################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5249 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5249 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 1 1 ALA CA C 13 53.88 0.18 . 1 . . . . . . . . 5249 1 2 . 1 1 1 1 ALA HA H 1 4.015 0.013 . 1 . . . . . . . . 5249 1 3 . 1 1 2 2 ASN N N 15 114.75 0.07 . 1 . . . . . . . . 5249 1 4 . 1 1 2 2 ASN H H 1 8.348 0.013 . 1 . . . . . . . . 5249 1 5 . 1 1 2 2 ASN CA C 13 54.77 0.18 . 1 . . . . . . . . 5249 1 6 . 1 1 2 2 ASN HA H 1 4.763 0.013 . 1 . . . . . . . . 5249 1 7 . 1 1 3 3 GLU N N 15 121.53 0.07 . 1 . . . . . . . . 5249 1 8 . 1 1 3 3 GLU H H 1 9.002 0.013 . 1 . . . . . . . . 5249 1 9 . 1 1 3 3 GLU CA C 13 60.97 0.18 . 1 . . . . . . . . 5249 1 10 . 1 1 3 3 GLU HA H 1 3.383 0.013 . 1 . . . . . . . . 5249 1 11 . 1 1 4 4 GLY N N 15 114.86 0.07 . 1 . . . . . . . . 5249 1 12 . 1 1 4 4 GLY H H 1 8.961 0.013 . 1 . . . . . . . . 5249 1 13 . 1 1 4 4 GLY CA C 13 47.31 0.18 . 1 . . . . . . . . 5249 1 14 . 1 1 4 4 GLY HA2 H 1 3.385 0.013 . 1 . . . . . . . . 5249 1 15 . 1 1 4 4 GLY HA3 H 1 4.353 0.013 . 1 . . . . . . . . 5249 1 16 . 1 1 5 5 ASP N N 15 121.77 0.07 . 1 . . . . . . . . 5249 1 17 . 1 1 5 5 ASP H H 1 7.984 0.013 . 1 . . . . . . . . 5249 1 18 . 1 1 5 5 ASP CA C 13 57.64 0.18 . 1 . . . . . . . . 5249 1 19 . 1 1 5 5 ASP HA H 1 4.445 0.013 . 1 . . . . . . . . 5249 1 20 . 1 1 6 6 VAL N N 15 121.8 0.07 . 1 . . . . . . . . 5249 1 21 . 1 1 6 6 VAL H H 1 8.686 0.013 . 1 . . . . . . . . 5249 1 22 . 1 1 6 6 VAL CA C 13 63.51 0.18 . 1 . . . . . . . . 5249 1 23 . 1 1 6 6 VAL HA H 1 4.887 0.013 . 1 . . . . . . . . 5249 1 24 . 1 1 7 7 TYR N N 15 125.99 0.07 . 1 . . . . . . . . 5249 1 25 . 1 1 7 7 TYR H H 1 8.975 0.013 . 1 . . . . . . . . 5249 1 26 . 1 1 7 7 TYR CA C 13 59.35 0.18 . 1 . . . . . . . . 5249 1 27 . 1 1 7 7 TYR HA H 1 4.846 0.013 . 1 . . . . . . . . 5249 1 28 . 1 1 8 8 LYS N N 15 121.44 0.07 . 1 . . . . . . . . 5249 1 29 . 1 1 8 8 LYS H H 1 8.828 0.013 . 1 . . . . . . . . 5249 1 30 . 1 1 8 8 LYS CA C 13 55.98 0.18 . 1 . . . . . . . . 5249 1 31 . 1 1 8 8 LYS HA H 1 5.316 0.013 . 1 . . . . . . . . 5249 1 32 . 1 1 9 9 CYS N N 15 129.21 0.07 . 1 . . . . . . . . 5249 1 33 . 1 1 9 9 CYS H H 1 9.217 0.013 . 1 . . . . . . . . 5249 1 34 . 1 1 9 9 CYS CA C 13 59.74 0.18 . 1 . . . . . . . . 5249 1 35 . 