################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51663 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cov2cc.BMRB _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 $chem_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' . . . 51663 1 2 '3D HNCACB' . . . 51663 1 3 '3D CBCACONH' . . . 51663 1 4 HNCO . . . 51663 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51663 1 2 $software_2 . . 51663 1 3 $software_3 . . 51663 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 CYS H H 1 8.492 0.001 . 1 . . . . . 2 CYS HN . 51663 1 2 . 1 . 1 2 2 CYS C C 13 174.412 0 . 1 . . . . . 2 CYS CO . 51663 1 3 . 1 . 1 2 2 CYS CA C 13 58.61 0.112 . 1 . . . . . 2 CYS CA . 51663 1 4 . 1 . 1 2 2 CYS CB C 13 33.102 0.043 . 1 . . . . . 2 CYS CB . 51663 1 5 . 1 . 1 2 2 CYS N N 15 124.426 0.008 . 1 . . . . . 2 CYS N . 51663 1 6 . 1 . 1 3 3 LYS H H 1 8.335 0.025 . 1 . . . . . 3 LYS HN . 51663 1 7 . 1 . 1 3 3 LYS C C 13 176.032 0 . 1 . . . . . 3 LYS CO . 51663 1 8 . 1 . 1 3 3 LYS CA C 13 57.247 0 . 1 . . . . . 3 LYS CA . 51663 1 9 . 1 . 1 3 3 LYS CB C 13 33.22 0 . 1 . . . . . 3 LYS CB . 51663 1 10 . 1 . 1 3 3 LYS N N 15 121.542 0 . 1 . . . . . 3 LYS N . 51663 1 11 . 1 . 1 4 4 PHE H H 1 8.31 0.002 . 1 . . . . . 4 PHE HN . 51663 1 12 . 1 . 1 4 4 PHE C C 13 175.347 0 . 1 . . . . . 4 PHE CO . 51663 1 13 . 1 . 1 4 4 PHE CA C 13 57.505 0 . 1 . . . . . 4 PHE CA . 51663 1 14 . 1 . 1 4 4 PHE CB C 13 39.169 0 . 1 . . . . . 4 PHE CB . 51663 1 15 . 1 . 1 4 4 PHE N N 15 122.005 0.001 . 1 . . . . . 4 PHE N . 51663 1 16 . 1 . 1 5 5 ASP H H 1 8.315 0.014 . 1 . . . . . 5 ASP HN . 51663 1 17 . 1 . 1 5 5 ASP C C 13 176.085 0 . 1 . . . . . 5 ASP CO . 51663 1 18 . 1 . 1 5 5 ASP CA C 13 54.492 0.145 . 1 . . . . . 5 ASP CA . 51663 1 19 . 1 . 1 5 5 ASP CB C 13 41.019 0.043 . 1 . . . . . 5 ASP CB . 51663 1 20 . 1 . 1 5 5 ASP N N 15 122.117 0.15 . 1 . . . . . 5 ASP N . 51663 1 21 . 1 . 1 6 6 GLU H H 1 8.262 0.012 . 1 . . . . . 6 GLU HN . 51663 1 22 . 1 . 1 6 6 GLU C C 13 176.218 0 . 1 . . . . . 6 GLU CO . 51663 1 23 . 1 . 1 6 6 GLU CA C 13 57.005 0.085 . 1 . . . . . 6 GLU CA . 51663 1 24 . 1 . 1 6 6 GLU CB C 13 30.128 0.055 . 1 . . . . . 6 GLU CB . 51663 1 25 . 1 . 1 6 6 GLU N N 15 120.784 0.058 . 1 . . . . . 6 GLU N . 51663 1 26 . 1 . 1 7 7 ASP H H 1 8.37 0.001 . 1 . . . . . 7 ASP HN . 51663 1 27 . 1 . 1 7 7 ASP C C 13 176.012 0 . 1 . . . . . 7 ASP CO . 51663 1 28 . 1 . 1 7 7 ASP CA C 13 54.4 0.055 . 1 . . . . . 7 ASP CA . 51663 1 29 . 1 . 