################################### # 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 16845 _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' . . . 16845 1 2 '3D CBCA(CO)NH' . . . 16845 1 3 '3D HNCACB' . . . 16845 1 4 '3D HNCO' . . . 16845 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 C C 13 173.96 0.3 . 1 . . . . 1 A c . 16845 1 2 . 1 1 2 2 VAL H H 1 8.59 0.03 . 1 . . . . 2 V hn . 16845 1 3 . 1 1 2 2 VAL C C 13 175.97 0.3 . 1 . . . . 2 V c . 16845 1 4 . 1 1 2 2 VAL CA C 13 62.66 0.3 . 1 . . . . 2 V ca . 16845 1 5 . 1 1 2 2 VAL CB C 13 32.70 0.3 . 1 . . . . 2 V cb . 16845 1 6 . 1 1 2 2 VAL N N 15 119.55 0.3 . 1 . . . . 2 V n . 16845 1 7 . 1 1 3 3 THR H H 1 8.23 0.03 . 1 . . . . 3 T hn . 16845 1 8 . 1 1 3 3 THR C C 13 174.62 0.3 . 1 . . . . 3 T c . 16845 1 9 . 1 1 3 3 THR CA C 13 61.75 0.3 . 1 . . . . 3 T ca . 16845 1 10 . 1 1 3 3 THR CB C 13 70.00 0.3 . 1 . . . . 3 T cb . 16845 1 11 . 1 1 3 3 THR N N 15 117.18 0.3 . 1 . . . . 3 T n . 16845 1 12 . 1 1 4 4 GLY H H 1 8.32 0.03 . 1 . . . . 4 G hn . 16845 1 13 . 1 1 4 4 GLY C C 13 173.25 0.3 . 1 . . . . 4 G c . 16845 1 14 . 1 1 4 4 GLY CA C 13 44.93 0.3 . 1 . . . . 4 G ca . 16845 1 15 . 1 1 4 4 GLY N N 15 110.30 0.3 . 1 . . . . 4 G n . 16845 1 16 . 1 1 5 5 VAL H H 1 7.87 0.03 . 1 . . . . 5 V hn . 16845 1 17 . 1 1 5 5 VAL CA C 13 59.80 0.3 . 1 . . . . 5 V ca . 16845 1 18 . 1 1 5 5 VAL CB C 13 32.88 0.3 . 1 . . . . 5 V cb . 16845 1 19 . 1 1 5 5 VAL N N 15 119.64 0.3 . 1 . . . . 5 V n . 16845 1 20 . 1 1 6 6 PRO C C 13 176.23 0.3 . 1 . . . . 6 P c . 16845 1 21 . 1 1 7 7 VAL H H 1 8.00 0.03 . 1 . . . . 7 V hn . 16845 1 22 . 1 1 7 7 VAL C C 13 176.02 0.3 . 1 . . . . 7 V c . 16845 1 23 . 1 1 7 7 VAL CA C 13 62.12 0.3 . 1 . . . . 7 V ca . 16845 1 24 . 1 1 7 7 VAL CB C 13 33.29 0.3 . 1 . . . . 7 V cb . 16845 1 25 . 1 1 7 7 VAL N N 15 119.54 0.3 . 1 . . . . 7 V n . 16845 1 26 . 1 1 8 8 LYS H H 1 8.38 0.03 . 1 . . . . 8 K hn . 16845 1 27 . 1 1 8 8 LYS C C 13 177.04 0.3 . 1 . . . . 8 K c . 16845 1 28 . 1 1 8 8 LYS CA C 13 56.69 0.3 . 1 . . . . 8 K ca . 16845 1 29 . 1 1 8 8 LYS CB C 13 33.03 0.3 . 1 . . . . 8 K cb . 16845 1 30 . 1 1 8 8 LYS N N 15 124.44 0.3 . 