################################### # 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 52007 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cov2ac_t21e.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' . . . 52007 1 2 '3D HNCACB' . . . 52007 1 3 '3D HNCO' . . . 52007 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 . . 52007 1 2 $software_2 . . 52007 1 3 $software_3 . . 52007 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 1 1 ALA C C 13 174.183 0 . 1 . . . . . 1 ALA CO . 52007 1 2 . 1 . 1 2 2 CYS H H 1 8.458 0.001 . 1 . . . . . 2 CYS HN . 52007 1 3 . 1 . 1 2 2 CYS C C 13 174.461 0 . 1 . . . . . 2 CYS CO . 52007 1 4 . 1 . 1 2 2 CYS CA C 13 58.414 0 . 1 . . . . . 2 CYS CA . 52007 1 5 . 1 . 1 2 2 CYS CB C 13 33.059 0 . 1 . . . . . 2 CYS CB . 52007 1 6 . 1 . 1 2 2 CYS N N 15 124.233 0.065 . 1 . . . . . 2 CYS N . 52007 1 7 . 1 . 1 3 3 LYS H H 1 8.308 0.001 . 1 . . . . . 3 LYS HN . 52007 1 8 . 1 . 1 3 3 LYS C C 13 176.225 0 . 1 . . . . . 3 LYS CO . 52007 1 9 . 1 . 1 3 3 LYS CA C 13 57.509 0 . 1 . . . . . 3 LYS CA . 52007 1 10 . 1 . 1 3 3 LYS CB C 13 33.2 0 . 1 . . . . . 3 LYS CB . 52007 1 11 . 1 . 1 3 3 LYS N N 15 121.397 0.006 . 1 . . . . . 3 LYS N . 52007 1 12 . 1 . 1 4 4 PHE H H 1 8.269 0.009 . 1 . . . . . 4 PHE HN . 52007 1 13 . 1 . 1 4 4 PHE C C 13 175.455 0 . 1 . . . . . 4 PHE CO . 52007 1 14 . 1 . 1 4 4 PHE CA C 13 57.841 0 . 1 . . . . . 4 PHE CA . 52007 1 15 . 1 . 1 4 4 PHE CB C 13 39.14 0 . 1 . . . . . 4 PHE CB . 52007 1 16 . 1 . 1 4 4 PHE N N 15 121.771 0.002 . 1 . . . . . 4 PHE N . 52007 1 17 . 1 . 1 5 5 ASP H H 1 8.272 0.009 . 1 . . . . . 5 ASP HN . 52007 1 18 . 1 . 1 5 5 ASP C C 13 176.085 0 . 1 . . . . . 5 ASP CO . 52007 1 19 . 1 . 1 5 5 ASP CA C 13 54.62 0 . 1 . . . . . 5 ASP CA . 52007 1 20 . 1 . 1 5 5 ASP CB C 13 41.196 0 . 1 . . . . . 5 ASP CB . 52007 1 21 . 1 . 1 5 5 ASP N N 15 121.954 0.315 . 1 . . . . . 5 ASP N . 52007 1 22 . 1 . 1 6 6 GLU H H 1 8.22 0.002 . 1 . . . . . 6 GLU HN . 52007 1 23 . 1 . 1 6 6 GLU C C 13 176.176 0 . 1 . . . . . 6 GLU CO . 52007 1 24 . 1 . 1 6 6 GLU CA C 13 56.976 0 . 1 . . . . . 6 GLU CA . 52007 1 25 . 1 . 1 6 6 GLU CB C 13 30.621 0 . 1 . . . . . 6 GLU CB . 52007 1 26 . 1 . 1 6 6 GLU N N 15 120.662 0.071 . 1 . . . . . 6 GLU N . 52007 1 27 . 1 . 1 7 7 ASP H H 1 8.335 0.004 . 1 . . . . . 7 ASP HN . 52007 1 28 . 1 . 1 7 7 ASP C C 13 175.369 0 . 1 . . . . . 7 ASP CO . 52007 1 29 . 1 . 1 7 7 ASP CA C 13 54.346 0 . 1 . . . . . 7 ASP CA . 