################################### # 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 30596 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 spin diffusion' . . . 30596 1 2 '1D PITHIRDs-CT' . . . 30596 1 3 '1D 13C-31P REDOR' . . . 30596 1 4 '2H relaxation' . . . 30596 1 5 '2H static' . . . 30596 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 ALA C C 13 176.2 1.00 . . . . . . A 2 ALA C . 30596 1 2 . 1 . 1 2 2 ALA CA C 13 53.0 1.00 . . . . . . A 2 ALA CA . 30596 1 3 . 1 . 1 2 2 ALA CB C 13 19.9 1.00 . . . . . . A 2 ALA CB . 30596 1 4 . 1 . 1 3 3 GLU C C 13 174.6 1.00 . . . . . . A 3 GLU C . 30596 1 5 . 1 . 1 3 3 GLU CA C 13 54.8 1.00 . . . . . . A 3 GLU CA . 30596 1 6 . 1 . 1 3 3 GLU CB C 13 28.0 1.00 . . . . . . A 3 GLU CB . 30596 1 7 . 1 . 1 3 3 GLU CG C 13 36.6 1.00 . . . . . . A 3 GLU CG . 30596 1 8 . 1 . 1 3 3 GLU CD C 13 180.2 1.00 . . . . . . A 3 GLU CD . 30596 1 9 . 1 . 1 4 4 PHE C C 13 175.2 1.00 . . . . . . A 4 PHE C . 30596 1 10 . 1 . 1 4 4 PHE CA C 13 55.7 1.00 . . . . . . A 4 PHE CA . 30596 1 11 . 1 . 1 4 4 PHE CB C 13 39.9 1.00 . . . . . . A 4 PHE CB . 30596 1 12 . 1 . 1 7 7 ASP C C 13 173.9 1.00 . . . . . . A 7 ASP C . 30596 1 13 . 1 . 1 7 7 ASP CA C 13 54.9 1.00 . . . . . . A 7 ASP CA . 30596 1 14 . 1 . 1 7 7 ASP CB C 13 38.5 1.00 . . . . . . A 7 ASP CB . 30596 1 15 . 1 . 1 7 7 ASP CG C 13 177.9 1.00 . . . . . . A 7 ASP CG . 30596 1 16 . 1 . 1 9 9 GLY C C 13 171.9 1.00 . . . . . . A 9 GLY C . 30596 1 17 . 1 . 1 9 9 GLY CA C 13 42.5 1.00 . . . . . . A 9 GLY CA . 30596 1 18 . 1 . 1 10 10 TYR C C 13 175.9 1.00 . . . . . . A 10 TYR C . 30596 1 19 . 1 . 1 10 10 TYR CA C 13 57.3 1.00 . . . . . . A 10 TYR CA . 30596 1 20 . 1 . 1 10 10 TYR CB C 13 40.2 1.00 . . . . . . A 10 TYR CB . 30596 1 21 . 1 . 1 11 11 GLU C C 13 173.5 1.00 . . . . . . A 11 GLU C . 30596 1 22 . 1 . 1 11 11 GLU CA C 13 54.0 1.00 . . . . . . A 11 GLU CA . 30596 1 23 . 1 . 1 11 11 GLU CB C 13 31.6 1.00 . . . . . . A 11 GLU CB . 30596 1 24 . 1 . 1 11 11 GLU CG C 13 34.7 1.00 . . . . . . A 11 GLU CG . 30596 1 25 . 1 . 1 11 11 GLU CD C 13 181.9 1.00 . . . . . . A 11 GLU CD . 30596 1 26 . 1 . 1 12 12 VAL C C 13 174.1 1.00 . . . . . . A 12 VAL C . 30596 1 27 . 1 . 1 12 12 VAL CA C 13 60.4 1.00 . . . . . . A 12 VAL CA . 30596 1 28 . 1 . 1 12 12 VAL CB C 13 33.7 1.00 . . . . . . A 12 VAL CB . 30596 1 29 . 