1 . . . . 8 K n . 16845 1 31 . 1 1 9 9 GLY H H 1 8.60 0.03 . 1 . . . . 9 G hn . 16845 1 32 . 1 1 9 9 GLY C C 13 174.65 0.3 . 1 . . . . 9 G c . 16845 1 33 . 1 1 9 9 GLY CA C 13 45.46 0.3 . 1 . . . . 9 G ca . 16845 1 34 . 1 1 9 9 GLY N N 15 110.25 0.3 . 1 . . . . 9 G n . 16845 1 35 . 1 1 10 10 GLN H H 1 8.45 0.03 . 1 . . . . 10 Q hn . 16845 1 36 . 1 1 10 10 GLN C C 13 175.97 0.3 . 1 . . . . 10 Q c . 16845 1 37 . 1 1 10 10 GLN CA C 13 56.64 0.3 . 1 . . . . 10 Q ca . 16845 1 38 . 1 1 10 10 GLN CB C 13 29.23 0.3 . 1 . . . . 10 Q cb . 16845 1 39 . 1 1 10 10 GLN N N 15 119.64 0.3 . 1 . . . . 10 Q n . 16845 1 40 . 1 1 11 11 ASP H H 1 8.57 0.03 . 1 . . . . 11 D hn . 16845 1 41 . 1 1 11 11 ASP C C 13 176.60 0.3 . 1 . . . . 11 D c . 16845 1 42 . 1 1 11 11 ASP CA C 13 54.85 0.3 . 1 . . . . 11 D ca . 16845 1 43 . 1 1 11 11 ASP CB C 13 40.73 0.3 . 1 . . . . 11 D cb . 16845 1 44 . 1 1 11 11 ASP N N 15 120.18 0.3 . 1 . . . . 11 D n . 16845 1 45 . 1 1 12 12 THR H H 1 8.06 0.03 . 1 . . . . 12 T hn . 16845 1 46 . 1 1 12 12 THR C C 13 174.92 0.3 . 1 . . . . 12 T c . 16845 1 47 . 1 1 12 12 THR CA C 13 62.50 0.3 . 1 . . . . 12 T ca . 16845 1 48 . 1 1 12 12 THR CB C 13 69.93 0.3 . 1 . . . . 12 T cb . 16845 1 49 . 1 1 12 12 THR N N 15 113.30 0.3 . 1 . . . . 12 T n . 16845 1 50 . 1 1 13 13 VAL H H 1 8.00 0.03 . 1 . . . . 13 V hn . 16845 1 51 . 1 1 13 13 VAL C C 13 176.51 0.3 . 1 . . . . 13 V c . 16845 1 52 . 1 1 13 13 VAL CA C 13 63.41 0.3 . 1 . . . . 13 V ca . 16845 1 53 . 1 1 13 13 VAL CB C 13 32.46 0.3 . 1 . . . . 13 V cb . 16845 1 54 . 1 1 13 13 VAL N N 15 120.72 0.3 . 1 . . . . 13 V n . 16845 1 55 . 1 1 14 14 LYS H H 1 8.23 0.03 . 1 . . . . 14 K hn . 16845 1 56 . 1 1 14 14 LYS C C 13 177.08 0.3 . 1 . . . . 14 K c . 16845 1 57 . 1 1 14 14 LYS CA C 13 57.13 0.3 . 1 . . . . 14 K ca . 16845 1 58 . 1 1 14 14 LYS CB C 13 32.71 0.3 . 1 . . . . 14 K cb . 16845 1 59 . 1 1 14 14 LYS N N 15 122.67 0.3 . 1 . . . . 14 K n . 16845 1 60 . 1 1 15 15 GLY H H 1 8.29 0.03 . 1 . . . . 15 G hn . 16845 1 61 . 1 1 15 15 GLY C C 13 173.85 0.3 . 1 . . . . 15 G c . 16845 1 62 . 1 1 15 15 GLY CA C 13 45.19 0.3 . 1 . . . . 15 G ca . 16845 1 63 . 1 1 15 15 GLY N N 15 108.31 0.3 . 