1 1 9 9 CYS HA H 1 4.698 0.013 . 1 . . . . . . . . 5249 1 36 . 1 1 10 10 GLU N N 15 129.02 0.07 . 1 . . . . . . . . 5249 1 37 . 1 1 10 10 GLU H H 1 9.348 0.013 . 1 . . . . . . . . 5249 1 38 . 1 1 10 10 GLU CA C 13 60.26 0.18 . 1 . . . . . . . . 5249 1 39 . 1 1 10 10 GLU HA H 1 4.035 0.013 . 1 . . . . . . . . 5249 1 40 . 1 1 11 11 LEU N N 15 122.76 0.07 . 1 . . . . . . . . 5249 1 41 . 1 1 11 11 LEU H H 1 8.903 0.013 . 1 . . . . . . . . 5249 1 42 . 1 1 11 11 LEU CA C 13 60.51 0.18 . 1 . . . . . . . . 5249 1 43 . 1 1 11 11 LEU HA H 1 4.327 0.013 . 1 . . . . . . . . 5249 1 44 . 1 1 12 12 CYS N N 15 120.27 0.07 . 1 . . . . . . . . 5249 1 45 . 1 1 12 12 CYS H H 1 9.113 0.013 . 1 . . . . . . . . 5249 1 46 . 1 1 12 12 CYS CA C 13 61.37 0.18 . 1 . . . . . . . . 5249 1 47 . 1 1 12 12 CYS HA H 1 4.839 0.013 . 1 . . . . . . . . 5249 1 48 . 1 1 13 13 GLY N N 15 113.14 0.07 . 1 . . . . . . . . 5249 1 49 . 1 1 13 13 GLY H H 1 7.572 0.013 . 1 . . . . . . . . 5249 1 50 . 1 1 13 13 GLY CA C 13 48.06 0.18 . 1 . . . . . . . . 5249 1 51 . 1 1 13 13 GLY HA2 H 1 4.101 0.013 . 1 . . . . . . . . 5249 1 52 . 1 1 13 13 GLY HA3 H 1 3.558 0.013 . 1 . . . . . . . . 5249 1 53 . 1 1 14 14 GLN N N 15 123.63 0.07 . 1 . . . . . . . . 5249 1 54 . 1 1 14 14 GLN H H 1 8.435 0.013 . 1 . . . . . . . . 5249 1 55 . 1 1 14 14 GLN CA C 13 60.48 0.18 . 1 . . . . . . . . 5249 1 56 . 1 1 14 14 GLN HA H 1 3.892 0.013 . 1 . . . . . . . . 5249 1 57 . 1 1 15 15 VAL N N 15 123.55 0.07 . 1 . . . . . . . . 5249 1 58 . 1 1 15 15 VAL H H 1 8.449 0.013 . 1 . . . . . . . . 5249 1 59 . 1 1 15 15 VAL CA C 13 63.2 0.18 . 1 . . . . . . . . 5249 1 60 . 1 1 15 15 VAL HA H 1 5.044 0.013 . 1 . . . . . . . . 5249 1 61 . 1 1 16 16 VAL N N 15 118.34 0.07 . 1 . . . . . . . . 5249 1 62 . 1 1 16 16 VAL H H 1 9.354 0.013 . 1 . . . . . . . . 5249 1 63 . 1 1 16 16 VAL CA C 13 60 0.18 . 1 . . . . . . . . 5249 1 64 . 1 1 16 16 VAL HA H 1 5.433 0.013 . 1 . . . . . . . . 5249 1 65 . 1 1 17 17 LYS N N 15 121.04 0.07 . 1 . . . . . . . . 5249 1 66 . 1 1 17 17 LYS H H 1 9.041 0.013 . 1 . . . . . . . . 5249 1 67 . 1 1 17 17 LYS CA C 13 55.7 0.18 . 1 . . . . . . . . 5249 1 68 . 1 1 17 17 LYS HA H 1 5.373 0.013 . 1 . . . . . . . . 5249 1 69 . 1 1 18 18 VAL N N 15 126.2 0.07 . 1 . . . . . . . . 5249 1 70 . 1 1 18 18 VAL H H 1 9.031 0.013 . 