1 . 1 12 12 VAL CG1 C 13 20.7 1.00 . . . . . . A 12 VAL CG1 . 30596 1 30 . 1 . 1 15 15 GLN C C 13 172.6 1.00 . . . . . . A 15 GLN C . 30596 1 31 . 1 . 1 15 15 GLN CA C 13 53.7 1.00 . . . . . . A 15 GLN CA . 30596 1 32 . 1 . 1 15 15 GLN CB C 13 27.1 1.00 . . . . . . A 15 GLN CB . 30596 1 33 . 1 . 1 15 15 GLN CG C 13 33.1 1.00 . . . . . . A 15 GLN CG . 30596 1 34 . 1 . 1 15 15 GLN CD C 13 181.6 1.00 . . . . . . A 15 GLN CD . 30596 1 35 . 1 . 1 17 17 LEU C C 13 173.4 1.00 . . . . . . A 17 LEU C . 30596 1 36 . 1 . 1 17 17 LEU CA C 13 53.1 1.00 . . . . . . A 17 LEU CA . 30596 1 37 . 1 . 1 17 17 LEU CB C 13 44.3 1.00 . . . . . . A 17 LEU CB . 30596 1 38 . 1 . 1 17 17 LEU CG C 13 26.3 1.00 . . . . . . A 17 LEU CG . 30596 1 39 . 1 . 1 17 17 LEU CD1 C 13 24.3 1.00 . . . . . . A 17 LEU CD1 . 30596 1 40 . 1 . 1 17 17 LEU CD2 C 13 24.3 1.00 . . . . . . A 17 LEU CD2 . 30596 1 41 . 1 . 1 18 18 VAL C C 13 173.0 1.00 . . . . . . A 18 VAL C . 30596 1 42 . 1 . 1 18 18 VAL CA C 13 60.6 1.00 . . . . . . A 18 VAL CA . 30596 1 43 . 1 . 1 18 18 VAL CB C 13 35.3 1.00 . . . . . . A 18 VAL CB . 30596 1 44 . 1 . 1 18 18 VAL CG1 C 13 20.9 1.00 . . . . . . A 18 VAL CG1 . 30596 1 45 . 1 . 1 19 19 PHE C C 13 172.2 1.00 . . . . . . A 19 PHE C . 30596 1 46 . 1 . 1 19 19 PHE CA C 13 54.7 1.00 . . . . . . A 19 PHE CA . 30596 1 47 . 1 . 1 19 19 PHE CB C 13 40.3 1.00 . . . . . . A 19 PHE CB . 30596 1 48 . 1 . 1 20 20 PHE C C 13 173.0 1.00 . . . . . . A 20 PHE C . 30596 1 49 . 1 . 1 20 20 PHE CA C 13 54.7 1.00 . . . . . . A 20 PHE CA . 30596 1 50 . 1 . 1 20 20 PHE CB C 13 43.1 1.00 . . . . . . A 20 PHE CB . 30596 1 51 . 1 . 1 21 21 ALA C C 13 173.5 1.00 . . . . . . A 21 ALA C . 30596 1 52 . 1 . 1 21 21 ALA CA C 13 49.1 1.00 . . . . . . A 21 ALA CA . 30596 1 53 . 1 . 1 21 21 ALA CB C 13 21.8 1.00 . . . . . . A 21 ALA CB . 30596 1 54 . 1 . 1 22 22 GLU C C 13 172.8 1.00 . . . . . . A 22 GLU C . 30596 1 55 . 1 . 1 22 22 GLU CA C 13 53.4 1.00 . . . . . . A 22 GLU CA . 30596 1 56 . 1 . 1 22 22 GLU CB C 13 32.4 1.00 . . . . . . A 22 GLU CB . 30596 1 57 . 1 . 1 22 22 GLU CG C 13 35.5 1.00 . . . . . . A 22 GLU CG . 30596 1 58 . 1 . 1 22 22 GLU CD C 13 179.4 1.00 . . . . . . A 22 GLU CD . 30596 1 59 . 1 . 1 23 23 ASP C C 13 175.2 1.00 . . . . . . A 23 ASP C . 30596 1 60 . 1 . 1 23 23 ASP CA C 13 52.4 1.00 . . . . . . A 23 ASP CA . 