1 . . . . 15 G n . 16845 1 64 . 1 1 16 16 ARG H H 1 8.00 0.03 . 1 . . . . 16 R hn . 16845 1 65 . 1 1 16 16 ARG CA C 13 55.86 0.3 . 1 . . . . 16 R ca . 16845 1 66 . 1 1 16 16 ARG CB C 13 31.40 0.3 . 1 . . . . 16 R cb . 16845 1 67 . 1 1 16 16 ARG N N 15 119.37 0.3 . 1 . . . . 16 R n . 16845 1 68 . 1 1 18 18 PRO C C 13 176.49 0.3 . 1 . . . . 18 P c . 16845 1 69 . 1 1 19 19 PHE H H 1 8.00 0.03 . 1 . . . . 19 F hn . 16845 1 70 . 1 1 19 19 PHE C C 13 175.49 0.3 . 1 . . . . 19 F c . 16845 1 71 . 1 1 19 19 PHE CA C 13 58.07 0.3 . 1 . . . . 19 F ca . 16845 1 72 . 1 1 19 19 PHE CB C 13 38.75 0.3 . 1 . . . . 19 F cb . 16845 1 73 . 1 1 19 19 PHE N N 15 118.38 0.3 . 1 . . . . 19 F n . 16845 1 74 . 1 1 20 20 ASN H H 1 8.42 0.03 . 1 . . . . 20 N hn . 16845 1 75 . 1 1 20 20 ASN C C 13 175.43 0.3 . 1 . . . . 20 N c . 16845 1 76 . 1 1 20 20 ASN CA C 13 53.26 0.3 . 1 . . . . 20 N ca . 16845 1 77 . 1 1 20 20 ASN CB C 13 38.56 0.3 . 1 . . . . 20 N cb . 16845 1 78 . 1 1 20 20 ASN N N 15 118.81 0.3 . 1 . . . . 20 N n . 16845 1 79 . 1 1 21 21 GLY H H 1 7.80 0.03 . 1 . . . . 21 G hn . 16845 1 80 . 1 1 21 21 GLY C C 13 173.88 0.3 . 1 . . . . 21 G c . 16845 1 81 . 1 1 21 21 GLY CA C 13 45.53 0.3 . 1 . . . . 21 G ca . 16845 1 82 . 1 1 21 21 GLY N N 15 106.82 0.3 . 1 . . . . 21 G n . 16845 1 83 . 1 1 22 22 GLN H H 1 7.99 0.03 . 1 . . . . 22 Q hn . 16845 1 84 . 1 1 22 22 GLN C C 13 174.82 0.3 . 1 . . . . 22 Q c . 16845 1 85 . 1 1 22 22 GLN CA C 13 55.15 0.3 . 1 . . . . 22 Q ca . 16845 1 86 . 1 1 22 22 GLN CB C 13 29.71 0.3 . 1 . . . . 22 Q cb . 16845 1 87 . 1 1 22 22 GLN N N 15 118.77 0.3 . 1 . . . . 22 Q n . 16845 1 88 . 1 1 23 23 ASP H H 1 8.32 0.03 . 1 . . . . 23 D hn . 16845 1 89 . 1 1 23 23 ASP CA C 13 51.96 0.3 . 1 . . . . 23 D ca . 16845 1 90 . 1 1 23 23 ASP CB C 13 41.68 0.3 . 1 . . . . 23 D cb . 16845 1 91 . 1 1 23 23 ASP N N 15 121.57 0.3 . 1 . . . . 23 D n . 16845 1 92 . 1 1 24 24 PRO C C 13 177.66 0.3 . 1 . . . . 24 P c . 16845 1 93 . 1 1 25 25 VAL H H 1 8.07 0.03 . 1 . . . . 25 V hn . 16845 1 94 . 1 1 25 25 VAL C C 13 177.25 0.3 . 1 . . . . 25 V c . 16845 1 95 . 1 1 25 25 VAL CA C 13 64.42 0.3 . 1 . . . . 25 V ca . 16845 1 96 . 