################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6880 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ex-cond_1 _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 '1H-15N HSQC' 1 $sample_1 . 6880 1 2 '3D TOCSY-HSQC' 1 $sample_1 . 6880 1 3 '3D NOESY-HSQC' 1 $sample_1 . 6880 1 4 '15N T1' 1 $sample_1 . 6880 1 5 '15N T2' 1 $sample_1 . 6880 1 6 '1H,15N NOE' 1 $sample_1 . 6880 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 THR H H 1 7.94 0.05 . 1 . . . . . . . . . 6880 1 2 . 1 1 3 3 THR HA H 1 4.78 0.05 . 1 . . . . . . . . . 6880 1 3 . 1 1 3 3 THR HB H 1 4.02 0.05 . 2 . . . . . . . . . 6880 1 4 . 1 1 3 3 THR HG21 H 1 1.15 0.05 . 1 . . . . . . . . . 6880 1 5 . 1 1 3 3 THR HG22 H 1 1.15 0.05 . 1 . . . . . . . . . 6880 1 6 . 1 1 3 3 THR HG23 H 1 1.15 0.05 . 1 . . . . . . . . . 6880 1 7 . 1 1 3 3 THR N N 15 118.95 0.05 . 1 . . . . . . . . . 6880 1 8 . 1 1 4 4 CYS H H 1 8.60 0.05 . 1 . . . . . . . . . 6880 1 9 . 1 1 4 4 CYS HA H 1 4.63 0.05 . 1 . . . . . . . . . 6880 1 10 . 1 1 4 4 CYS HB2 H 1 2.43 0.05 . 2 . . . . . . . . . 6880 1 11 . 1 1 4 4 CYS HB3 H 1 2.83 0.05 . 2 . . . . . . . . . 6880 1 12 . 1 1 4 4 CYS N N 15 120.78 0.05 . 1 . . . . . . . . . 6880 1 13 . 1 1 5 5 GLU H H 1 8.46 0.05 . 1 . . . . . . . . . 6880 1 14 . 1 1 5 5 GLU HA H 1 4.70 0.05 . 1 . . . . . . . . . 6880 1 15 . 1 1 5 5 GLU HB2 H 1 1.98 0.05 . 2 . . . . . . . . . 6880 1 16 . 1 1 5 5 GLU HB3 H 1 2.26 0.05 . 2 . . . . . . . . . 6880 1 17 . 1 1 5 5 GLU N N 15 121.14 0.05 . 1 . . . . . . . . . 6880 1 18 . 1 1 7 7 GLY H H 1 7.48 0.05 . 1 . . . . . . . . . 6880 1 19 . 1 1 7 7 GLY HA2 H 1 3.74 0.05 . 2 . . . . . . . . . 6880 1 20 . 1 1 7 7 GLY HA3 H 1 4.24 0.05 . 2 . . . . . . . . . 6880 1 21 . 1 1 7 7 GLY N N 15 110.42 0.05 . 1 . . . . . . . . . 6880 1 22 . 1 1 8 8 THR H H 1 7.71 0.05 . 1 . . . . . . . . . 6880 1 23 . 1 1 8 8 THR HA H 1 4.62 0.05 . 1 . . . . . . . . . 6880 1 24 . 1 1 8 8 THR N N 15 111.47 0.05 . 1 . . . . . . . . . 6880 1 25 . 1 1 9 9 THR H H 1 8.52 0.05 . 1 . . . . . . . . . 6880 1 26 . 1 1 9 9 THR HA H 1 5.52 0.05 . 1 . . . . . . . . . 6880 1 27 . 1 1 9 9 THR HB H 1 4.03 0.05 . 2 . . . . . . . . . 6880 1 28 . 1 1 9 9 THR HG21 H 1 1.14 0.05 . 1 . . . . . . . . . 6880 1 29 . 1 1 9 9 THR HG22 H 1 1.14 0.05 . 1 . . . . . . . . . 6880 1 30 . 1 1 9 9 THR HG23 H 1 1.14 0.05 . 1 . . . . . . . . . 6880 1 31 . 1 1 9 9 THR N N 15 115.48 0.05 . 1 . . . . . . . . . 6880 1 32 . 1 1 10 10 PHE H H 1 8.93 0.05 . 1 . . . . . . . . . 6880 1 33 . 1 1 10 10 PHE HA H 1 5.05 0.05 . 1 . . . . . . . . . 6880 1 34 . 1 1 10 10 PHE HB2 H 1 3.13 0.05 . 2 . . . . . . . . . 6880 1 35 . 