30596 1 61 . 1 . 1 23 23 ASP CB C 13 38.6 1.00 . . . . . . A 23 ASP CB . 30596 1 62 . 1 . 1 23 23 ASP CG C 13 176.5 1.00 . . . . . . A 23 ASP CG . 30596 1 63 . 1 . 1 24 24 VAL C C 13 176.8 1.00 . . . . . . A 24 VAL C . 30596 1 64 . 1 . 1 24 24 VAL CA C 13 60.2 1.00 . . . . . . A 24 VAL CA . 30596 1 65 . 1 . 1 24 24 VAL CB C 13 33.3 1.00 . . . . . . A 24 VAL CB . 30596 1 66 . 1 . 1 24 24 VAL CG1 C 13 21.8 1.00 . . . . . . A 24 VAL CG1 . 30596 1 67 . 1 . 1 25 25 GLY C C 13 171.0 1.00 . . . . . . A 25 GLY C . 30596 1 68 . 1 . 1 25 25 GLY CA C 13 47.6 1.00 . . . . . . A 25 GLY CA . 30596 1 69 . 1 . 1 26 26 SER C C 13 172.6 1.00 . . . . . . A 26 SER C . 30596 1 70 . 1 . 1 26 26 SER CA C 13 55.7 1.00 . . . . . . A 26 SER CA . 30596 1 71 . 1 . 1 26 26 SER CB C 13 65.6 1.00 . . . . . . A 26 SER CB . 30596 1 72 . 1 . 1 27 27 ASN C C 13 172.1 1.00 . . . . . . A 27 ASN C . 30596 1 73 . 1 . 1 27 27 ASN CA C 13 51.8 1.00 . . . . . . A 27 ASN CA . 30596 1 74 . 1 . 1 27 27 ASN CB C 13 39.3 1.00 . . . . . . A 27 ASN CB . 30596 1 75 . 1 . 1 27 27 ASN CG C 13 175.0 1.00 . . . . . . A 27 ASN CG . 30596 1 76 . 1 . 1 28 28 LYS C C 13 174.6 1.00 . . . . . . A 28 LYS C . 30596 1 77 . 1 . 1 28 28 LYS CA C 13 55.8 1.00 . . . . . . A 28 LYS CA . 30596 1 78 . 1 . 1 28 28 LYS CB C 13 35.7 1.00 . . . . . . A 28 LYS CB . 30596 1 79 . 1 . 1 28 28 LYS CG C 13 25.8 1.00 . . . . . . A 28 LYS CG . 30596 1 80 . 1 . 1 28 28 LYS CD C 13 29.6 1.00 . . . . . . A 28 LYS CD . 30596 1 81 . 1 . 1 28 28 LYS CE C 13 42.6 1.00 . . . . . . A 28 LYS CE . 30596 1 82 . 1 . 1 29 29 GLY C C 13 171.2 1.00 . . . . . . A 29 GLY C . 30596 1 83 . 1 . 1 29 29 GLY CA C 13 47.9 1.00 . . . . . . A 29 GLY CA . 30596 1 84 . 1 . 1 30 30 ALA C C 13 174.1 1.00 . . . . . . A 30 ALA C . 30596 1 85 . 1 . 1 30 30 ALA CA C 13 49.1 1.00 . . . . . . A 30 ALA CA . 30596 1 86 . 1 . 1 30 30 ALA CB C 13 20.7 1.00 . . . . . . A 30 ALA CB . 30596 1 87 . 1 . 1 31 31 ILE C C 13 173.4 1.00 . . . . . . A 31 ILE C . 30596 1 88 . 1 . 1 31 31 ILE CA C 13 59.9 1.00 . . . . . . A 31 ILE CA . 30596 1 89 . 1 . 1 31 31 ILE CB C 13 39.1 1.00 . . . . . . A 31 ILE CB . 30596 1 90 . 1 . 1 31 31 ILE CG1 C 13 27.3 1.00 . . . . . . A 31 ILE CG1 . 30596 1 91 . 1 . 1 31 31 ILE CG2 C 13 19.0 1.00 . . . . . . A 31 ILE CG2 . 30596 1 92 . 1 . 1 31 31 ILE CD1 C 13 12.8 1.00 . . . . . . A 31 ILE CD1 . 