1 . . . . . . . . 5249 1 71 . 1 1 18 18 VAL CA C 13 66.28 0.18 . 1 . . . . . . . . 5249 1 72 . 1 1 18 18 VAL HA H 1 3.966 0.013 . 1 . . . . . . . . 5249 1 73 . 1 1 19 19 LEU N N 15 131.17 0.07 . 1 . . . . . . . . 5249 1 74 . 1 1 19 19 LEU H H 1 9.383 0.013 . 1 . . . . . . . . 5249 1 75 . 1 1 19 19 LEU CA C 13 58.11 0.18 . 1 . . . . . . . . 5249 1 76 . 1 1 19 19 LEU HA H 1 4.403 0.013 . 1 . . . . . . . . 5249 1 77 . 1 1 20 20 GLU N N 15 116.39 0.07 . 1 . . . . . . . . 5249 1 78 . 1 1 20 20 GLU H H 1 7.566 0.013 . 1 . . . . . . . . 5249 1 79 . 1 1 20 20 GLU CA C 13 57.26 0.18 . 1 . . . . . . . . 5249 1 80 . 1 1 20 20 GLU HA H 1 4.588 0.013 . 1 . . . . . . . . 5249 1 81 . 1 1 21 21 GLU N N 15 123.03 0.07 . 1 . . . . . . . . 5249 1 82 . 1 1 21 21 GLU H H 1 8.698 0.013 . 1 . . . . . . . . 5249 1 83 . 1 1 21 21 GLU CA C 13 58.7 0.18 . 1 . . . . . . . . 5249 1 84 . 1 1 21 21 GLU HA H 1 4.084 0.013 . 1 . . . . . . . . 5249 1 85 . 1 1 22 22 GLY N N 15 106.54 0.07 . 1 . . . . . . . . 5249 1 86 . 1 1 22 22 GLY H H 1 7.21 0.013 . 1 . . . . . . . . 5249 1 87 . 1 1 22 22 GLY CA C 13 47.18 0.18 . 1 . . . . . . . . 5249 1 88 . 1 1 22 22 GLY HA2 H 1 3.891 0.013 . 1 . . . . . . . . 5249 1 89 . 1 1 22 22 GLY HA3 H 1 4.124 0.013 . 1 . . . . . . . . 5249 1 90 . 1 1 23 23 GLY N N 15 102.81 0.07 . 1 . . . . . . . . 5249 1 91 . 1 1 23 23 GLY H H 1 7.905 0.013 . 1 . . . . . . . . 5249 1 92 . 1 1 23 23 GLY CA C 13 47.93 0.18 . 1 . . . . . . . . 5249 1 93 . 1 1 23 23 GLY HA2 H 1 3.541 0.013 . 1 . . . . . . . . 5249 1 94 . 1 1 23 23 GLY HA3 H 1 3.948 0.013 . 1 . . . . . . . . 5249 1 95 . 1 1 24 24 GLY N N 15 112.57 0.07 . 1 . . . . . . . . 5249 1 96 . 1 1 24 24 GLY H H 1 8.504 0.013 . 1 . . . . . . . . 5249 1 97 . 1 1 24 24 GLY CA C 13 49.08 0.18 . 1 . . . . . . . . 5249 1 98 . 1 1 24 24 GLY HA2 H 1 3.794 0.013 . 1 . . . . . . . . 5249 1 99 . 1 1 24 24 GLY HA3 H 1 4.707 0.013 . 1 . . . . . . . . 5249 1 100 . 1 1 25 25 THR N N 15 120.05 0.07 . 1 . . . . . . . . 5249 1 101 . 1 1 25 25 THR H H 1 8.807 0.013 . 1 . . . . . . . . 5249 1 102 . 1 1 25 25 THR CA C 13 64.35 0.18 . 1 . . . . . . . . 5249 1 103 . 1 1 25 25 THR HA H 1 4.035 0.013 . 1 . . . . . . . . 5249 1 104 . 1 1 26 26 LEU N N 15 126.99 0.07 . 1 . . . . . . . . 5249 1 105 . 1 1 26 26 LEU H H 1 8.017 0.013 . 1 . . . . . . . . 5249 1 106 . 