52007 1 30 . 1 . 1 7 7 ASP CB C 13 41.196 0 . 1 . . . . . 7 ASP CB . 52007 1 31 . 1 . 1 7 7 ASP N N 15 121.165 0.062 . 1 . . . . . 7 ASP N . 52007 1 32 . 1 . 1 8 8 ASP H H 1 8.261 0.002 . 1 . . . . . 8 ASP HN . 52007 1 33 . 1 . 1 8 8 ASP C C 13 176.332 0 . 1 . . . . . 8 ASP CO . 52007 1 34 . 1 . 1 8 8 ASP CA C 13 54.386 0 . 1 . . . . . 8 ASP CA . 52007 1 35 . 1 . 1 8 8 ASP CB C 13 41.077 0 . 1 . . . . . 8 ASP CB . 52007 1 36 . 1 . 1 8 8 ASP N N 15 121.249 0 . 1 . . . . . 8 ASP N . 52007 1 37 . 1 . 1 9 9 SER H H 1 8.223 0.002 . 1 . . . . . 9 SER HN . 52007 1 38 . 1 . 1 9 9 SER C C 13 174.305 0 . 1 . . . . . 9 SER CO . 52007 1 39 . 1 . 1 9 9 SER CA C 13 59.237 0 . 1 . . . . . 9 SER CA . 52007 1 40 . 1 . 1 9 9 SER CB C 13 64.522 0.025 . 1 . . . . . 9 SER CB . 52007 1 41 . 1 . 1 9 9 SER N N 15 115.99 0.007 . 1 . . . . . 9 SER N . 52007 1 42 . 1 . 1 10 10 GLU H H 1 8.298 0 . 1 . . . . . 10 GLU HN . 52007 1 43 . 1 . 1 10 10 GLU CA C 13 54.532 0.142 . 1 . . . . . 10 GLU CA . 52007 1 44 . 1 . 1 10 10 GLU CB C 13 29.911 0.331 . 1 . . . . . 10 GLU CB . 52007 1 45 . 1 . 1 10 10 GLU N N 15 123.583 0.008 . 1 . . . . . 10 GLU N . 52007 1 46 . 1 . 1 11 11 PRO C C 13 176.962 0 . 1 . . . . . 11 PRO CO . 52007 1 47 . 1 . 1 11 11 PRO CA C 13 62.873 0 . 1 . . . . . 11 PRO CA . 52007 1 48 . 1 . 1 11 11 PRO CB C 13 32.265 0 . 1 . . . . . 11 PRO CB . 52007 1 49 . 1 . 1 12 12 VAL H H 1 8.169 0.003 . 1 . . . . . 12 VAL HN . 52007 1 50 . 1 . 1 12 12 VAL C C 13 176.104 0 . 1 . . . . . 12 VAL CO . 52007 1 51 . 1 . 1 12 12 VAL CA C 13 62.794 0.318 . 1 . . . . . 12 VAL CA . 52007 1 52 . 1 . 1 12 12 VAL CB C 13 32.011 0.308 . 1 . . . . . 12 VAL CB . 52007 1 53 . 1 . 1 12 12 VAL N N 15 120.452 0.013 . 1 . . . . . 12 VAL N . 52007 1 54 . 1 . 1 13 13 LEU H H 1 8.261 0.003 . 1 . . . . . 13 LEU HN . 52007 1 55 . 1 . 1 13 13 LEU C C 13 177.102 0 . 1 . . . . . 13 LEU CO . 52007 1 56 . 1 . 1 13 13 LEU CA C 13 55.18 0.011 . 1 . . . . . 13 LEU CA . 52007 1 57 . 1 . 1 13 13 LEU CB C 13 42.181 0.056 . 1 . . . . . 13 LEU CB . 52007 1 58 . 1 . 1 13 13 LEU N N 15 125.593 0.066 . 1 . . . . . 13 LEU N . 52007 1 59 . 1 . 1 14 14 LYS H H 1 8.254 0.002 . 1 . . . . . 14 LYS HN . 52007 1 60 . 1 . 1 14 14 LYS C C 13 177.044 0 . 1 . . . . . 14 LYS CO . 52007 1 61 . 1 . 1 14 14 LYS CA C 13 56.373 0 . 1 . . . . . 14 LYS CA . 52007 1 62 . 1 . 1 14 14 LYS CB C 13 33.141 0 . 1 . . . . . 14 LYS CB . 52007 1 63 . 1 . 1 14 14 LYS N N 15 122.253 0.003 . 