . 1 1 29 29 LEU H H 1 9.27 0.03 . 1 . . . . . 27 LEU H . 27359 1 75 . 1 1 29 29 LEU HA H 1 4.25 0.03 . 1 . . . . . 27 LEU HA . 27359 1 76 . 1 1 29 29 LEU N N 15 128.5 0.2 . 1 . . . . . 27 LEU N . 27359 1 77 . 1 1 30 30 GLY H H 1 6.96 0.03 . 1 . . . . . 28 GLY H . 27359 1 78 . 1 1 30 30 GLY HA2 H 1 4.26 0.03 . 2 . . . . . 28 GLY HA2 . 27359 1 79 . 1 1 30 30 GLY HA3 H 1 3.91 0.03 . 2 . . . . . 28 GLY HA3 . 27359 1 80 . 1 1 30 30 GLY N N 15 105.6 0.2 . 1 . . . . . 28 GLY N . 27359 1 81 . 1 1 31 31 TYR H H 1 8.76 0.03 . 1 . . . . . 29 TYR H . 27359 1 82 . 1 1 31 31 TYR HA H 1 5.46 0.03 . 1 . . . . . 29 TYR HA . 27359 1 83 . 1 1 31 31 TYR N N 15 116.9 0.2 . 1 . . . . . 29 TYR N . 27359 1 84 . 1 1 32 32 ASN H H 1 8.92 0.03 . 1 . . . . . 30 ASN H . 27359 1 85 . 1 1 32 32 ASN HA H 1 4.95 0.03 . 1 . . . . . 30 ASN HA . 27359 1 86 . 1 1 32 32 ASN N N 15 120.3 0.2 . 1 . . . . . 30 ASN N . 27359 1 87 . 1 1 34 34 ASN H H 1 6.53 0.03 . 1 . . . . . 32 ASN H . 27359 1 88 . 1 1 34 34 ASN HA H 1 4.76 0.03 . 1 . . . . . 32 ASN HA . 27359 1 89 . 1 1 34 34 ASN N N 15 113.5 0.2 . 1 . . . . . 32 ASN N . 27359 1 90 . 1 1 35 35 GLY H H 1 7.64 0.03 . 1 . . . . . 33 GLY H . 27359 1 91 . 1 1 35 35 GLY HA2 H 1 4.2 0.03 . 2 . . . . . 33 GLY HA2 . 27359 1 92 . 1 1 35 35 GLY HA3 H 1 3.69 0.03 . 2 . . . . . 33 GLY HA3 . 27359 1 93 . 1 1 35 35 GLY N N 15 107.5 0.2 . 1 . . . . . 33 GLY N . 27359 1 94 . 1 1 36 36 GLU H H 1 8.43 0.03 . 1 . . . . . 34 GLU H . 27359 1 95 . 1 1 36 36 GLU HA H 1 4.06 0.03 . 1 . . . . . 34 GLU HA . 27359 1 96 . 1 1 36 36 GLU N N 15 122.1 0.2 . 1 . . . . . 34 GLU N . 27359 1 97 . 1 1 37 37 TRP H H 1 8.32 0.03 . 1 . . . . . 35 TRP H . 27359 1 98 . 1 1 37 37 TRP HA H 1 5.07 0.03 . 1 . . . . . 35 TRP HA . 27359 1 99 . 1 1 37 37 TRP N N 15 119.1 0.2 . 1 . . . . . 35 TRP N . 27359 1 100 . 1 1 38 38 CYS H H 1 8.51 0.03 . 1 . . . . . 36 CYS H . 27359 1 101 . 1 1 38 38 CYS HA H 1 4.3 0.03 . 1 . . . . . 36 CYS HA . 27359 1 102 . 1 1 38 38 CYS N N 15 123.9 0.2 . 1 . . . . . 36 CYS N . 27359 1 103 . 1 1 39 39 GLU H H 1 8.09 0.03 . 1 . . . . . 37 GLU H . 27359 1 104 . 1 1 39 39 GLU HA H 1 3.41 0.03 . 1 . . . . . 37 GLU HA . 27359 1 105 . 1 1 39 39 GLU N N 15 128.1 0.2 . 1 . . . . . 37 GLU N . 27359 1 106 . 1 1 40 40 ALA H H 1 9 0.03 . 1 . . . . . 38 ALA H . 27359 1 107 . 1 1 40 40 ALA HA H 1 5.18 0.03 . 1 . . . . . 38 ALA HA . 27359 1 108 . 1 1 40 40 ALA N N 15 130.7 0.2 . 1 . . . . . 38 ALA N . 27359 1 109 . 1 1 41 41 GLN H H 1 8.8 0.03 . 1 . . . . . 39 GLN H . 27359 1 110 . 1 1 41 41 GLN HA H 1 5.2 0.03 . 1 . . . . . 39 GLN HA . 27359 1 111 . 1 1 41 41 GLN N N 15 117.3 0.2 . 1 . . . . . 39 GLN N . 27359 1 112 . 1 1 42 42 THR H H 1 9.09 0.03 . 1 . . . . . 40 THR H . 27359 1 113 . 1 1 42 42 THR HA H 1 4.94 0.03 . 1 . . . . . 40 THR HA . 27359 1 114 . 1 1 42 42 THR N N 15 118 0.2 . 1 . . . . . 40 THR N . 27359 1 115 . 