1 7 7 ASP CB C 13 41.305 0.11 . 1 . . . . . 7 ASP CB . 51663 1 30 . 1 . 1 7 7 ASP N N 15 121.463 0.409 . 1 . . . . . 7 ASP N . 51663 1 31 . 1 . 1 8 8 ASP H H 1 8.309 0.004 . 1 . . . . . 8 ASP HN . 51663 1 32 . 1 . 1 8 8 ASP C C 13 176.295 0.037 . 1 . . . . . 8 ASP CO . 51663 1 33 . 1 . 1 8 8 ASP CA C 13 54.346 0.045 . 1 . . . . . 8 ASP CA . 51663 1 34 . 1 . 1 8 8 ASP CB C 13 40.97 0.16 . 1 . . . . . 8 ASP CB . 51663 1 35 . 1 . 1 8 8 ASP N N 15 121.615 0.057 . 1 . . . . . 8 ASP N . 51663 1 36 . 1 . 1 9 9 SER H H 1 8.25 0.001 . 1 . . . . . 9 SER HN . 51663 1 37 . 1 . 1 9 9 SER C C 13 174.305 0 . 1 . . . . . 9 SER CO . 51663 1 38 . 1 . 1 9 9 SER CA C 13 58.882 0.095 . 1 . . . . . 9 SER CA . 51663 1 39 . 1 . 1 9 9 SER CB C 13 64.157 0.024 . 1 . . . . . 9 SER CB . 51663 1 40 . 1 . 1 9 9 SER N N 15 116.079 0.058 . 1 . . . . . 9 SER N . 51663 1 41 . 1 . 1 10 10 GLU H H 1 8.332 0.002 . 1 . . . . . 10 GLU HN . 51663 1 42 . 1 . 1 10 10 GLU CA C 13 54.573 0.101 . 1 . . . . . 10 GLU CA . 51663 1 43 . 1 . 1 10 10 GLU CB C 13 29.927 0.347 . 1 . . . . . 10 GLU CB . 51663 1 44 . 1 . 1 10 10 GLU N N 15 123.66 0.058 . 1 . . . . . 10 GLU N . 51663 1 45 . 1 . 1 11 11 PRO C C 13 176.962 0 . 1 . . . . . 11 PRO CO . 51663 1 46 . 1 . 1 11 11 PRO CA C 13 63.085 0.241 . 1 . . . . . 11 PRO CA . 51663 1 47 . 1 . 1 11 11 PRO CB C 13 32.167 0.395 . 1 . . . . . 11 PRO CB . 51663 1 48 . 1 . 1 12 12 VAL H H 1 8.206 0.002 . 1 . . . . . 12 VAL HN . 51663 1 49 . 1 . 1 12 12 VAL C C 13 176.256 0.034 . 1 . . . . . 12 VAL CO . 51663 1 50 . 1 . 1 12 12 VAL CA C 13 63.011 0.09 . 1 . . . . . 12 VAL CA . 51663 1 51 . 1 . 1 12 12 VAL CB C 13 32.123 0.125 . 1 . . . . . 12 VAL CB . 51663 1 52 . 1 . 1 12 12 VAL N N 15 120.545 0.058 . 1 . . . . . 12 VAL N . 51663 1 53 . 1 . 1 13 13 LEU H H 1 8.295 0.003 . 1 . . . . . 13 LEU HN . 51663 1 54 . 1 . 1 13 13 LEU C C 13 177.109 0 . 1 . . . . . 13 LEU CO . 51663 1 55 . 1 . 1 13 13 LEU CA C 13 55.059 0.09 . 1 . . . . . 13 LEU CA . 51663 1 56 . 1 . 1 13 13 LEU CB C 13 42.167 0.233 . 1 . . . . . 13 LEU CB . 51663 1 57 . 1 . 1 13 13 LEU N N 15 125.722 0.058 . 1 . . . . . 13 LEU N . 51663 1 58 . 1 . 1 14 14 LYS H H 1 8.295 0.004 . 1 . . . . . 14 LYS HN . 51663 1 59 . 1 . 1 14 14 LYS C C 13 176.983 0 . 1 . . . . . 14 LYS CO . 51663 1 60 . 1 . 1 14 14 LYS CA C 13 56.592 0.055 . 1 . . . . . 14 LYS CA . 51663 1 61 . 1 . 1 14 14 LYS CB C 13 32.853 0.014 . 1 . . . . . 14 LYS CB . 51663 1 62 . 1 . 1 14 14 LYS N N 15 122.416 0.204 . 1 . . . . . 