################################### # 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 16254 _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 13C-13C DARR 40 ms, 100 ms & 200 ms' . . . 16254 1 3 '2D CM5RR 0.8 ms & 1.5 ms' . . . 16254 1 5 '3D 15N-13C-13C NCACX' . . . 16254 1 6 '3D 15N-13C-13C NCOCX' . . . 16254 1 7 '2D 15N-13C NCX' . . . 16254 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 13 172.700 . . 1 . . . . 1 A C . 16254 1 2 . 1 1 1 1 ALA CA C 13 51.200 . . 1 . . . . 1 A CA . 16254 1 3 . 1 1 1 1 ALA CB C 13 19.200 . . 1 . . . . 1 A CB . 16254 1 4 . 1 1 1 1 ALA N N 15 41.700 . . 1 . . . . 1 A N . 16254 1 5 . 1 1 2 2 CYS C C 13 173.100 . . 1 . . . . 2 C C . 16254 1 6 . 1 1 2 2 CYS CA C 13 54.900 . . 1 . . . . 2 C CA . 16254 1 7 . 1 1 2 2 CYS CB C 13 48.400 . . 1 . . . . 2 C CB . 16254 1 8 . 1 1 2 2 CYS N N 15 117.800 . . 1 . . . . 2 C N . 16254 1 9 . 1 1 3 3 TYR C C 13 174.300 . . 1 . . . . 3 Y C . 16254 1 10 . 1 1 3 3 TYR CA C 13 56.350 . . 1 . . . . 3 Y CA . 16254 1 11 . 1 1 3 3 TYR CB C 13 43.400 . . 1 . . . . 3 Y CB . 16254 1 12 . 1 1 3 3 TYR N N 15 117.600 . . 1 . . . . 3 Y N . 16254 1 13 . 1 1 4 4 CYS C C 13 173.100 . . 1 . . . . 4 C C . 16254 1 14 . 1 1 4 4 CYS CA C 13 54.350 . . 1 . . . . 4 C CA . 16254 1 15 . 1 1 4 4 CYS CB C 13 46.200 . . 1 . . . . 4 C CB . 16254 1 16 . 1 1 4 4 CYS N N 15 130.600 . . 1 . . . . 4 C N . 16254 1 17 . 1 1 5 5 ARG C C 13 175.350 . . 1 . . . . 5 R C . 16254 1 18 . 1 1 5 5 ARG CA C 13 55.800 . . 1 . . . . 5 R CA . 16254 1 19 . 1 1 5 5 ARG CB C 13 35.600 . . 1 . . . . 5 R CB . 16254 1 20 . 1 1 5 5 ARG CD C 13 43.150 . . 1 . . . . 5 R CD . 16254 1 21 . 1 1 5 5 ARG CG C 13 28.450 . . 1 . . . . 5 R CG . 16254 1 22 . 1 1 5 5 ARG CZ C 13 159.900 . . 1 . . . . 5 R CZ . 16254 1 23 . 1 1 5 5 ARG N N 15 123.100 . . 1 . . . . 5 R N . 16254 1 24 . 1 1 6 6 ILE C C 13 174.300 . . 1 . . . . 6 I C . 16254 1 25 . 1 1 6 6 ILE CA C 13 58.150 . . 1 . . . . 6 I CA . 16254 1 26 . 1 1 6 6 ILE CB C 13 42.850 . . 1 . . . . 6 I CB . 16254 1 27 . 1 1 6 6 ILE CD1 C 13 11.800 . . 1 . . . . 6 I CD1 . 16254 1 28 . 1 1 6 6 ILE CG1 C 13 16.850 . . 1 . . . . 6 I CG1 . 16254 1 29 . 1 1 6 6 ILE CG2 C 13 29.900 . . 1 . . . . 6 I CG2 . 16254 1 30 . 1 1 6 6 ILE N N 15 122.300 . . 1 . . . . 6 I N . 16254 1 31 . 1 1 7 7 PRO C C 13 174.350 . . 1 . . . . 7 P C . 16254 1 32 . 1 1 7 7 PRO CA C 13 63.950 . . 1 . . . . 7 P CA . 16254 1 33 . 1 1 7 7 PRO CB C 13 34.600 . . 1 . . . . 7 P CB . 16254 1 34 . 