1 1 25 25 VAL CB C 13 32.00 0.3 . 1 . . . . 25 V cb . 16845 1 97 . 1 1 25 25 VAL N N 15 118.79 0.3 . 1 . . . . 25 V n . 16845 1 98 . 1 1 26 26 LYS H H 1 7.95 0.03 . 1 . . . . 26 K hn . 16845 1 99 . 1 1 26 26 LYS C C 13 178.26 0.3 . 1 . . . . 26 K c . 16845 1 100 . 1 1 26 26 LYS CA C 13 58.01 0.3 . 1 . . . . 26 K ca . 16845 1 101 . 1 1 26 26 LYS CB C 13 32.65 0.3 . 1 . . . . 26 K cb . 16845 1 102 . 1 1 26 26 LYS N N 15 120.66 0.3 . 1 . . . . 26 K n . 16845 1 103 . 1 1 27 27 GLY H H 1 8.29 0.03 . 1 . . . . 27 G hn . 16845 1 104 . 1 1 27 27 GLY C C 13 174.51 0.3 . 1 . . . . 27 G c . 16845 1 105 . 1 1 27 27 GLY CA C 13 46.00 0.3 . 1 . . . . 27 G ca . 16845 1 106 . 1 1 27 27 GLY N N 15 107.05 0.3 . 1 . . . . 27 G n . 16845 1 107 . 1 1 28 28 GLN H H 1 7.97 0.03 . 1 . . . . 28 Q hn . 16845 1 108 . 1 1 28 28 GLN C C 13 176.73 0.3 . 1 . . . . 28 Q c . 16845 1 109 . 1 1 28 28 GLN CA C 13 56.85 0.3 . 1 . . . . 28 Q ca . 16845 1 110 . 1 1 28 28 GLN CB C 13 29.41 0.3 . 1 . . . . 28 Q cb . 16845 1 111 . 1 1 28 28 GLN N N 15 119.25 0.3 . 1 . . . . 28 Q n . 16845 1 112 . 1 1 29 29 VAL H H 1 8.14 0.03 . 1 . . . . 29 V hn . 16845 1 113 . 1 1 29 29 VAL C C 13 176.68 0.3 . 1 . . . . 29 V c . 16845 1 114 . 1 1 29 29 VAL CA C 13 63.54 0.3 . 1 . . . . 29 V ca . 16845 1 115 . 1 1 29 29 VAL CB C 13 32.58 0.3 . 1 . . . . 29 V cb . 16845 1 116 . 1 1 29 29 VAL N N 15 119.34 0.3 . 1 . . . . 29 V n . 16845 1 117 . 1 1 30 30 SER H H 1 8.24 0.03 . 1 . . . . 30 S hn . 16845 1 118 . 1 1 30 30 SER C C 13 174.88 0.3 . 1 . . . . 30 S c . 16845 1 119 . 1 1 30 30 SER CA C 13 58.97 0.3 . 1 . . . . 30 S ca . 16845 1 120 . 1 1 30 30 SER CB C 13 63.70 0.3 . 1 . . . . 30 S cb . 16845 1 121 . 1 1 30 30 SER N N 15 117.40 0.3 . 1 . . . . 30 S n . 16845 1 122 . 1 1 31 31 VAL H H 1 8.05 0.03 . 1 . . . . 31 V hn . 16845 1 123 . 1 1 31 31 VAL C C 13 176.59 0.3 . 1 . . . . 31 V c . 16845 1 124 . 1 1 31 31 VAL CA C 13 63.01 0.3 . 1 . . . . 31 V ca . 16845 1 125 . 1 1 31 31 VAL CB C 13 32.58 0.3 . 1 . . . . 31 V cb . 16845 1 126 . 1 1 31 31 VAL N N 15 120.93 0.3 . 1 . . . . 31 V n . 16845 1 127 . 1 1 32 32 LYS H H 1 8.27 0.03 . 1 . . . . 32 K hn . 16845 1 128 . 