1 1 10 10 PHE N N 15 122.05 0.05 . 1 . . . . . . . . . 6880 1 36 . 1 1 11 11 LYS H H 1 8.71 0.05 . 1 . . . . . . . . . 6880 1 37 . 1 1 11 11 LYS HA H 1 4.76 0.05 . 1 . . . . . . . . . 6880 1 38 . 1 1 11 11 LYS HB2 H 1 1.78 0.05 . 2 . . . . . . . . . 6880 1 39 . 1 1 11 11 LYS N N 15 120.27 0.05 . 1 . . . . . . . . . 6880 1 40 . 1 1 12 12 ASP H H 1 8.08 0.05 . 1 . . . . . . . . . 6880 1 41 . 1 1 12 12 ASP HA H 1 4.77 0.05 . 1 . . . . . . . . . 6880 1 42 . 1 1 12 12 ASP HB2 H 1 2.47 0.05 . 2 . . . . . . . . . 6880 1 43 . 1 1 12 12 ASP HB3 H 1 2.63 0.05 . 2 . . . . . . . . . 6880 1 44 . 1 1 12 12 ASP N N 15 123.02 0.05 . 1 . . . . . . . . . 6880 1 45 . 1 1 15 15 ASN H H 1 8.51 0.05 . 1 . . . . . . . . . 6880 1 46 . 1 1 15 15 ASN HA H 1 4.81 0.05 . 1 . . . . . . . . . 6880 1 47 . 1 1 15 15 ASN HB2 H 1 2.59 0.05 . 2 . . . . . . . . . 6880 1 48 . 1 1 15 15 ASN HB3 H 1 2.96 0.05 . 2 . . . . . . . . . 6880 1 49 . 1 1 15 15 ASN N N 15 122.21 0.05 . 1 . . . . . . . . . 6880 1 50 . 1 1 16 16 THR H H 1 8.16 0.05 . 1 . . . . . . . . . 6880 1 51 . 1 1 16 16 THR HA H 1 4.54 0.05 . 1 . . . . . . . . . 6880 1 52 . 1 1 16 16 THR HB H 1 3.91 0.05 . 2 . . . . . . . . . 6880 1 53 . 1 1 16 16 THR HG21 H 1 1.10 0.05 . 1 . . . . . . . . . 6880 1 54 . 1 1 16 16 THR HG22 H 1 1.10 0.05 . 1 . . . . . . . . . 6880 1 55 . 1 1 16 16 THR HG23 H 1 1.10 0.05 . 1 . . . . . . . . . 6880 1 56 . 1 1 16 16 THR N N 15 115.78 0.05 . 1 . . . . . . . . . 6880 1 57 . 1 1 17 17 CYS H H 1 8.97 0.05 . 1 . . . . . . . . . 6880 1 58 . 1 1 17 17 CYS HA H 1 5.21 0.05 . 1 . . . . . . . . . 6880 1 59 . 1 1 17 17 CYS HB2 H 1 1.92 0.39 . 2 . . . . . . . . . 6880 1 60 . 1 1 17 17 CYS HB3 H 1 1.09 0.39 . 2 . . . . . . . . . 6880 1 61 . 1 1 17 17 CYS N N 15 124.14 0.05 . 1 . . . . . . . . . 6880 1 62 . 1 1 18 18 ARG H H 1 8.58 0.05 . 1 . . . . . . . . . 6880 1 63 . 1 1 18 18 ARG HA H 1 4.97 0.05 . 1 . . . . . . . . . 6880 1 64 . 1 1 18 18 ARG HB2 H 1 1.68 0.05 . 2 . . . . . . . . . 6880 1 65 . 1 1 18 18 ARG HB3 H 1 1.80 0.05 . 2 . . . . . . . . . 6880 1 66 . 1 1 18 18 ARG HG2 H 1 1.50 0.05 . 2 . . . . . . . . . 6880 1 67 . 1 1 18 18 ARG N N 15 121.44 0.05 . 1 . . . . . . . . . 6880 1 68 . 1 1 19 19 CYS H H 1 9.51 0.05 . 1 . . . . . . . . . 6880 1 69 . 1 1 19 19 CYS HA H 1 4.77 0.05 . 1 . . . . . . . . . 6880 1 70 . 1 1 19 19 CYS HB2 H 1 2.93 0.05 . 2 . . . . . . . . . 6880 1 71 . 1 1 19 19 CYS HB3 H 1 3.38 0.05 . 2 . . . . . . . . . 6880 1 72 . 1 1 19 19 CYS N N 15 128.73 0.05 . 1 . . . . . . . . . 6880 1 73 . 1 1 20 20 GLY H H 1 9.18 0.05 . 1 . . . . . . . . . 6880 1 74 . 1 1 20 20 GLY HA2 H 1 4.26 0.05 . 1 . . . . . . . . . 6880 1 75 . 1 1 20 20 GLY HA3 H 1 4.10 0.16 . 