1 1 7 7 PRO CD C 13 49.300 . . 1 . . . . 7 P CD . 16254 1 35 . 1 1 7 7 PRO CG C 13 24.850 . . 1 . . . . 7 P CG . 16254 1 36 . 1 1 7 7 PRO N N 15 134.400 . . 1 . . . . 7 P N . 16254 1 37 . 1 1 8 8 ALA C C 13 174.750 . . 1 . . . . 8 A C . 16254 1 38 . 1 1 8 8 ALA CA C 13 50.550 . . 1 . . . . 8 A CA . 16254 1 39 . 1 1 8 8 ALA CB C 13 22.200 . . 1 . . . . 8 A CB . 16254 1 40 . 1 1 8 8 ALA N N 15 122.600 . . 1 . . . . 8 A N . 16254 1 41 . 1 1 9 9 CYS C C 13 174.700 . . 1 . . . . 9 C C . 16254 1 42 . 1 1 9 9 CYS CA C 13 52.500 . . 1 . . . . 9 C CA . 16254 1 43 . 1 1 9 9 CYS CB C 13 35.200 . . 1 . . . . 9 C CB . 16254 1 44 . 1 1 9 9 CYS N N 15 115.600 . . 1 . . . . 9 C N . 16254 1 45 . 1 1 10 10 ILE C C 13 175.100 . . 1 . . . . 10 I C . 16254 1 46 . 1 1 10 10 ILE CA C 13 59.600 . . 1 . . . . 10 I CA . 16254 1 47 . 1 1 10 10 ILE CB C 13 39.200 . . 1 . . . . 10 I CB . 16254 1 48 . 1 1 10 10 ILE CD1 C 13 13.850 . . 1 . . . . 10 I CD1 . 16254 1 49 . 1 1 10 10 ILE CG1 C 13 17.600 . . 1 . . . . 10 I CG1 . 16254 1 50 . 1 1 10 10 ILE CG2 C 13 25.500 . . 1 . . . . 10 I CG2 . 16254 1 51 . 1 1 10 10 ILE N N 15 115.400 . . 1 . . . . 10 I N . 16254 1 52 . 1 1 11 11 ALA C C 13 177.050 . . 1 . . . . 11 A C . 16254 1 53 . 1 1 11 11 ALA CA C 13 53.500 . . 1 . . . . 11 A CA . 16254 1 54 . 1 1 11 11 ALA CB C 13 18.250 . . 1 . . . . 11 A CB . 16254 1 55 . 1 1 11 11 ALA N N 15 121.900 . . 1 . . . . 11 A N . 16254 1 56 . 1 1 12 12 GLY C C 13 174.500 . . 1 . . . . 12 G C . 16254 1 57 . 1 1 12 12 GLY CA C 13 44.250 . . 1 . . . . 12 G CA . 16254 1 58 . 1 1 12 12 GLY N N 15 109.600 . . 1 . . . . 12 G N . 16254 1 59 . 1 1 13 13 GLU C C 13 175.300 . . 1 . . . . 13 E C . 16254 1 60 . 1 1 13 13 GLU CA C 13 54.100 . . 1 . . . . 13 E CA . 16254 1 61 . 1 1 13 13 GLU CB C 13 33.100 . . 1 . . . . 13 E CB . 16254 1 62 . 1 1 13 13 GLU CD C 13 183.450 . . 1 . . . . 13 E CD . 16254 1 63 . 1 1 13 13 GLU CG C 13 36.100 . . 1 . . . . 13 E CG . 16254 1 64 . 1 1 13 13 GLU N N 15 121.300 . . 1 . . . . 13 E N . 16254 1 65 . 1 1 14 14 ARG C C 13 173.100 . . 1 . . . . 14 R C . 16254 1 66 . 1 1 14 14 ARG CA C 13 54.400 . . 1 . . . . 14 R CA . 16254 1 67 . 1 1 14 14 ARG N N 15 130.600 . . 1 . . . . 14 R N . 16254 1 68 . 1 1 15 15 ARG C C 13 177.000 . . 1 . . . . 15 R C . 16254 1 69 . 1 1 15 15 ARG CA C 13 56.300 . . 1 . . . . 15 R CA . 16254 1 70 . 1 1 15 15 ARG CB C 13 30.000 . . 1 . . . . 15 R CB . 16254 1 71 . 1 1 15 15 ARG CD C 13 44.150 . . 1 . . . . 15 R CD . 16254 1 72 . 