1 1 32 32 LYS C C 13 177.36 0.3 . 1 . . . . 32 K c . 16845 1 129 . 1 1 32 32 LYS CA C 13 56.98 0.3 . 1 . . . . 32 K ca . 16845 1 130 . 1 1 32 32 LYS CB C 13 32.76 0.3 . 1 . . . . 32 K cb . 16845 1 131 . 1 1 32 32 LYS N N 15 123.18 0.3 . 1 . . . . 32 K n . 16845 1 132 . 1 1 33 33 GLY H H 1 8.49 0.03 . 1 . . . . 33 G hn . 16845 1 133 . 1 1 33 33 GLY C C 13 174.28 0.3 . 1 . . . . 33 G c . 16845 1 134 . 1 1 33 33 GLY CA C 13 45.38 0.3 . 1 . . . . 33 G ca . 16845 1 135 . 1 1 33 33 GLY N N 15 109.29 0.3 . 1 . . . . 33 G n . 16845 1 136 . 1 1 34 34 GLN H H 1 8.22 0.03 . 1 . . . . 34 Q hn . 16845 1 137 . 1 1 34 34 GLN C C 13 175.62 0.3 . 1 . . . . 34 Q c . 16845 1 138 . 1 1 34 34 GLN CA C 13 55.93 0.3 . 1 . . . . 34 Q ca . 16845 1 139 . 1 1 34 34 GLN CB C 13 29.49 0.3 . 1 . . . . 34 Q cb . 16845 1 140 . 1 1 34 34 GLN N N 15 119.06 0.3 . 1 . . . . 34 Q n . 16845 1 141 . 1 1 35 35 ASP H H 1 8.54 0.03 . 1 . . . . 35 D hn . 16845 1 142 . 1 1 35 35 ASP C C 13 174.99 0.3 . 1 . . . . 35 D c . 16845 1 143 . 1 1 35 35 ASP CA C 13 54.41 0.3 . 1 . . . . 35 D ca . 16845 1 144 . 1 1 35 35 ASP CB C 13 40.88 0.3 . 1 . . . . 35 D cb . 16845 1 145 . 1 1 35 35 ASP N N 15 121.17 0.3 . 1 . . . . 35 D n . 16845 1 146 . 1 1 36 36 LYS H H 1 7.86 0.03 . 1 . . . . 36 K hn . 16845 1 147 . 1 1 36 36 LYS C C 13 176.35 0.3 . 1 . . . . 36 K c . 16845 1 148 . 1 1 36 36 LYS CA C 13 57.47 0.3 . 1 . . . . 36 K ca . 16845 1 149 . 1 1 36 36 LYS CB C 13 33.77 0.3 . 1 . . . . 36 K cb . 16845 1 150 . 1 1 36 36 LYS N N 15 125.62 0.3 . 1 . . . . 36 K n . 16845 1 151 . 1 1 37 37 VAL H H 1 8.07 0.03 . 1 . . . . 37 V hn . 16845 1 152 . 1 1 37 37 VAL C C 13 175.06 0.3 . 1 . . . . 37 V c . 16845 1 153 . 1 1 37 37 VAL CA C 13 62.65 0.3 . 1 . . . . 37 V ca . 16845 1 154 . 1 1 37 37 VAL CB C 13 32.77 0.3 . 1 . . . . 37 V cb . 16845 1 155 . 1 1 37 37 VAL N N 15 120.29 0.3 . 1 . . . . 37 V n . 16845 1 156 . 1 1 38 38 LYS H H 1 7.86 0.03 . 1 . . . . 38 K hn . 16845 1 157 . 1 1 38 38 LYS CA C 13 57.57 0.3 . 1 . . . . 38 K ca . 16845 1 158 . 1 1 38 38 LYS CB C 13 33.89 0.3 . 1 . . . . 38 K cb . 16845 1 159 . 1 1 38 38 LYS N N 15 128.84 0.3 . 1 . . . . 38 K n . 16845 1 stop_ save_