14 LYS N . 51663 1 63 . 1 . 1 15 15 GLY H H 1 8.4 0.001 . 1 . . . . . 15 GLY HN . 51663 1 64 . 1 . 1 15 15 GLY C C 13 173.949 0 . 1 . . . . . 15 GLY CO . 51663 1 65 . 1 . 1 15 15 GLY CA C 13 45.394 0.089 . 1 . . . . . 15 GLY CA . 51663 1 66 . 1 . 1 15 15 GLY N N 15 109.983 0.23 . 1 . . . . . 15 GLY N . 51663 1 67 . 1 . 1 16 16 VAL H H 1 7.911 0.001 . 1 . . . . . 16 VAL HN . 51663 1 68 . 1 . 1 16 16 VAL C C 13 175.894 0 . 1 . . . . . 16 VAL CO . 51663 1 69 . 1 . 1 16 16 VAL CA C 13 62.276 0.123 . 1 . . . . . 16 VAL CA . 51663 1 70 . 1 . 1 16 16 VAL CB C 13 32.635 0.068 . 1 . . . . . 16 VAL CB . 51663 1 71 . 1 . 1 16 16 VAL N N 15 119.497 0.049 . 1 . . . . . 16 VAL N . 51663 1 72 . 1 . 1 17 17 LYS H H 1 8.356 0.002 . 1 . . . . . 17 LYS HN . 51663 1 73 . 1 . 1 17 17 LYS C C 13 176.003 0 . 1 . . . . . 17 LYS CO . 51663 1 74 . 1 . 1 17 17 LYS CA C 13 55.975 0.014 . 1 . . . . . 17 LYS CA . 51663 1 75 . 1 . 1 17 17 LYS CB C 13 32.909 0.041 . 1 . . . . . 17 LYS CB . 51663 1 76 . 1 . 1 17 17 LYS N N 15 125.33 0.058 . 1 . . . . . 17 LYS N . 51663 1 77 . 1 . 1 18 18 LEU H H 1 8.221 0.002 . 1 . . . . . 18 LEU HN . 51663 1 78 . 1 . 1 18 18 LEU C C 13 176.644 0 . 1 . . . . . 18 LEU CO . 51663 1 79 . 1 . 1 18 18 LEU CA C 13 55.168 0.164 . 1 . . . . . 18 LEU CA . 51663 1 80 . 1 . 1 18 18 LEU CB C 13 42.494 0.071 . 1 . . . . . 18 LEU CB . 51663 1 81 . 1 . 1 18 18 LEU N N 15 124.078 0.058 . 1 . . . . . 18 LEU N . 51663 1 82 . 1 . 1 19 19 HIS H H 1 8.193 0.001 . 1 . . . . . 19 HIS HN . 51663 1 83 . 1 . 1 19 19 HIS C C 13 174.36 0 . 1 . . . . . 19 HIS CO . 51663 1 84 . 1 . 1 19 19 HIS CA C 13 55.524 0.082 . 1 . . . . . 19 HIS CA . 51663 1 85 . 1 . 1 19 19 HIS CB C 13 30.538 0.028 . 1 . . . . . 19 HIS CB . 51663 1 86 . 1 . 1 19 19 HIS N N 15 119.648 0.204 . 1 . . . . . 19 HIS N . 51663 1 87 . 1 . 1 20 20 TYR H H 1 8.169 0.003 . 1 . . . . . 20 TYR HN . 51663 1 88 . 1 . 1 20 20 TYR C C 13 175.072 0 . 1 . . . . . 20 TYR CO . 51663 1 89 . 1 . 1 20 20 TYR CA C 13 57.934 0.082 . 1 . . . . . 20 TYR CA . 51663 1 90 . 1 . 1 20 20 TYR CB C 13 38.758 0.082 . 1 . . . . . 20 TYR CB . 51663 1 91 . 1 . 1 20 20 TYR N N 15 121.846 0.058 . 1 . . . . . 20 TYR N . 51663 1 92 . 1 . 1 21 21 THR H H 1 7.747 0.002 . 1 . . . . . 21 THR HN . 51663 1 93 . 1 . 1 21 21 THR CA C 13 63.112 0 . 1 . . . . . 21 THR CA . 51663 1 94 . 1 . 1 21 21 THR CB C 13 70.838 0 . 1 . . . . . 21 THR CB . 51663 1 95 . 1 . 1 21 21 THR N N 15 120.191 0.058 . 1 . . . . . 21 THR N . 51663 1 stop_ save_