1 1 15 15 ARG CG C 13 28.650 . . 1 . . . . 15 R CG . 16254 1 73 . 1 1 15 15 ARG CZ C 13 158.800 . . 1 . . . . 15 R CZ . 16254 1 74 . 1 1 15 15 ARG N N 15 122.800 . . 1 . . . . 15 R N . 16254 1 75 . 1 1 16 16 TYR C C 13 175.200 . . 1 . . . . 16 Y C . 16254 1 76 . 1 1 16 16 TYR CA C 13 58.000 . . 1 . . . . 16 Y CA . 16254 1 77 . 1 1 16 16 TYR CB C 13 40.200 . . 1 . . . . 16 Y CB . 16254 1 78 . 1 1 16 16 TYR CG C 13 133.200 . . 1 . . . . 16 Y CG . 16254 1 79 . 1 1 16 16 TYR N N 15 128.100 . . 1 . . . . 16 Y N . 16254 1 80 . 1 1 17 17 GLY C C 13 173.750 . . 1 . . . . 17 G C . 16254 1 81 . 1 1 17 17 GLY CA C 13 46.700 . . 1 . . . . 17 G CA . 16254 1 82 . 1 1 17 17 GLY N N 15 107.300 . . 1 . . . . 17 G N . 16254 1 83 . 1 1 18 18 THR C C 13 173.400 . . 1 . . . . 18 T C . 16254 1 84 . 1 1 18 18 THR CA C 13 61.100 . . 1 . . . . 18 T CA . 16254 1 85 . 1 1 18 18 THR CB C 13 71.300 . . 1 . . . . 18 T CB . 16254 1 86 . 1 1 18 18 THR CG2 C 13 23.400 . . . . . . . 18 T CG . 16254 1 87 . 1 1 18 18 THR N N 15 124.200 . . 1 . . . . 18 T N . 16254 1 88 . 1 1 19 19 CYS C C 13 173.400 . . 1 . . . . 19 C C . 16254 1 89 . 1 1 19 19 CYS CA C 13 53.250 . . 1 . . . . 19 C CA . 16254 1 90 . 1 1 19 19 CYS CB C 13 44.750 . . 1 . . . . 19 C CB . 16254 1 91 . 1 1 19 19 CYS N N 15 122.300 . . 1 . . . . 19 C N . 16254 1 92 . 1 1 20 20 ILE C C 13 175.200 . . 1 . . . . 20 I C . 16254 1 93 . 1 1 20 20 ILE CA C 13 61.350 . . 1 . . . . 20 I CA . 16254 1 94 . 1 1 20 20 ILE CB C 13 37.600 . . 1 . . . . 20 I CB . 16254 1 95 . 1 1 20 20 ILE CD1 C 13 13.100 . . 1 . . . . 20 I CD1 . 16254 1 96 . 1 1 20 20 ILE CG1 C 13 17.800 . . 1 . . . . 20 I CG1 . 16254 1 97 . 1 1 20 20 ILE CG2 C 13 26.150 . . 1 . . . . 20 I CG2 . 16254 1 98 . 1 1 20 20 ILE N N 15 123.600 . . 1 . . . . 20 I N . 16254 1 99 . 1 1 21 21 TYR C C 13 174.300 . . 1 . . . . 21 Y C . 16254 1 100 . 1 1 21 21 TYR CA C 13 56.700 . . 1 . . . . 21 Y CA . 16254 1 101 . 1 1 21 21 TYR CB C 13 39.450 . . 1 . . . . 21 Y CB . 16254 1 102 . 1 1 21 21 TYR CG C 13 128.500 . . 1 . . . . 21 Y CG . 16254 1 103 . 1 1 21 21 TYR N N 15 125.500 . . 1 . . . . 21 Y N . 16254 1 104 . 1 1 22 22 GLN C C 13 175.450 . . 1 . . . . 22 Q C . 16254 1 105 . 1 1 22 22 GLN CA C 13 55.850 . . 1 . . . . 22 Q CA . 16254 1 106 . 1 1 22 22 GLN CB C 13 25.550 . . 1 . . . . 22 Q CB . 16254 1 107 . 1 1 22 22 GLN CD C 13 178.200 . . 1 . . . . 22 Q CD . 16254 1 108 . 1 1 22 22 GLN CG C 13 33.600 . . 1 . . . . 22 Q CG . 16254 1 109 . 