30596 1 93 . 1 . 1 32 32 ILE C C 13 174.9 1.00 . . . . . . A 32 ILE C . 30596 1 94 . 1 . 1 32 32 ILE CA C 13 56.9 1.00 . . . . . . A 32 ILE CA . 30596 1 95 . 1 . 1 32 32 ILE CB C 13 41.3 1.00 . . . . . . A 32 ILE CB . 30596 1 96 . 1 . 1 32 32 ILE CG1 C 13 25.6 1.00 . . . . . . A 32 ILE CG1 . 30596 1 97 . 1 . 1 32 32 ILE CG2 C 13 15.9 1.00 . . . . . . A 32 ILE CG2 . 30596 1 98 . 1 . 1 32 32 ILE CD1 C 13 12.9 1.00 . . . . . . A 32 ILE CD1 . 30596 1 99 . 1 . 1 33 33 GLY C C 13 171.0 1.00 . . . . . . A 33 GLY C . 30596 1 100 . 1 . 1 33 33 GLY CA C 13 42.9 1.00 . . . . . . A 33 GLY CA . 30596 1 101 . 1 . 1 34 34 LEU C C 13 173.1 1.00 . . . . . . A 34 LEU C . 30596 1 102 . 1 . 1 34 34 LEU CA C 13 52.8 1.00 . . . . . . A 34 LEU CA . 30596 1 103 . 1 . 1 34 34 LEU CB C 13 45.3 1.00 . . . . . . A 34 LEU CB . 30596 1 104 . 1 . 1 34 34 LEU CG C 13 26.5 1.00 . . . . . . A 34 LEU CG . 30596 1 105 . 1 . 1 34 34 LEU CD1 C 13 25.1 1.00 . . . . . . A 34 LEU CD1 . 30596 1 106 . 1 . 1 34 34 LEU CD2 C 13 25.1 1.00 . . . . . . A 34 LEU CD2 . 30596 1 107 . 1 . 1 35 35 MET C C 13 172.8 1.00 . . . . . . A 35 MET C . 30596 1 108 . 1 . 1 35 35 MET CA C 13 53.5 1.00 . . . . . . A 35 MET CA . 30596 1 109 . 1 . 1 35 35 MET CB C 13 35.4 1.00 . . . . . . A 35 MET CB . 30596 1 110 . 1 . 1 35 35 MET CG C 13 31.3 1.00 . . . . . . A 35 MET CG . 30596 1 111 . 1 . 1 35 35 MET CE C 13 16.9 1.00 . . . . . . A 35 MET CE . 30596 1 112 . 1 . 1 36 36 VAL C C 13 174.4 1.00 . . . . . . A 36 VAL C . 30596 1 113 . 1 . 1 36 36 VAL CA C 13 59.5 1.00 . . . . . . A 36 VAL CA . 30596 1 114 . 1 . 1 36 36 VAL CB C 13 34.5 1.00 . . . . . . A 36 VAL CB . 30596 1 115 . 1 . 1 36 36 VAL CG1 C 13 20.3 1.00 . . . . . . A 36 VAL CG1 . 30596 1 116 . 1 . 1 37 37 GLY C C 13 170.4 1.00 . . . . . . A 37 GLY C . 30596 1 117 . 1 . 1 37 37 GLY CA C 13 42.4 1.00 . . . . . . A 37 GLY CA . 30596 1 118 . 1 . 1 38 38 GLY C C 13 170.1 1.00 . . . . . . A 38 GLY C . 30596 1 119 . 1 . 1 38 38 GLY CA C 13 42.4 1.00 . . . . . . A 38 GLY CA . 30596 1 120 . 1 . 1 39 39 VAL C C 13 173.4 1.00 . . . . . . A 39 VAL C . 30596 1 121 . 1 . 1 39 39 VAL CA C 13 59.5 1.00 . . . . . . A 39 VAL CA . 30596 1 122 . 1 . 1 39 39 VAL CB C 13 33.5 1.00 . . . . . . A 39 VAL CB . 30596 1 123 . 1 . 1 39 39 VAL CG1 C 13 20.6 1.00 . . . . . . A 39 VAL CG1 . 30596 1 stop_ save_