1 1 27 27 VAL N N 15 128.92 0.07 . 1 . . . . . . . . 5249 1 107 . 1 1 27 27 VAL H H 1 9.247 0.013 . 1 . . . . . . . . 5249 1 108 . 1 1 27 27 VAL CA C 13 63.47 0.18 . 1 . . . . . . . . 5249 1 109 . 1 1 27 27 VAL HA H 1 4.264 0.013 . 1 . . . . . . . . 5249 1 110 . 1 1 28 28 CYS N N 15 126.99 0.07 . 1 . . . . . . . . 5249 1 111 . 1 1 28 28 CYS H H 1 8.255 0.013 . 1 . . . . . . . . 5249 1 112 . 1 1 29 29 CYS N N 15 123.88 0.07 . 1 . . . . . . . . 5249 1 113 . 1 1 29 29 CYS H H 1 7.154 0.013 . 1 . . . . . . . . 5249 1 114 . 1 1 29 29 CYS CA C 13 65.66 0.18 . 1 . . . . . . . . 5249 1 115 . 1 1 29 29 CYS HA H 1 3.859 0.013 . 1 . . . . . . . . 5249 1 116 . 1 1 30 30 GLY N N 15 101.5 0.07 . 1 . . . . . . . . 5249 1 117 . 1 1 30 30 GLY H H 1 8.141 0.013 . 1 . . . . . . . . 5249 1 118 . 1 1 30 30 GLY CA C 13 47.74 0.18 . 1 . . . . . . . . 5249 1 119 . 1 1 30 30 GLY HA2 H 1 3.268 0.013 . 1 . . . . . . . . 5249 1 120 . 1 1 30 30 GLY HA3 H 1 3.892 0.013 . 1 . . . . . . . . 5249 1 121 . 1 1 31 31 GLU N N 15 121.24 0.07 . 1 . . . . . . . . 5249 1 122 . 1 1 31 31 GLU H H 1 7.98 0.013 . 1 . . . . . . . . 5249 1 123 . 1 1 31 31 GLU CA C 13 56.15 0.18 . 1 . . . . . . . . 5249 1 124 . 1 1 31 31 GLU HA H 1 4.661 0.013 . 1 . . . . . . . . 5249 1 125 . 1 1 32 32 ASP N N 15 126.82 0.07 . 1 . . . . . . . . 5249 1 126 . 1 1 32 32 ASP H H 1 8.756 0.013 . 1 . . . . . . . . 5249 1 127 . 1 1 33 33 MET N N 15 121.92 0.07 . 1 . . . . . . . . 5249 1 128 . 1 1 33 33 MET H H 1 8.327 0.013 . 1 . . . . . . . . 5249 1 129 . 1 1 34 34 VAL N N 15 123.03 0.07 . 1 . . . . . . . . 5249 1 130 . 1 1 34 34 VAL H H 1 9.23 0.013 . 1 . . . . . . . . 5249 1 131 . 1 1 34 34 VAL CA C 13 64.73 0.18 . 1 . . . . . . . . 5249 1 132 . 1 1 34 34 VAL HA H 1 4.121 0.013 . 1 . . . . . . . . 5249 1 133 . 1 1 35 35 LYS N N 15 134.19 0.07 . 1 . . . . . . . . 5249 1 134 . 1 1 35 35 LYS H H 1 8.803 0.013 . 1 . . . . . . . . 5249 1 135 . 1 1 35 35 LYS CA C 13 59.83 0.18 . 1 . . . . . . . . 5249 1 136 . 1 1 35 35 LYS HA H 1 3.255 0.013 . 1 . . . . . . . . 5249 1 137 . 1 1 36 36 GLN N N 15 132.1 0.07 . 1 . . . . . . . . 5249 1 138 . 1 1 36 36 GLN H H 1 8.688 0.013 . 1 . . . . . . . . 5249 1 139 . 1 1 36 36 GLN CA C 13 57.95 0.18 . 1 . . . . . . . . 5249 1 140 . 1 1 36 36 GLN HA H 1 3.911 0.013 . 1 . . . . . . . . 5249 1 stop_ save_