1 1 22 22 GLN N N 15 129.000 . . 1 . . . . 22 Q N . 16254 1 110 . 1 1 23 23 GLY C C 13 172.000 . . 1 . . . . 23 G C . 16254 1 111 . 1 1 23 23 GLY CA C 13 45.700 . . 1 . . . . 23 G CA . 16254 1 112 . 1 1 23 23 GLY N N 15 103.400 . . 1 . . . . 23 G N . 16254 1 113 . 1 1 24 24 ARG C C 13 173.700 . . 1 . . . . 24 R C . 16254 1 114 . 1 1 24 24 ARG CA C 13 53.400 . . 1 . . . . 24 R CA . 16254 1 115 . 1 1 24 24 ARG CB C 13 34.100 . . 1 . . . . 24 R CB . 16254 1 116 . 1 1 24 24 ARG CD C 13 42.900 . . 1 . . . . 24 R CD . 16254 1 117 . 1 1 24 24 ARG CG C 13 27.200 . . 1 . . . . 24 R CG . 16254 1 118 . 1 1 24 24 ARG N N 15 118.400 . . 1 . . . . 24 R N . 16254 1 119 . 1 1 25 25 LEU C C 13 176.100 . . 1 . . . . 25 L C . 16254 1 120 . 1 1 25 25 LEU CA C 13 53.350 . . 1 . . . . 25 L CA . 16254 1 121 . 1 1 25 25 LEU CB C 13 42.900 . . 1 . . . . 25 L CB . 16254 1 122 . 1 1 25 25 LEU CD1 C 13 25.000 . . 2 . . . . 25 L CD1 . 16254 1 123 . 1 1 25 25 LEU CD2 C 13 24.100 . . 2 . . . . 25 L CD2 . 16254 1 124 . 1 1 25 25 LEU CG C 13 27.100 . . 1 . . . . 25 L CG . 16254 1 125 . 1 1 25 25 LEU N N 15 120.200 . . 1 . . . . 25 L N . 16254 1 126 . 1 1 26 26 TRP C C 13 177.000 . . 1 . . . . 26 W C . 16254 1 127 . 1 1 26 26 TRP CA C 13 53.750 . . 1 . . . . 26 W CA . 16254 1 128 . 1 1 26 26 TRP CB C 13 30.700 . . 1 . . . . 26 W CB . 16254 1 129 . 1 1 26 26 TRP N N 15 120.700 . . 1 . . . . 26 W N . 16254 1 130 . 1 1 27 27 ALA C C 13 174.700 . . 1 . . . . 27 A C . 16254 1 131 . 1 1 27 27 ALA CA C 13 52.850 . . 1 . . . . 27 A CA . 16254 1 132 . 1 1 27 27 ALA CB C 13 18.600 . . 1 . . . . 27 A CB . 16254 1 133 . 1 1 27 27 ALA N N 15 127.100 . . 1 . . . . 27 A N . 16254 1 134 . 1 1 28 28 PHE CA C 13 58.350 . . 1 . . . . 28 F CA . 16254 1 135 . 1 1 28 28 PHE CB C 13 41.550 . . 1 . . . . 28 F CB . 16254 1 136 . 1 1 28 28 PHE CG C 13 130.900 . . 1 . . . . 28 F CG . 16254 1 137 . 1 1 28 28 PHE N N 15 123.800 . . 1 . . . . 28 F N . 16254 1 138 . 1 1 29 29 CYS C C 13 174.400 . . 1 . . . . 29 C C . 16254 1 139 . 1 1 29 29 CYS CA C 13 54.650 . . 1 . . . . 29 C CA . 16254 1 140 . 1 1 29 29 CYS CB C 13 40.450 . . 1 . . . . 29 C CB . 16254 1 141 . 1 1 29 29 CYS N N 15 121.900 . . 1 . . . . 29 C N . 16254 1 142 . 1 1 30 30 CYS C C 13 179.200 . . 1 . . . . 30 C C . 16254 1 143 . 1 1 30 30 CYS CA C 13 57.000 . . 1 . . . . 30 C CA . 16254 1 144 . 1 1 30 30 CYS CB C 13 48.600 . . 1 . . . . 30 C CB . 16254 1 145 . 1 1 30 30 CYS N N 15 121.100 . . 1 . . . . 30 C N . 16254 1 stop_ save_