2 . . . . . . . . . 6880 1 76 . 1 1 20 20 GLY N N 15 119.04 0.05 . 1 . . . . . . . . . 6880 1 77 . 1 1 22 22 ASP H H 1 7.93 0.05 . 1 . . . . . . . . . 6880 1 78 . 1 1 22 22 ASP HA H 1 4.53 0.05 . 1 . . . . . . . . . 6880 1 79 . 1 1 22 22 ASP N N 15 116.99 0.05 . 1 . . . . . . . . . 6880 1 80 . 1 1 23 23 GLY H H 1 7.84 0.05 . 1 . . . . . . . . . 6880 1 81 . 1 1 23 23 GLY HA2 H 1 4.03 0.05 . 2 . . . . . . . . . 6880 1 82 . 1 1 23 23 GLY HA3 H 1 4.21 0.05 . 2 . . . . . . . . . 6880 1 83 . 1 1 23 23 GLY N N 15 108.30 0.05 . 1 . . . . . . . . . 6880 1 84 . 1 1 24 24 LYS H H 1 7.93 0.05 . 1 . . . . . . . . . 6880 1 85 . 1 1 24 24 LYS HA H 1 5.08 0.05 . 1 . . . . . . . . . 6880 1 86 . 1 1 24 24 LYS HB2 H 1 1.50 0.05 . 2 . . . . . . . . . 6880 1 87 . 1 1 24 24 LYS HB3 H 1 2.02 0.05 . 2 . . . . . . . . . 6880 1 88 . 1 1 24 24 LYS HG2 H 1 1.35 0.05 . 2 . . . . . . . . . 6880 1 89 . 1 1 24 24 LYS N N 15 117.95 0.05 . 1 . . . . . . . . . 6880 1 90 . 1 1 26 26 ALA H H 1 8.70 0.05 . 1 . . . . . . . . . 6880 1 91 . 1 1 26 26 ALA HA H 1 4.76 0.05 . 1 . . . . . . . . . 6880 1 92 . 1 1 26 26 ALA HB1 H 1 1.39 0.05 . 1 . . . . . . . . . 6880 1 93 . 1 1 26 26 ALA HB2 H 1 1.39 0.05 . 1 . . . . . . . . . 6880 1 94 . 1 1 26 26 ALA HB3 H 1 1.39 0.05 . 1 . . . . . . . . . 6880 1 95 . 1 1 26 26 ALA N N 15 121.59 0.05 . 1 . . . . . . . . . 6880 1 96 . 1 1 27 27 ALA H H 1 8.11 0.05 . 1 . . . . . . . . . 6880 1 97 . 1 1 27 27 ALA HA H 1 4.76 0.05 . 1 . . . . . . . . . 6880 1 98 . 1 1 27 27 ALA HB1 H 1 1.39 0.05 . 1 . . . . . . . . . 6880 1 99 . 1 1 27 27 ALA HB2 H 1 1.39 0.05 . 1 . . . . . . . . . 6880 1 100 . 1 1 27 27 ALA HB3 H 1 1.39 0.05 . 1 . . . . . . . . . 6880 1 101 . 1 1 27 27 ALA N N 15 124.51 0.05 . 1 . . . . . . . . . 6880 1 102 . 1 1 29 29 THR H H 1 8.50 0.05 . 1 . . . . . . . . . 6880 1 103 . 1 1 29 29 THR HA H 1 4.28 0.05 . 1 . . . . . . . . . 6880 1 104 . 1 1 29 29 THR N N 15 113.82 0.05 . 1 . . . . . . . . . 6880 1 105 . 1 1 30 30 LEU H H 1 8.34 0.05 . 1 . . . . . . . . . 6880 1 106 . 1 1 30 30 LEU HA H 1 4.50 0.05 . 1 . . . . . . . . . 6880 1 107 . 1 1 30 30 LEU HB2 H 1 1.52 0.05 . 2 . . . . . . . . . 6880 1 108 . 1 1 30 30 LEU HB3 H 1 1.68 0.05 . 2 . . . . . . . . . 6880 1 109 . 1 1 30 30 LEU N N 15 123.06 0.05 . 1 . . . . . . . . . 6880 1 110 . 1 1 31 31 LYS H H 1 8.55 0.05 . 1 . . . . . . . . . 6880 1 111 . 1 1 31 31 LYS HA H 1 4.25 0.05 . 1 . . . . . . . . . 6880 1 112 . 1 1 31 31 LYS HB2 H 1 1.47 0.05 . 2 . . . . . . . . . 6880 1 113 . 1 1 31 31 LYS HB3 H 1 1.77 0.05 . 2 . . . . . . . . . 6880 1 114 . 1 1 31 31 LYS N N 15 123.12 0.05 . 1 . . . . . . . . . 6880 1 stop_ save_