1 . . . . . 14 LYS N . 52007 1 64 . 1 . 1 15 15 GLY H H 1 8.361 0.005 . 1 . . . . . 15 GLY HN . 52007 1 65 . 1 . 1 15 15 GLY C C 13 173.902 0 . 1 . . . . . 15 GLY CO . 52007 1 66 . 1 . 1 15 15 GLY CA C 13 45.415 0 . 1 . . . . . 15 GLY CA . 52007 1 67 . 1 . 1 15 15 GLY N N 15 109.827 0.004 . 1 . . . . . 15 GLY N . 52007 1 68 . 1 . 1 16 16 VAL H H 1 7.881 0.002 . 1 . . . . . 16 VAL HN . 52007 1 69 . 1 . 1 16 16 VAL C C 13 175.8 0 . 1 . . . . . 16 VAL CO . 52007 1 70 . 1 . 1 16 16 VAL CA C 13 62.4 0 . 1 . . . . . 16 VAL CA . 52007 1 71 . 1 . 1 16 16 VAL CB C 13 32.703 0 . 1 . . . . . 16 VAL CB . 52007 1 72 . 1 . 1 16 16 VAL N N 15 119.391 0.013 . 1 . . . . . 16 VAL N . 52007 1 73 . 1 . 1 17 17 LYS H H 1 8.329 0.001 . 1 . . . . . 17 LYS HN . 52007 1 74 . 1 . 1 17 17 LYS C C 13 176.05 0 . 1 . . . . . 17 LYS CO . 52007 1 75 . 1 . 1 17 17 LYS CA C 13 56.455 0 . 1 . . . . . 17 LYS CA . 52007 1 76 . 1 . 1 17 17 LYS CB C 13 33.005 0 . 1 . . . . . 17 LYS CB . 52007 1 77 . 1 . 1 17 17 LYS N N 15 125.278 0.05 . 1 . . . . . 17 LYS N . 52007 1 78 . 1 . 1 18 18 LEU H H 1 8.267 0.001 . 1 . . . . . 18 LEU HN . 52007 1 79 . 1 . 1 18 18 LEU C C 13 176.643 0 . 1 . . . . . 18 LEU CO . 52007 1 80 . 1 . 1 18 18 LEU CA C 13 55.517 0 . 1 . . . . . 18 LEU CA . 52007 1 81 . 1 . 1 18 18 LEU CB C 13 42.739 0 . 1 . . . . . 18 LEU CB . 52007 1 82 . 1 . 1 18 18 LEU N N 15 124.245 0.152 . 1 . . . . . 18 LEU N . 52007 1 83 . 1 . 1 19 19 HIS H H 1 8.159 0.002 . 1 . . . . . 19 HIS HN . 52007 1 84 . 1 . 1 19 19 HIS C C 13 174.313 0 . 1 . . . . . 19 HIS CO . 52007 1 85 . 1 . 1 19 19 HIS CA C 13 55.442 0 . 1 . . . . . 19 HIS CA . 52007 1 86 . 1 . 1 19 19 HIS CB C 13 30.511 0 . 1 . . . . . 19 HIS CB . 52007 1 87 . 1 . 1 19 19 HIS N N 15 119.591 0.208 . 1 . . . . . 19 HIS N . 52007 1 88 . 1 . 1 20 20 TYR H H 1 8.003 0.002 . 1 . . . . . 20 TYR HN . 52007 1 89 . 1 . 1 20 20 TYR C C 13 174.442 0 . 1 . . . . . 20 TYR CO . 52007 1 90 . 1 . 1 20 20 TYR CA C 13 57.798 0 . 1 . . . . . 20 TYR CA . 52007 1 91 . 1 . 1 20 20 TYR CB C 13 39.004 0 . 1 . . . . . 20 TYR CB . 52007 1 92 . 1 . 1 20 20 TYR N N 15 121.778 0.023 . 1 . . . . . 20 TYR N . 52007 1 93 . 1 . 1 21 21 GLU H H 1 7.847 0.001 . 1 . . . . . 21 GLU HN . 52007 1 94 . 1 . 1 21 21 GLU CA C 13 57.798 0 . 1 . . . . . 21 GLU CA . 52007 1 95 . 1 . 1 21 21 GLU CB C 13 31.114 0 . 1 . . . . . 21 GLU CB . 52007 1 96 . 1 . 1 21 21 GLU N N 15 126.845 0.002 . 1 . . . . . 21 GLU N . 52007 1 stop_ save_