1 1 44 44 ASN H H 1 8.25 0.03 . 1 . . . . . 42 ASN H . 27359 1 116 . 1 1 44 44 ASN HA H 1 4.84 0.03 . 1 . . . . . 42 ASN HA . 27359 1 117 . 1 1 44 44 ASN N N 15 114 0.2 . 1 . . . . . 42 ASN N . 27359 1 118 . 1 1 45 45 GLY H H 1 7.5 0.03 . 1 . . . . . 43 GLY H . 27359 1 119 . 1 1 45 45 GLY HA2 H 1 4.31 0.03 . 2 . . . . . 43 GLY HA2 . 27359 1 120 . 1 1 45 45 GLY HA3 H 1 3.93 0.03 . 2 . . . . . 43 GLY HA3 . 27359 1 121 . 1 1 45 45 GLY N N 15 108.3 0.2 . 1 . . . . . 43 GLY N . 27359 1 122 . 1 1 46 46 GLN H H 1 8.28 0.03 . 1 . . . . . 44 GLN H . 27359 1 123 . 1 1 46 46 GLN HA H 1 5.6 0.03 . 1 . . . . . 44 GLN HA . 27359 1 124 . 1 1 46 46 GLN N N 15 119.5 0.2 . 1 . . . . . 44 GLN N . 27359 1 125 . 1 1 47 47 GLY H H 1 8.7 0.03 . 1 . . . . . 45 GLY H . 27359 1 126 . 1 1 47 47 GLY HA2 H 1 4.14 0.03 . 2 . . . . . 45 GLY HA2 . 27359 1 127 . 1 1 47 47 GLY HA3 H 1 4.03 0.03 . 2 . . . . . 45 GLY HA3 . 27359 1 128 . 1 1 47 47 GLY N N 15 112.1 0.2 . 1 . . . . . 45 GLY N . 27359 1 129 . 1 1 48 48 TRP H H 1 8.85 0.03 . 1 . . . . . 46 TRP H . 27359 1 130 . 1 1 48 48 TRP HA H 1 5.43 0.03 . 1 . . . . . 46 TRP HA . 27359 1 131 . 1 1 48 48 TRP N N 15 121.1 0.2 . 1 . . . . . 46 TRP N . 27359 1 132 . 1 1 49 49 VAL H H 1 9.71 0.03 . 1 . . . . . 47 VAL H . 27359 1 133 . 1 1 49 49 VAL HA H 1 4.76 0.03 . 1 . . . . . 47 VAL HA . 27359 1 134 . 1 1 49 49 VAL N N 15 116.2 0.2 . 1 . . . . . 47 VAL N . 27359 1 135 . 1 1 51 51 SER H H 1 8.36 0.03 . 1 . . . . . 49 SER H . 27359 1 136 . 1 1 51 51 SER HA H 1 3.97 0.03 . 1 . . . . . 49 SER HA . 27359 1 137 . 1 1 51 51 SER N N 15 120.9 0.2 . 1 . . . . . 49 SER N . 27359 1 138 . 1 1 52 52 ASN H H 1 8.37 0.03 . 1 . . . . . 50 ASN H . 27359 1 139 . 1 1 52 52 ASN HA H 1 4.83 0.03 . 1 . . . . . 50 ASN HA . 27359 1 140 . 1 1 52 52 ASN N N 15 114.3 0.2 . 1 . . . . . 50 ASN N . 27359 1 141 . 1 1 53 53 TYR H H 1 7.93 0.03 . 1 . . . . . 51 TYR H . 27359 1 142 . 1 1 53 53 TYR HA H 1 4.73 0.03 . 1 . . . . . 51 TYR HA . 27359 1 143 . 1 1 53 53 TYR N N 15 119.2 0.2 . 1 . . . . . 51 TYR N . 27359 1 144 . 1 1 54 54 ILE H H 1 7.35 0.03 . 1 . . . . . 52 ILE H . 27359 1 145 . 1 1 54 54 ILE HA H 1 5.42 0.03 . 1 . . . . . 52 ILE HA . 27359 1 146 . 1 1 54 54 ILE N N 15 112 0.2 . 1 . . . . . 52 ILE N . 27359 1 147 . 1 1 55 55 THR H H 1 8.72 0.03 . 1 . . . . . 53 THR H . 27359 1 148 . 1 1 55 55 THR HA H 1 5.27 0.03 . 1 . . . . . 53 THR HA . 27359 1 149 . 1 1 55 55 THR N N 15 116.2 0.2 . 1 . . . . . 53 THR N . 27359 1 150 . 1 1 57 57 VAL H H 1 7.97 0.03 . 1 . . . . . 55 VAL H . 27359 1 151 . 1 1 57 57 VAL HA H 1 3.93 0.03 . 1 . . . . . 55 VAL HA . 27359 1 152 . 1 1 57 57 VAL N N 15 120.9 0.2 . 1 . . . . . 55 VAL N . 27359 1 153 . 1 1 58 58 ASN H H 1 7.89 0.03 . 1 . . . . . 56 ASN H . 27359 1 154 . 1 1 58 58 ASN HA H 1 4.45 0.03 . 1 . . . . . 56 ASN HA . 27359 1 155 . 1 1 58 58 ASN N N 15 127.6 0.2 . 1 . . . . . 56 ASN N . 27359 1 stop_ save_